============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 24 1.040 -5.267 -5.742 11.688 -99.200 -91.000 TRP6 24 1.020 -5.348 -3.521 10.897 -99.200 -91.000 PHE 31 1.000 -0.040 -10.187 7.307 -99.200 -91.000 TYR 33 0.840 -9.630 -9.069 0.183 -99.200 -91.000 PHE 34 1.000 -1.636 -5.599 0.859 -99.200 -91.000 TRP 57 1.040 13.105 -4.951 3.070 -99.200 -91.000 TRP6 57 1.020 11.919 -6.167 1.433 -99.200 -91.000 PHE 58 1.000 15.557 -3.194 8.149 -99.200 -91.000 HIS 87 0.900 12.892 -7.436 -8.098 -99.200 -91.000 PHE 88 1.000 16.084 -1.670 -10.164 -99.200 -91.000 TRP 113 1.040 -0.439 -2.738 -7.394 -99.200 -91.000 TRP6 113 1.020 -2.344 -3.527 -6.247 -99.200 -91.000 TYR 121 0.840 -2.153 5.839 1.070 -99.200 -91.000 HIS 127 0.900 1.835 11.164 -7.357 -99.200 -91.000 HIS 130 0.900 -8.798 11.284 -12.572 -99.200 -91.000 PHE 134 1.000 -8.222 -0.200 -4.547 -99.200 -91.000 PHE 142 1.000 -7.805 -3.348 17.831 -99.200 -91.000 PHE 147 1.000 -5.089 9.562 15.908 -99.200 -91.000 PHE 148 1.000 -4.882 7.637 5.377 -99.200 -91.000 TYR 156 0.840 -8.253 11.937 -2.937 -99.200 -91.000 TYR 162 0.840 -12.636 -0.726 -8.439 -99.200 -91.000 TYR 177 0.840 -10.978 -7.270 7.685 -99.200 -91.000 PHE 179 1.000 -9.831 -4.456 1.493 -99.200 -91.000 TYR 182 0.840 -12.444 7.506 0.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yhoA9 VAL 1 HA 0.00 0.16 0.32 -0.75 4.13 3.86 1yhoA9 VAL 1 HB -0.01 -0.09 0.13 -0.04 2.12 2.12 1yhoA9 VAL 1 HG13 -0.00 -0.00 0.17 -0.04 0.97 1.10 1yhoA9 VAL 1 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 1yhoA9 GLY 2 H -0.02 0.19 0.13 -0.55 8.43 8.18 1yhoA9 GLY 2 HA2 -0.04 -0.04 0.28 -0.51 4.01 3.70 1yhoA9 GLY 2 HA3 -0.03 0.10 0.57 -0.51 4.01 4.14 1yhoA9 SER 3 H -0.02 0.26 0.01 -0.55 8.46 8.17 1yhoA9 SER 3 HA -0.04 0.18 0.89 -0.75 4.49 4.77 1yhoA9 SER 3 HB2 -0.00 0.09 0.15 -0.04 3.95 4.15 1yhoA9 SER 3 HB3 -0.03 -0.06 -0.01 -0.04 3.93 3.79 1yhoA9 LEU 4 H -0.07 0.30 0.17 -0.55 8.37 8.22 1yhoA9 LEU 4 HA -0.09 0.12 1.01 -0.75 4.35 4.63 1yhoA9 LEU 4 HB2 -0.12 0.06 0.14 -0.04 1.64 1.68 1yhoA9 LEU 4 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.43 1yhoA9 LEU 4 HG -0.09 0.05 -0.35 -0.04 1.64 1.20 1yhoA9 LEU 4 HD13 -0.22 0.02 -0.18 -0.04 0.93 0.51 1yhoA9 LEU 4 HD23 -0.24 -0.01 -0.11 -0.04 0.89 0.49 1yhoA9 ASN 5 H -0.23 0.52 0.21 -0.55 8.53 8.48 1yhoA9 ASN 5 HA -0.16 0.24 1.14 -0.75 4.76 5.22 1yhoA9 ASN 5 HB2 -0.90 0.18 0.19 -0.04 2.88 2.30 1yhoA9 ASN 5 HB3 -0.95 -0.04 -0.02 -0.04 2.79 1.74 1yhoA9 ASN 5 HD21 -0.20 -0.13 -0.48 -0.04 7.03 6.18 1yhoA9 ASN 5 HD22 -0.10 0.00 -0.12 -0.04 7.74 7.49 1yhoA9 CYS 6 H -0.04 0.90 0.38 -0.55 8.50 9.19 1yhoA9 CYS 6 HA 0.01 0.05 1.16 -0.75 4.58 5.05 1yhoA9 CYS 6 HB2 -0.32 0.02 0.17 -0.04 2.97 2.80 1yhoA9 CYS 6 HB3 -0.42 -0.06 0.01 -0.04 2.97 2.46 1yhoA9 ILE 7 H 0.23 0.52 0.29 -0.55 8.25 8.73 1yhoA9 ILE 7 HA 0.33 0.26 1.18 -0.75 4.18 5.19 1yhoA9 ILE 7 HB -0.05 -0.03 -0.05 -0.04 1.89 1.72 1yhoA9 ILE 7 HG12 0.39 -0.04 -0.28 -0.04 1.49 1.51 1yhoA9 ILE 7 HG13 0.33 0.04 -0.01 -0.04 1.21 1.53 1yhoA9 ILE 7 HG23 0.30 0.03 0.10 -0.04 0.93 1.32 1yhoA9 ILE 7 HD13 0.12 -0.01 -0.08 -0.04 0.88 0.87 1yhoA9 VAL 8 H 0.21 0.84 0.37 -0.55 8.24 9.11 1yhoA9 VAL 8 HA 0.21 0.11 0.83 -0.75 4.13 4.52 1yhoA9 VAL 8 HB -0.04 0.01 0.02 -0.04 2.12 2.06 1yhoA9 VAL 8 HG13 0.25 -0.03 -0.36 -0.04 0.97 0.80 1yhoA9 VAL 8 HG23 -0.45 -0.01 -0.16 -0.04 0.95 0.29 1yhoA9 ALA 9 H 0.10 0.12 0.18 -0.55 8.40 8.25 1yhoA9 ALA 9 HA -0.03 0.03 0.97 -0.75 4.34 4.55 1yhoA9 ALA 9 HB3 0.29 0.01 0.06 -0.04 1.41 1.73 1yhoA9 VAL 10 H -0.05 0.87 0.43 -0.55 8.24 8.94 1yhoA9 VAL 10 HA 0.09 0.28 0.93 -0.75 4.13 4.67 1yhoA9 VAL 10 HB -0.07 -0.04 -0.04 -0.04 2.12 1.92 1yhoA9 VAL 10 HG13 -0.47 -0.00 -0.30 -0.04 0.97 0.16 1yhoA9 VAL 10 HG23 -0.17 0.01 -0.13 -0.04 0.95 0.62 1yhoA9 SER 11 H 0.16 0.81 0.34 -0.55 8.46 9.22 1yhoA9 SER 11 HA 0.13 0.13 0.73 -0.75 4.49 4.72 1yhoA9 SER 11 HB2 0.22 -0.04 0.20 -0.04 3.95 4.30 1yhoA9 SER 11 HB3 0.37 0.08 0.09 -0.04 3.93 4.43 1yhoA9 GLN 12 H 0.10 0.47 0.39 -0.55 8.47 8.88 1yhoA9 GLN 12 HA 0.04 0.08 0.41 -0.75 4.36 4.14 1yhoA9 GLN 12 HB2 0.03 0.13 0.25 -0.04 2.15 2.52 1yhoA9 GLN 12 HB3 0.04 -0.02 0.07 -0.04 2.02 2.06 1yhoA9 GLN 12 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 1yhoA9 GLN 12 HG3 0.02 0.01 0.05 -0.04 2.39 2.43 1yhoA9 GLN 12 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 1yhoA9 GLN 12 HE22 0.01 0.01 -0.04 -0.04 7.69 7.64 1yhoA9 ASN 13 H 0.12 0.02 -0.39 -0.55 8.53 7.74 1yhoA9 ASN 13 HA 0.10 0.22 0.69 -0.75 4.76 5.02 1yhoA9 ASN 13 HB2 0.13 -0.07 0.11 -0.04 2.88 3.01 1yhoA9 ASN 13 HB3 0.23 0.02 0.10 -0.04 2.79 3.10 1yhoA9 ASN 13 HD21 0.23 0.02 0.07 -0.04 7.03 7.30 1yhoA9 ASN 13 HD22 0.13 0.00 0.03 -0.04 7.74 7.86 1yhoA9 MET 14 H 0.11 0.43 -0.57 -0.55 8.47 7.89 1yhoA9 MET 14 HA 0.11 0.10 0.25 -0.75 4.52 4.24 1yhoA9 MET 14 HB2 0.19 0.13 -0.40 -0.04 2.15 2.03 1yhoA9 MET 14 HB3 0.28 -0.13 0.30 -0.04 2.03 2.44 1yhoA9 MET 14 HG2 0.14 0.05 -0.02 -0.04 2.63 2.75 1yhoA9 MET 14 HG3 0.08 0.03 -0.05 -0.04 2.56 2.58 1yhoA9 MET 14 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 1yhoA9 GLY 15 H 0.14 -0.03 -0.26 -0.55 8.43 7.74 1yhoA9 GLY 15 HA2 -0.03 0.33 0.84 -0.51 4.01 4.64 1yhoA9 GLY 15 HA3 0.02 -0.01 0.19 -0.51 4.01 3.70 1yhoA9 ILE 16 H -0.05 0.27 0.28 -0.55 8.25 8.20 1yhoA9 ILE 16 HA 0.04 0.31 1.02 -0.75 4.18 4.80 1yhoA9 ILE 16 HB 0.01 -0.03 0.02 -0.04 1.89 1.85 1yhoA9 ILE 16 HG12 -0.02 0.29 0.16 -0.04 1.49 1.88 1yhoA9 ILE 16 HG13 -0.04 -0.01 0.06 -0.04 1.21 1.18 1yhoA9 ILE 16 HG23 0.13 0.03 -0.18 -0.04 0.93 0.88 1yhoA9 ILE 16 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 1yhoA9 GLY 17 H -0.09 0.07 0.28 -0.55 8.43 8.14 1yhoA9 GLY 17 HA2 -0.20 0.15 0.47 -0.51 4.01 3.92 1yhoA9 GLY 17 HA3 -0.16 0.06 0.27 -0.51 4.01 3.67 1yhoA9 LYS 18 H -0.15 0.85 0.26 -0.55 8.42 8.82 1yhoA9 LYS 18 HA -0.09 -0.03 1.07 -0.75 4.32 4.51 1yhoA9 LYS 18 HB2 -0.08 0.18 0.06 -0.04 1.87 1.99 1yhoA9 LYS 18 HB3 -0.08 0.11 0.04 -0.04 1.79 1.82 1yhoA9 LYS 18 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.35 1yhoA9 LYS 18 HG3 -0.07 -0.21 -0.06 -0.04 1.46 1.08 1yhoA9 LYS 18 HD2 -0.03 0.14 -0.14 -0.04 1.69 1.62 1yhoA9 LYS 18 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.52 1yhoA9 LYS 18 HE2 -0.03 -0.01 -0.14 -0.04 2.99 2.77 1yhoA9 LYS 18 HE3 -0.02 -0.09 -0.36 -0.04 2.99 2.48 1yhoA9 ASN 19 H -0.06 0.13 0.17 -0.55 8.53 8.22 1yhoA9 ASN 19 HA -0.04 0.03 0.33 -0.75 4.76 4.32 1yhoA9 ASN 19 HB2 -0.05 -0.04 -0.39 -0.04 2.88 2.36 1yhoA9 ASN 19 HB3 -0.05 0.12 0.22 -0.04 2.79 3.03 1yhoA9 ASN 19 HD21 -0.03 -0.08 0.05 -0.04 7.03 6.93 1yhoA9 ASN 19 HD22 -0.03 0.02 0.02 -0.04 7.74 7.72 1yhoA9 GLY 20 H -0.06 -0.03 -0.33 -0.55 8.43 7.46 1yhoA9 GLY 20 HA2 -0.04 -0.08 0.17 -0.51 4.01 3.54 1yhoA9 GLY 20 HA3 -0.03 0.14 0.44 -0.51 4.01 4.05 1yhoA9 ASP 21 H -0.11 0.11 -0.45 -0.55 8.40 7.40 1yhoA9 ASP 21 HA -0.14 0.16 0.80 -0.75 4.63 4.69 1yhoA9 ASP 21 HB2 -0.10 0.04 -0.24 -0.04 2.71 2.37 1yhoA9 ASP 21 HB3 -0.16 0.08 -0.09 -0.04 2.70 2.49 1yhoA9 LEU 22 H -0.31 0.15 0.11 -0.55 8.37 7.76 1yhoA9 LEU 22 HA -0.57 0.16 0.55 -0.75 4.35 3.73 1yhoA9 LEU 22 HB2 -0.93 0.18 0.07 -0.04 1.64 0.92 1yhoA9 LEU 22 HB3 -2.00 -0.03 0.09 -0.04 1.64 -0.35 1yhoA9 LEU 22 HG -0.33 -0.04 0.09 -0.04 1.64 1.32 1yhoA9 LEU 22 HD13 -0.27 -0.00 0.01 -0.04 0.93 0.62 1yhoA9 LEU 22 HD23 -0.35 -0.01 -0.00 -0.04 0.89 0.48 1yhoA9 PRO 23 HA -0.28 0.07 0.32 -0.51 4.44 4.05 1yhoA9 PRO 23 HB2 0.08 0.03 -0.10 -0.04 2.28 2.25 1yhoA9 PRO 23 HB3 0.05 -0.02 -0.09 -0.04 2.02 1.91 1yhoA9 PRO 23 HG2 0.17 0.02 -0.20 -0.04 2.03 1.98 1yhoA9 PRO 23 HG3 -0.08 -0.07 -0.24 -0.04 2.03 1.60 1yhoA9 PRO 23 HD2 -1.22 0.10 0.09 -0.04 3.68 2.61 1yhoA9 PRO 23 HD3 -0.43 0.28 0.06 -0.04 3.65 3.52 1yhoA9 TRP 24 H -0.79 0.03 -0.26 -0.55 7.97 6.40 1yhoA9 TRP 24 HA -0.77 0.17 0.68 -0.75 4.62 3.95 1yhoA9 TRP 24 HB2 -0.16 0.07 -0.07 -0.04 3.23 3.03 1yhoA9 TRP 24 HB3 -0.28 -0.06 -0.07 -0.04 3.23 2.78 1yhoA9 TRP 24 HD1 -0.08 0.21 -0.19 -0.04 7.22 7.11 1yhoA9 TRP 24 HE1 -0.03 -0.07 -0.05 -0.04 10.20 10.01 1yhoA9 TRP 24 HE3 -0.14 -0.04 -0.09 -0.04 7.59 7.27 1yhoA9 TRP 24 HZ2 -0.08 -0.01 -0.04 -0.04 7.44 7.26 1yhoA9 TRP 24 HZ3 -0.05 -0.02 -0.18 -0.04 7.13 6.83 1yhoA9 TRP 24 HH2 -0.08 -0.00 -0.17 -0.04 7.19 6.89 1yhoA9 PRO 25 HA -0.11 0.08 0.27 -0.51 4.44 4.17 1yhoA9 PRO 25 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 1yhoA9 PRO 25 HB3 -0.02 0.00 0.14 -0.04 2.02 2.10 1yhoA9 PRO 25 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1yhoA9 PRO 25 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 1yhoA9 PRO 25 HD2 0.10 0.07 0.11 -0.04 3.68 3.91 1yhoA9 PRO 25 HD3 -0.14 0.20 0.23 -0.04 3.65 3.90 1yhoA9 PRO 26 HA -0.13 0.03 0.38 -0.51 4.44 4.20 1yhoA9 PRO 26 HB2 -0.10 -0.03 0.08 -0.04 2.28 2.19 1yhoA9 PRO 26 HB3 -0.21 0.03 0.05 -0.04 2.02 1.86 1yhoA9 PRO 26 HG2 -0.08 0.03 0.09 -0.04 2.03 2.03 1yhoA9 PRO 26 HG3 -0.11 0.07 0.10 -0.04 2.03 2.05 1yhoA9 PRO 26 HD2 -0.04 0.09 0.18 -0.04 3.68 3.87 1yhoA9 PRO 26 HD3 -0.08 0.14 0.19 -0.04 3.65 3.87 1yhoA9 LEU 27 H 0.02 0.20 0.16 -0.55 8.37 8.20 1yhoA9 LEU 27 HA 0.08 0.17 0.93 -0.75 4.35 4.77 1yhoA9 LEU 27 HB2 0.43 0.22 0.04 -0.04 1.64 2.29 1yhoA9 LEU 27 HB3 0.26 -0.27 0.04 -0.04 1.64 1.63 1yhoA9 LEU 27 HG 0.08 -0.19 -0.00 -0.04 1.64 1.48 1yhoA9 LEU 27 HD13 0.13 0.09 -0.26 -0.04 0.93 0.85 1yhoA9 LEU 27 HD23 -0.36 0.02 -0.08 -0.04 0.89 0.42 1yhoA9 ARG 28 H 0.04 0.25 0.11 -0.55 8.46 8.31 1yhoA9 ARG 28 HA 0.02 0.17 0.51 -0.75 4.34 4.29 1yhoA9 ARG 28 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 1yhoA9 ARG 28 HB3 0.05 0.02 0.02 -0.04 1.80 1.85 1yhoA9 ARG 28 HG2 0.05 0.00 0.02 -0.04 1.67 1.69 1yhoA9 ARG 28 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 1yhoA9 ARG 28 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1yhoA9 ARG 28 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1yhoA9 ASN 29 H 0.12 0.09 -0.01 -0.55 8.53 8.18 1yhoA9 ASN 29 HA 0.16 0.15 0.43 -0.75 4.76 4.74 1yhoA9 ASN 29 HB2 0.16 -0.06 0.05 -0.04 2.88 2.99 1yhoA9 ASN 29 HB3 0.18 0.09 -0.13 -0.04 2.79 2.90 1yhoA9 ASN 29 HD21 0.06 -0.01 -0.06 -0.04 7.03 6.98 1yhoA9 ASN 29 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 1yhoA9 GLU 30 H 0.23 0.02 -0.32 -0.55 8.60 7.98 1yhoA9 GLU 30 HA 0.36 0.13 0.34 -0.75 4.29 4.36 1yhoA9 GLU 30 HB2 0.08 -0.05 0.01 -0.04 2.09 2.09 1yhoA9 GLU 30 HB3 0.40 0.09 -0.04 -0.04 1.99 2.40 1yhoA9 GLU 30 HG2 0.29 0.02 -0.07 -0.04 2.34 2.54 1yhoA9 GLU 30 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.21 1yhoA9 PHE 31 H 0.51 0.31 -0.29 -0.55 8.34 8.31 1yhoA9 PHE 31 HA 0.14 0.08 0.44 -0.75 4.62 4.53 1yhoA9 PHE 31 HB2 0.08 0.09 0.24 -0.04 3.15 3.51 1yhoA9 PHE 31 HB3 0.07 0.01 -0.02 -0.04 3.06 3.08 1yhoA9 PHE 31 HD2 0.06 -0.00 0.05 -0.04 7.28 7.34 1yhoA9 PHE 31 HE2 -0.02 0.01 0.02 -0.04 7.38 7.35 1yhoA9 PHE 31 HZ -0.08 0.03 0.01 -0.04 7.32 7.25 1yhoA9 ARG 32 H 0.28 0.57 -0.09 -0.55 8.46 8.67 1yhoA9 ARG 32 HA 0.15 0.06 0.43 -0.75 4.34 4.23 1yhoA9 ARG 32 HB2 0.14 0.13 0.17 -0.04 1.90 2.31 1yhoA9 ARG 32 HB3 0.16 0.00 0.06 -0.04 1.80 1.99 1yhoA9 ARG 32 HG2 0.08 -0.01 -0.03 -0.04 1.67 1.67 1yhoA9 ARG 32 HG3 0.08 -0.01 0.06 -0.04 1.67 1.75 1yhoA9 ARG 32 HD2 0.09 -0.00 0.02 -0.04 3.22 3.28 1yhoA9 ARG 32 HD3 0.07 -0.03 0.00 -0.04 3.22 3.23 1yhoA9 TYR 33 H 0.32 0.52 -0.25 -0.55 8.29 8.33 1yhoA9 TYR 33 HA 0.04 0.02 0.42 -0.75 4.56 4.29 1yhoA9 TYR 33 HB2 0.09 0.01 0.12 -0.04 3.06 3.24 1yhoA9 TYR 33 HB3 0.18 0.04 0.09 -0.04 2.98 3.25 1yhoA9 TYR 33 HD2 -0.02 0.01 -0.09 -0.04 7.15 7.01 1yhoA9 TYR 33 HE2 -1.07 -0.00 -0.01 -0.04 6.85 5.73 1yhoA9 PHE 34 H 0.36 0.34 -0.45 -0.55 8.34 8.04 1yhoA9 PHE 34 HA 0.06 0.04 0.44 -0.75 4.62 4.41 1yhoA9 PHE 34 HB2 0.12 0.15 0.14 -0.04 3.15 3.52 1yhoA9 PHE 34 HB3 -0.01 0.08 0.15 -0.04 3.06 3.25 1yhoA9 PHE 34 HD2 0.09 -0.00 -0.17 -0.04 7.28 7.16 1yhoA9 PHE 34 HE2 0.10 0.02 -0.08 -0.04 7.38 7.38 1yhoA9 PHE 34 HZ 0.16 0.05 0.02 -0.04 7.32 7.52 1yhoA9 GLN 35 H 0.19 0.50 -0.08 -0.55 8.47 8.54 1yhoA9 GLN 35 HA 0.01 0.04 0.40 -0.75 4.36 4.05 1yhoA9 GLN 35 HB2 0.11 0.11 0.17 -0.04 2.15 2.50 1yhoA9 GLN 35 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 1yhoA9 GLN 35 HG2 0.02 -0.01 0.07 -0.04 2.40 2.44 1yhoA9 GLN 35 HG3 0.06 -0.01 0.03 -0.04 2.39 2.43 1yhoA9 GLN 35 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 1yhoA9 GLN 35 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 1yhoA9 ARG 36 H -0.06 0.38 -0.36 -0.55 8.46 7.87 1yhoA9 ARG 36 HA -0.11 0.03 0.41 -0.75 4.34 3.92 1yhoA9 ARG 36 HB2 -0.07 0.14 0.14 -0.04 1.90 2.07 1yhoA9 ARG 36 HB3 -0.25 0.08 0.05 -0.04 1.80 1.64 1yhoA9 ARG 36 HG2 -0.06 -0.02 0.04 -0.04 1.67 1.58 1yhoA9 ARG 36 HG3 -0.04 -0.05 -0.00 -0.04 1.67 1.53 1yhoA9 ARG 36 HD2 -0.15 0.07 -0.27 -0.04 3.22 2.83 1yhoA9 ARG 36 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.06 1yhoA9 MET 37 H -0.34 0.42 -0.19 -0.55 8.47 7.81 1yhoA9 MET 37 HA -0.24 0.06 0.39 -0.75 4.52 3.98 1yhoA9 MET 37 HB2 -0.39 0.11 0.18 -0.04 2.15 2.01 1yhoA9 MET 37 HB3 -0.17 -0.03 -0.06 -0.04 2.03 1.74 1yhoA9 MET 37 HG2 -0.58 -0.02 0.05 -0.04 2.63 2.04 1yhoA9 MET 37 HG3 -0.83 0.05 0.04 -0.04 2.56 1.78 1yhoA9 MET 37 HE3 -0.03 0.01 -0.14 -0.04 2.10 1.89 1yhoA9 THR 38 H -0.45 0.42 -0.21 -0.55 8.28 7.49 1yhoA9 THR 38 HA -1.70 0.04 0.32 -0.75 4.39 2.30 1yhoA9 THR 38 HB -0.43 0.06 0.02 -0.04 4.32 3.92 1yhoA9 THR 38 HG23 -0.97 -0.02 -0.11 -0.04 1.22 0.08 1yhoA9 THR 39 H -0.29 0.45 -0.26 -0.55 8.28 7.64 1yhoA9 THR 39 HA -0.21 -0.00 0.40 -0.75 4.39 3.82 1yhoA9 THR 39 HB -0.13 0.05 0.14 -0.04 4.32 4.34 1yhoA9 THR 39 HG23 -0.08 -0.04 0.01 -0.04 1.22 1.07 1yhoA9 THR 40 H -0.18 0.50 -0.34 -0.55 8.28 7.71 1yhoA9 THR 40 HA -0.06 -0.05 0.43 -0.75 4.39 3.96 1yhoA9 THR 40 HB -0.07 0.12 0.22 -0.04 4.32 4.55 1yhoA9 THR 40 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1yhoA9 SER 41 H -0.05 0.35 0.33 -0.55 8.46 8.54 1yhoA9 SER 41 HA 0.05 0.11 0.62 -0.75 4.49 4.51 1yhoA9 SER 41 HB2 0.02 -0.15 0.08 -0.04 3.95 3.85 1yhoA9 SER 41 HB3 -0.05 0.11 0.05 -0.04 3.93 3.99 1yhoA9 SER 42 H 0.08 0.12 0.14 -0.55 8.46 8.25 1yhoA9 SER 42 HA 0.04 0.13 0.54 -0.75 4.49 4.45 1yhoA9 SER 42 HB2 0.05 -0.01 -0.02 -0.04 3.95 3.92 1yhoA9 SER 42 HB3 0.07 0.03 0.05 -0.04 3.93 4.04 1yhoA9 VAL 43 H 0.04 0.04 -0.04 -0.55 8.24 7.73 1yhoA9 VAL 43 HA 0.02 0.15 0.85 -0.75 4.13 4.40 1yhoA9 VAL 43 HB 0.02 0.10 -0.09 -0.04 2.12 2.10 1yhoA9 VAL 43 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1yhoA9 VAL 43 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 1yhoA9 GLU 44 H 0.01 0.16 0.12 -0.55 8.60 8.34 1yhoA9 GLU 44 HA -0.00 0.13 0.69 -0.75 4.29 4.36 1yhoA9 GLU 44 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 1yhoA9 GLU 44 HB3 -0.00 0.00 0.00 -0.04 1.99 1.95 1yhoA9 GLU 44 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 1yhoA9 GLU 44 HG3 -0.00 0.08 -0.09 -0.04 2.34 2.28 1yhoA9 GLY 45 H -0.01 0.18 0.20 -0.55 8.43 8.26 1yhoA9 GLY 45 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 1yhoA9 GLY 45 HA3 0.00 0.08 0.54 -0.51 4.01 4.13 1yhoA9 LYS 46 H -0.00 0.09 -0.26 -0.55 8.42 7.69 1yhoA9 LYS 46 HA 0.01 0.25 0.86 -0.75 4.32 4.68 1yhoA9 LYS 46 HB2 0.01 0.01 -0.18 -0.04 1.87 1.67 1yhoA9 LYS 46 HB3 0.02 0.00 -0.10 -0.04 1.79 1.67 1yhoA9 LYS 46 HG2 0.01 0.08 -0.21 -0.04 1.46 1.30 1yhoA9 LYS 46 HG3 0.01 -0.08 -0.15 -0.04 1.46 1.21 1yhoA9 LYS 46 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.52 1yhoA9 LYS 46 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 1yhoA9 LYS 46 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.82 1yhoA9 LYS 46 HE3 0.01 0.09 -0.12 -0.04 2.99 2.93 1yhoA9 GLN 47 H 0.01 0.34 0.21 -0.55 8.47 8.48 1yhoA9 GLN 47 HA -0.02 0.16 1.04 -0.75 4.36 4.79 1yhoA9 GLN 47 HB2 0.00 0.35 0.23 -0.04 2.15 2.69 1yhoA9 GLN 47 HB3 -0.02 -0.08 -0.00 -0.04 2.02 1.88 1yhoA9 GLN 47 HG2 -0.02 0.08 -0.10 -0.04 2.40 2.32 1yhoA9 GLN 47 HG3 0.00 0.01 -0.07 -0.04 2.39 2.30 1yhoA9 GLN 47 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1yhoA9 GLN 47 HE22 0.02 -0.05 -0.04 -0.04 7.69 7.58 1yhoA9 ASN 48 H -0.04 0.22 0.25 -0.55 8.53 8.41 1yhoA9 ASN 48 HA 0.06 0.14 1.05 -0.75 4.76 5.25 1yhoA9 ASN 48 HB2 -0.13 -0.00 0.04 -0.04 2.88 2.75 1yhoA9 ASN 48 HB3 0.13 0.04 -0.06 -0.04 2.79 2.86 1yhoA9 ASN 48 HD21 -0.24 0.10 -0.04 -0.04 7.03 6.80 1yhoA9 ASN 48 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.61 1yhoA9 LEU 49 H 0.09 0.55 0.35 -0.55 8.37 8.81 1yhoA9 LEU 49 HA 0.00 0.14 1.01 -0.75 4.35 4.75 1yhoA9 LEU 49 HB2 0.03 0.02 0.07 -0.04 1.64 1.73 1yhoA9 LEU 49 HB3 0.05 -0.05 0.06 -0.04 1.64 1.66 1yhoA9 LEU 49 HG 0.03 -0.02 -0.07 -0.04 1.64 1.54 1yhoA9 LEU 49 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 1yhoA9 LEU 49 HD23 0.05 0.02 -0.18 -0.04 0.89 0.74 1yhoA9 VAL 50 H 0.03 0.79 0.33 -0.55 8.24 8.84 1yhoA9 VAL 50 HA 0.19 0.17 1.12 -0.75 4.13 4.86 1yhoA9 VAL 50 HB 0.07 -0.02 -0.05 -0.04 2.12 2.09 1yhoA9 VAL 50 HG13 0.05 -0.05 -0.04 -0.04 0.97 0.89 1yhoA9 VAL 50 HG23 0.20 -0.00 -0.09 -0.04 0.95 1.02 1yhoA9 ILE 51 H 0.15 0.80 0.48 -0.55 8.25 9.12 1yhoA9 ILE 51 HA 0.04 0.25 1.09 -0.75 4.18 4.82 1yhoA9 ILE 51 HB 0.08 -0.09 0.11 -0.04 1.89 1.95 1yhoA9 ILE 51 HG12 0.05 0.04 -0.23 -0.04 1.49 1.31 1yhoA9 ILE 51 HG13 0.08 0.05 -0.18 -0.04 1.21 1.12 1yhoA9 ILE 51 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 1yhoA9 ILE 51 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.72 1yhoA9 MET 52 H 0.02 0.93 0.50 -0.55 8.47 9.37 1yhoA9 MET 52 HA 0.11 0.26 0.85 -0.75 4.52 4.99 1yhoA9 MET 52 HB2 0.11 0.02 -0.17 -0.04 2.15 2.07 1yhoA9 MET 52 HB3 0.10 -0.00 -0.07 -0.04 2.03 2.02 1yhoA9 MET 52 HG2 0.18 -0.19 -0.00 -0.04 2.63 2.58 1yhoA9 MET 52 HG3 0.14 0.14 0.04 -0.04 2.56 2.84 1yhoA9 MET 52 HE3 0.21 0.01 -0.13 -0.04 2.10 2.15 1yhoA9 GLY 53 H 0.10 0.16 0.04 -0.55 8.43 8.19 1yhoA9 GLY 53 HA2 0.05 0.25 0.89 -0.51 4.01 4.68 1yhoA9 GLY 53 HA3 0.08 -0.15 0.42 -0.51 4.01 3.85 1yhoA9 LYS 54 H 0.08 0.21 0.25 -0.55 8.42 8.41 1yhoA9 LYS 54 HA 0.11 0.18 0.43 -0.75 4.32 4.29 1yhoA9 LYS 54 HB2 0.10 0.08 0.15 -0.04 1.87 2.16 1yhoA9 LYS 54 HB3 0.15 -0.08 0.17 -0.04 1.79 1.99 1yhoA9 LYS 54 HG2 0.54 0.03 -0.05 -0.04 1.46 1.94 1yhoA9 LYS 54 HG3 0.25 0.05 0.01 -0.04 1.46 1.73 1yhoA9 LYS 54 HD2 0.14 -0.06 0.02 -0.04 1.69 1.75 1yhoA9 LYS 54 HD3 0.22 0.02 -0.08 -0.04 1.68 1.80 1yhoA9 LYS 54 HE2 0.37 0.06 -0.03 -0.04 2.99 3.35 1yhoA9 LYS 54 HE3 0.16 -0.04 -0.02 -0.04 2.99 3.06 1yhoA9 LYS 55 H 0.14 0.01 0.01 -0.55 8.42 8.02 1yhoA9 LYS 55 HA 0.22 0.18 0.40 -0.75 4.32 4.36 1yhoA9 LYS 55 HB2 0.08 -0.16 0.13 -0.04 1.87 1.88 1yhoA9 LYS 55 HB3 0.07 0.13 -0.03 -0.04 1.79 1.92 1yhoA9 LYS 55 HG2 0.07 0.11 0.04 -0.04 1.46 1.64 1yhoA9 LYS 55 HG3 0.08 -0.07 0.07 -0.04 1.46 1.50 1yhoA9 LYS 55 HD2 0.03 -0.06 0.03 -0.04 1.69 1.66 1yhoA9 LYS 55 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 1yhoA9 LYS 55 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 1yhoA9 LYS 55 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1yhoA9 THR 56 H 0.12 -0.10 -0.24 -0.55 8.28 7.51 1yhoA9 THR 56 HA 0.06 0.14 0.37 -0.75 4.39 4.20 1yhoA9 THR 56 HB 0.13 -0.01 0.06 -0.04 4.32 4.46 1yhoA9 THR 56 HG23 0.04 0.06 0.01 -0.04 1.22 1.30 1yhoA9 TRP 57 H 0.26 0.39 -0.26 -0.55 7.97 7.81 1yhoA9 TRP 57 HA -0.07 0.04 0.34 -0.75 4.62 4.18 1yhoA9 TRP 57 HB2 -0.10 0.03 0.05 -0.04 3.23 3.17 1yhoA9 TRP 57 HB3 -0.29 0.06 0.12 -0.04 3.23 3.07 1yhoA9 TRP 57 HD1 -0.71 -0.04 -0.12 -0.04 7.22 6.32 1yhoA9 TRP 57 HE1 -0.19 0.11 -0.11 -0.04 10.20 9.97 1yhoA9 TRP 57 HE3 -0.04 -0.04 -0.06 -0.04 7.59 7.40 1yhoA9 TRP 57 HZ2 -0.06 0.10 -0.05 -0.04 7.44 7.39 1yhoA9 TRP 57 HZ3 -0.01 -0.01 -0.06 -0.04 7.13 7.02 1yhoA9 TRP 57 HH2 -0.01 0.05 -0.07 -0.04 7.19 7.11 1yhoA9 PHE 58 H 0.18 0.39 -0.20 -0.55 8.34 8.16 1yhoA9 PHE 58 HA -0.12 0.07 0.43 -0.75 4.62 4.25 1yhoA9 PHE 58 HB2 0.04 0.04 0.14 -0.04 3.15 3.34 1yhoA9 PHE 58 HB3 -0.00 -0.03 0.05 -0.04 3.06 3.04 1yhoA9 PHE 58 HD2 0.05 0.06 -0.00 -0.04 7.28 7.35 1yhoA9 PHE 58 HE2 0.09 -0.05 -0.01 -0.04 7.38 7.36 1yhoA9 PHE 58 HZ 0.10 -0.03 -0.01 -0.04 7.32 7.33 1yhoA9 SER 59 H 0.07 0.18 -0.57 -0.55 8.46 7.60 1yhoA9 SER 59 HA 0.01 0.02 0.54 -0.75 4.49 4.31 1yhoA9 SER 59 HB2 0.02 0.02 0.24 -0.04 3.95 4.19 1yhoA9 SER 59 HB3 -0.02 -0.09 0.04 -0.04 3.93 3.82 1yhoA9 ILE 60 H -0.13 0.32 -0.20 -0.55 8.25 7.70 1yhoA9 ILE 60 HA -0.06 -0.01 0.48 -0.75 4.18 3.83 1yhoA9 ILE 60 HB -0.47 0.14 0.13 -0.04 1.89 1.65 1yhoA9 ILE 60 HG12 -0.07 -0.06 0.00 -0.04 1.49 1.32 1yhoA9 ILE 60 HG13 -0.08 0.26 0.07 -0.04 1.21 1.42 1yhoA9 ILE 60 HG23 -0.17 0.02 -0.07 -0.04 0.93 0.66 1yhoA9 ILE 60 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 1yhoA9 PRO 61 HA -0.08 0.15 0.49 -0.51 4.44 4.49 1yhoA9 PRO 61 HB2 -0.05 -0.18 0.09 -0.04 2.28 2.10 1yhoA9 PRO 61 HB3 -0.04 0.10 0.15 -0.04 2.02 2.19 1yhoA9 PRO 61 HG2 -0.01 -0.10 0.06 -0.04 2.03 1.94 1yhoA9 PRO 61 HG3 -0.00 0.05 0.09 -0.04 2.03 2.14 1yhoA9 PRO 61 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1yhoA9 PRO 61 HD3 0.02 0.24 0.26 -0.04 3.65 4.13 1yhoA9 GLU 62 H -0.07 0.15 0.19 -0.55 8.60 8.32 1yhoA9 GLU 62 HA -0.11 0.21 0.47 -0.75 4.29 4.11 1yhoA9 GLU 62 HB2 -0.05 -0.04 0.15 -0.04 2.09 2.11 1yhoA9 GLU 62 HB3 -0.04 -0.02 -0.01 -0.04 1.99 1.88 1yhoA9 GLU 62 HG2 -0.03 0.01 0.02 -0.04 2.34 2.29 1yhoA9 GLU 62 HG3 -0.06 0.12 0.05 -0.04 2.34 2.40 1yhoA9 LYS 63 H -0.04 -0.03 -0.19 -0.55 8.42 7.60 1yhoA9 LYS 63 HA -0.02 0.08 0.32 -0.75 4.32 3.94 1yhoA9 LYS 63 HB2 -0.03 -0.08 0.08 -0.04 1.87 1.80 1yhoA9 LYS 63 HB3 -0.02 0.04 -0.10 -0.04 1.79 1.67 1yhoA9 LYS 63 HG2 -0.01 0.06 0.06 -0.04 1.46 1.52 1yhoA9 LYS 63 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1yhoA9 LYS 63 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.60 1yhoA9 LYS 63 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1yhoA9 LYS 63 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1yhoA9 LYS 63 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1yhoA9 ASN 64 H -0.04 0.05 -0.51 -0.55 8.53 7.48 1yhoA9 ASN 64 HA 0.00 0.18 0.77 -0.75 4.76 4.96 1yhoA9 ASN 64 HB2 -0.01 0.02 -0.00 -0.04 2.88 2.85 1yhoA9 ASN 64 HB3 0.01 -0.02 -0.04 -0.04 2.79 2.70 1yhoA9 ASN 64 HD21 0.01 -0.08 -0.12 -0.04 7.03 6.80 1yhoA9 ASN 64 HD22 0.04 -0.02 -0.12 -0.04 7.74 7.60 1yhoA9 ARG 65 H -0.10 0.24 -0.04 -0.55 8.46 8.01 1yhoA9 ARG 65 HA -0.10 -0.11 0.45 -0.75 4.34 3.83 1yhoA9 ARG 65 HB2 -0.33 0.13 -0.04 -0.04 1.90 1.62 1yhoA9 ARG 65 HB3 -0.27 -0.03 -0.09 -0.04 1.80 1.37 1yhoA9 ARG 65 HG2 -0.58 0.02 -0.02 -0.04 1.67 1.05 1yhoA9 ARG 65 HG3 -0.52 -0.17 0.08 -0.04 1.67 1.02 1yhoA9 ARG 65 HD2 -3.55 -0.08 -0.01 -0.04 3.22 -0.46 1yhoA9 ARG 65 HD3 -1.03 -0.09 -0.02 -0.04 3.22 2.05 1yhoA9 PRO 66 HA 0.05 -0.06 0.42 -0.51 4.44 4.34 1yhoA9 PRO 66 HB2 0.13 0.20 0.07 -0.04 2.28 2.65 1yhoA9 PRO 66 HB3 0.16 -0.09 0.17 -0.04 2.02 2.22 1yhoA9 PRO 66 HG2 0.04 0.05 0.10 -0.04 2.03 2.17 1yhoA9 PRO 66 HG3 0.04 -0.06 0.09 -0.04 2.03 2.06 1yhoA9 PRO 66 HD2 0.00 0.12 0.27 -0.04 3.68 4.03 1yhoA9 PRO 66 HD3 0.00 0.00 0.17 -0.04 3.65 3.79 1yhoA9 LEU 67 H 0.19 -0.01 0.15 -0.55 8.37 8.15 1yhoA9 LEU 67 HA 0.05 0.26 0.53 -0.75 4.35 4.43 1yhoA9 LEU 67 HB2 0.20 -0.08 0.11 -0.04 1.64 1.83 1yhoA9 LEU 67 HB3 0.11 0.04 -0.02 -0.04 1.64 1.73 1yhoA9 LEU 67 HG 0.05 0.02 0.08 -0.04 1.64 1.75 1yhoA9 LEU 67 HD13 0.01 0.04 -0.18 -0.04 0.93 0.76 1yhoA9 LEU 67 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.89 1yhoA9 LYS 68 H 0.04 0.19 0.25 -0.55 8.42 8.35 1yhoA9 LYS 68 HA 0.07 0.19 0.80 -0.75 4.32 4.63 1yhoA9 LYS 68 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 1yhoA9 LYS 68 HB3 0.03 -0.08 0.10 -0.04 1.79 1.80 1yhoA9 LYS 68 HG2 0.07 0.25 -0.30 -0.04 1.46 1.43 1yhoA9 LYS 68 HG3 0.04 0.11 -0.18 -0.04 1.46 1.38 1yhoA9 LYS 68 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1yhoA9 LYS 68 HD3 0.03 -0.07 0.00 -0.04 1.68 1.60 1yhoA9 LYS 68 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.93 1yhoA9 LYS 68 HE3 0.04 0.11 -0.05 -0.04 2.99 3.05 1yhoA9 GLY 69 H 0.02 0.17 0.08 -0.55 8.43 8.15 1yhoA9 GLY 69 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 1yhoA9 GLY 69 HA3 -0.04 0.19 0.74 -0.51 4.01 4.39 1yhoA9 ARG 70 H -0.04 0.18 -0.64 -0.55 8.46 7.41 1yhoA9 ARG 70 HA -0.10 0.19 0.95 -0.75 4.34 4.62 1yhoA9 ARG 70 HB2 -0.08 -0.06 -0.13 -0.04 1.90 1.60 1yhoA9 ARG 70 HB3 -0.12 0.09 -0.01 -0.04 1.80 1.72 1yhoA9 ARG 70 HG2 -0.13 -0.10 -0.65 -0.04 1.67 0.76 1yhoA9 ARG 70 HG3 -0.19 -0.02 -0.17 -0.04 1.67 1.25 1yhoA9 ARG 70 HD2 -0.37 0.13 -0.17 -0.04 3.22 2.76 1yhoA9 ARG 70 HD3 -0.31 -0.05 -0.10 -0.04 3.22 2.72 1yhoA9 ILE 71 H -0.13 0.54 0.27 -0.55 8.25 8.37 1yhoA9 ILE 71 HA -0.79 0.04 0.52 -0.75 4.18 3.18 1yhoA9 ILE 71 HB -0.07 -0.08 0.16 -0.04 1.89 1.86 1yhoA9 ILE 71 HG12 -0.12 0.09 0.00 -0.04 1.49 1.42 1yhoA9 ILE 71 HG13 -0.04 0.02 -0.10 -0.04 1.21 1.05 1yhoA9 ILE 71 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 1yhoA9 ILE 71 HD13 -0.33 -0.00 -0.09 -0.04 0.88 0.41 1yhoA9 ASN 72 H -0.09 0.16 0.27 -0.55 8.53 8.33 1yhoA9 ASN 72 HA 0.00 0.17 0.77 -0.75 4.76 4.95 1yhoA9 ASN 72 HB2 0.03 -0.08 0.27 -0.04 2.88 3.06 1yhoA9 ASN 72 HB3 -0.17 -0.02 0.01 -0.04 2.79 2.56 1yhoA9 ASN 72 HD21 0.42 0.08 0.03 -0.04 7.03 7.52 1yhoA9 ASN 72 HD22 0.29 -0.06 0.02 -0.04 7.74 7.95 1yhoA9 LEU 73 H -0.03 0.39 0.29 -0.55 8.37 8.47 1yhoA9 LEU 73 HA -0.03 0.27 1.10 -0.75 4.35 4.94 1yhoA9 LEU 73 HB2 0.04 0.06 -0.12 -0.04 1.64 1.58 1yhoA9 LEU 73 HB3 0.02 -0.11 0.13 -0.04 1.64 1.64 1yhoA9 LEU 73 HG 0.08 0.09 -0.10 -0.04 1.64 1.67 1yhoA9 LEU 73 HD13 0.04 -0.00 -0.16 -0.04 0.93 0.76 1yhoA9 LEU 73 HD23 0.01 -0.03 -0.24 -0.04 0.89 0.59 1yhoA9 VAL 74 H -0.14 0.58 0.36 -0.55 8.24 8.49 1yhoA9 VAL 74 HA -0.13 0.36 1.02 -0.75 4.13 4.63 1yhoA9 VAL 74 HB -0.24 -0.00 0.07 -0.04 2.12 1.91 1yhoA9 VAL 74 HG13 -0.17 -0.02 -0.21 -0.04 0.97 0.54 1yhoA9 VAL 74 HG23 -0.76 0.02 -0.15 -0.04 0.95 0.02 1yhoA9 LEU 75 H -0.02 0.43 0.30 -0.55 8.37 8.54 1yhoA9 LEU 75 HA -0.01 0.32 0.98 -0.75 4.35 4.89 1yhoA9 LEU 75 HB2 0.02 -0.07 0.12 -0.04 1.64 1.67 1yhoA9 LEU 75 HB3 0.01 -0.03 -0.14 -0.04 1.64 1.44 1yhoA9 LEU 75 HG 0.01 0.05 -0.30 -0.04 1.64 1.35 1yhoA9 LEU 75 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 1yhoA9 LEU 75 HD23 0.01 0.01 -0.34 -0.04 0.89 0.52 1yhoA9 SER 76 H 0.00 0.81 0.27 -0.55 8.46 8.99 1yhoA9 SER 76 HA 0.02 -0.03 0.67 -0.75 4.49 4.40 1yhoA9 SER 76 HB2 0.01 0.01 -0.37 -0.04 3.95 3.56 1yhoA9 SER 76 HB3 0.02 0.06 -0.07 -0.04 3.93 3.89 1yhoA9 ARG 77 H 0.02 0.02 0.22 -0.55 8.46 8.18 1yhoA9 ARG 77 HA 0.01 0.26 0.88 -0.75 4.34 4.74 1yhoA9 ARG 77 HB2 0.01 -0.09 0.15 -0.04 1.90 1.94 1yhoA9 ARG 77 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 1yhoA9 ARG 77 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 1yhoA9 ARG 77 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 1yhoA9 ARG 77 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 1yhoA9 ARG 77 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1yhoA9 GLU 78 H 0.03 -0.10 0.12 -0.55 8.60 8.10 1yhoA9 GLU 78 HA 0.02 0.12 0.45 -0.75 4.29 4.12 1yhoA9 GLU 78 HB2 0.03 -0.04 0.13 -0.04 2.09 2.16 1yhoA9 GLU 78 HB3 0.04 -0.04 0.07 -0.04 1.99 2.01 1yhoA9 GLU 78 HG2 0.03 0.02 -0.12 -0.04 2.34 2.23 1yhoA9 GLU 78 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1yhoA9 LEU 79 H 0.03 -0.08 -0.30 -0.55 8.37 7.48 1yhoA9 LEU 79 HA 0.03 0.10 0.64 -0.75 4.35 4.37 1yhoA9 LEU 79 HB2 0.04 -0.14 -0.03 -0.04 1.64 1.48 1yhoA9 LEU 79 HB3 0.02 0.16 -0.22 -0.04 1.64 1.56 1yhoA9 LEU 79 HG 0.07 -0.04 -0.06 -0.04 1.64 1.56 1yhoA9 LEU 79 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.94 1yhoA9 LEU 79 HD23 0.04 0.06 0.04 -0.04 0.89 0.99 1yhoA9 LYS 80 H 0.02 0.06 0.14 -0.55 8.42 8.08 1yhoA9 LYS 80 HA 0.01 0.22 0.73 -0.75 4.32 4.53 1yhoA9 LYS 80 HB2 0.01 0.04 -0.00 -0.04 1.87 1.88 1yhoA9 LYS 80 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 1yhoA9 LYS 80 HG2 0.01 0.01 -0.14 -0.04 1.46 1.30 1yhoA9 LYS 80 HG3 0.01 0.01 0.05 -0.04 1.46 1.50 1yhoA9 LYS 80 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1yhoA9 LYS 80 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1yhoA9 LYS 80 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1yhoA9 LYS 80 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1yhoA9 GLU 81 H 0.02 -0.06 0.06 -0.55 8.60 8.07 1yhoA9 GLU 81 HA 0.00 0.25 0.86 -0.75 4.29 4.65 1yhoA9 GLU 81 HB2 0.01 -0.10 0.03 -0.04 2.09 1.99 1yhoA9 GLU 81 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 1yhoA9 GLU 81 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.24 1yhoA9 GLU 81 HG3 -0.00 0.11 0.01 -0.04 2.34 2.42 1yhoA9 PRO 82 HA -0.06 0.04 0.29 -0.51 4.44 4.19 1yhoA9 PRO 82 HB2 -0.10 0.15 -0.21 -0.04 2.28 2.08 1yhoA9 PRO 82 HB3 -0.05 -0.08 -0.07 -0.04 2.02 1.78 1yhoA9 PRO 82 HG2 -0.05 0.04 0.01 -0.04 2.03 1.98 1yhoA9 PRO 82 HG3 -0.03 0.04 0.02 -0.04 2.03 2.02 1yhoA9 PRO 82 HD2 -0.01 0.05 0.19 -0.04 3.68 3.88 1yhoA9 PRO 82 HD3 0.00 0.19 0.15 -0.04 3.65 3.96 1yhoA9 PRO 83 HA 0.02 0.05 0.42 -0.51 4.44 4.42 1yhoA9 PRO 83 HB2 0.08 0.15 -0.05 -0.04 2.28 2.41 1yhoA9 PRO 83 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 1yhoA9 PRO 83 HG2 -0.53 0.02 -0.06 -0.04 2.03 1.42 1yhoA9 PRO 83 HG3 -0.32 -0.02 -0.02 -0.04 2.03 1.63 1yhoA9 PRO 83 HD2 -0.21 0.05 0.08 -0.04 3.68 3.56 1yhoA9 PRO 83 HD3 -0.11 0.14 0.11 -0.04 3.65 3.74 1yhoA9 GLN 84 H 0.07 0.08 0.13 -0.55 8.47 8.20 1yhoA9 GLN 84 HA 0.01 0.08 0.41 -0.75 4.36 4.12 1yhoA9 GLN 84 HB2 0.05 -0.01 0.14 -0.04 2.15 2.29 1yhoA9 GLN 84 HB3 0.09 0.02 0.05 -0.04 2.02 2.14 1yhoA9 GLN 84 HG2 0.04 0.04 -0.03 -0.04 2.40 2.41 1yhoA9 GLN 84 HG3 0.01 0.01 0.05 -0.04 2.39 2.43 1yhoA9 GLN 84 HE21 0.03 0.04 -0.05 -0.04 6.97 6.95 1yhoA9 GLN 84 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1yhoA9 GLY 85 H 0.02 0.18 0.15 -0.55 8.43 8.24 1yhoA9 GLY 85 HA2 0.13 0.03 0.37 -0.51 4.01 4.04 1yhoA9 GLY 85 HA3 0.45 0.15 0.75 -0.51 4.01 4.85 1yhoA9 ALA 86 H -0.08 0.34 -0.42 -0.55 8.40 7.70 1yhoA9 ALA 86 HA -0.27 0.06 0.61 -0.75 4.34 3.98 1yhoA9 ALA 86 HB3 -0.52 0.02 -0.08 -0.04 1.41 0.79 1yhoA9 HIS 87 H -0.00 0.45 0.33 -0.55 8.41 8.64 1yhoA9 HIS 87 HA -0.28 0.13 0.72 -0.75 4.63 4.45 1yhoA9 HIS 87 HB2 -0.04 0.14 0.27 -0.04 3.26 3.59 1yhoA9 HIS 87 HB3 -0.09 -0.02 0.01 -0.04 3.20 3.06 1yhoA9 HIS 87 HD2 -0.04 0.01 0.12 -0.04 6.97 7.01 1yhoA9 HIS 87 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64 1yhoA9 PHE 88 H 0.00 0.33 0.28 -0.55 8.34 8.41 1yhoA9 PHE 88 HA -0.04 0.14 0.57 -0.75 4.62 4.54 1yhoA9 PHE 88 HB2 -0.00 -0.03 -0.10 -0.04 3.15 2.98 1yhoA9 PHE 88 HB3 -0.02 -0.03 -0.04 -0.04 3.06 2.93 1yhoA9 PHE 88 HD2 0.02 -0.08 -0.07 -0.04 7.28 7.11 1yhoA9 PHE 88 HE2 0.03 -0.03 -0.01 -0.04 7.38 7.32 1yhoA9 PHE 88 HZ 0.02 -0.03 -0.00 -0.04 7.32 7.26 1yhoA9 LEU 89 H 0.16 0.24 0.14 -0.55 8.37 8.37 1yhoA9 LEU 89 HA -0.02 0.25 1.10 -0.75 4.35 4.93 1yhoA9 LEU 89 HB2 -0.06 -0.06 -0.09 -0.04 1.64 1.39 1yhoA9 LEU 89 HB3 0.00 0.02 0.02 -0.04 1.64 1.64 1yhoA9 LEU 89 HG -0.01 0.11 -0.23 -0.04 1.64 1.47 1yhoA9 LEU 89 HD13 -0.07 -0.02 -0.17 -0.04 0.93 0.63 1yhoA9 LEU 89 HD23 -0.00 0.01 -0.54 -0.04 0.89 0.31 1yhoA9 SER 90 H -0.00 0.61 0.31 -0.55 8.46 8.84 1yhoA9 SER 90 HA 0.01 0.20 0.95 -0.75 4.49 4.89 1yhoA9 SER 90 HB2 0.00 0.05 -0.03 -0.04 3.95 3.93 1yhoA9 SER 90 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82 1yhoA9 ARG 91 H 0.00 0.09 0.18 -0.55 8.46 8.18 1yhoA9 ARG 91 HA 0.01 0.38 0.59 -0.75 4.34 4.57 1yhoA9 ARG 91 HB2 0.00 -0.06 0.16 -0.04 1.90 1.96 1yhoA9 ARG 91 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.72 1yhoA9 ARG 91 HG2 0.01 0.03 0.12 -0.04 1.67 1.79 1yhoA9 ARG 91 HG3 0.01 0.11 -0.01 -0.04 1.67 1.74 1yhoA9 ARG 91 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 1yhoA9 ARG 91 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 1yhoA9 SER 92 H 0.00 0.05 0.10 -0.55 8.46 8.07 1yhoA9 SER 92 HA 0.00 0.26 0.71 -0.75 4.49 4.71 1yhoA9 SER 92 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 1yhoA9 SER 92 HB3 -0.00 -0.15 0.07 -0.04 3.93 3.81 1yhoA9 LEU 93 H 0.00 0.24 0.10 -0.55 8.37 8.16 1yhoA9 LEU 93 HA 0.02 0.13 0.36 -0.75 4.35 4.10 1yhoA9 LEU 93 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 1yhoA9 LEU 93 HB3 -0.01 0.11 -0.10 -0.04 1.64 1.60 1yhoA9 LEU 93 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 1yhoA9 LEU 93 HD13 0.01 0.02 -0.04 -0.04 0.93 0.89 1yhoA9 LEU 93 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.69 1yhoA9 ASP 94 H 0.00 0.07 -0.15 -0.55 8.40 7.78 1yhoA9 ASP 94 HA 0.02 0.17 0.35 -0.75 4.63 4.42 1yhoA9 ASP 94 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1yhoA9 ASP 94 HB3 0.00 0.02 -0.06 -0.04 2.70 2.62 1yhoA9 ASP 95 H 0.00 0.01 -0.36 -0.55 8.40 7.51 1yhoA9 ASP 95 HA -0.01 0.13 0.41 -0.75 4.63 4.41 1yhoA9 ASP 95 HB2 -0.00 -0.13 0.17 -0.04 2.71 2.71 1yhoA9 ASP 95 HB3 -0.01 0.09 0.00 -0.04 2.70 2.73 1yhoA9 ALA 96 H 0.00 0.37 -0.15 -0.55 8.40 8.07 1yhoA9 ALA 96 HA -0.02 0.07 0.34 -0.75 4.34 3.97 1yhoA9 ALA 96 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1yhoA9 LEU 97 H 0.01 0.44 -0.36 -0.55 8.37 7.91 1yhoA9 LEU 97 HA 0.01 0.08 0.38 -0.75 4.35 4.06 1yhoA9 LEU 97 HB2 0.04 0.04 0.13 -0.04 1.64 1.81 1yhoA9 LEU 97 HB3 0.03 0.01 -0.08 -0.04 1.64 1.57 1yhoA9 LEU 97 HG 0.07 -0.05 -0.06 -0.04 1.64 1.56 1yhoA9 LEU 97 HD13 0.18 -0.02 -0.25 -0.04 0.93 0.80 1yhoA9 LEU 97 HD23 0.04 0.01 -0.08 -0.04 0.89 0.81 1yhoA9 LYS 98 H -0.00 0.47 -0.17 -0.55 8.42 8.16 1yhoA9 LYS 98 HA -0.01 0.07 0.36 -0.75 4.32 3.99 1yhoA9 LYS 98 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1yhoA9 LYS 98 HB3 -0.02 0.05 0.15 -0.04 1.79 1.93 1yhoA9 LYS 98 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.20 1yhoA9 LYS 98 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1yhoA9 LYS 98 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1yhoA9 LYS 98 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1yhoA9 LYS 98 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 1yhoA9 LYS 98 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1yhoA9 LEU 99 H -0.04 0.48 -0.21 -0.55 8.37 8.05 1yhoA9 LEU 99 HA -0.08 0.01 0.40 -0.75 4.35 3.93 1yhoA9 LEU 99 HB2 -0.09 0.11 0.11 -0.04 1.64 1.73 1yhoA9 LEU 99 HB3 -0.12 0.07 -0.02 -0.04 1.64 1.52 1yhoA9 LEU 99 HG -0.21 -0.02 0.01 -0.04 1.64 1.38 1yhoA9 LEU 99 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.75 1yhoA9 LEU 99 HD23 -0.46 0.00 -0.08 -0.04 0.89 0.30 1yhoA9 THR 100 H -0.04 0.42 -0.26 -0.55 8.28 7.86 1yhoA9 THR 100 HA -0.04 0.05 0.39 -0.75 4.39 4.04 1yhoA9 THR 100 HB -0.01 0.05 -0.01 -0.04 4.32 4.30 1yhoA9 THR 100 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1yhoA9 GLU 101 H -0.02 0.38 -0.34 -0.55 8.60 8.07 1yhoA9 GLU 101 HA -0.02 0.10 0.59 -0.75 4.29 4.21 1yhoA9 GLU 101 HB2 -0.02 0.09 0.08 -0.04 2.09 2.20 1yhoA9 GLU 101 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.88 1yhoA9 GLU 101 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1yhoA9 GLU 101 HG3 -0.02 0.01 0.08 -0.04 2.34 2.36 1yhoA9 GLN 102 H -0.03 0.13 -0.60 -0.55 8.47 7.42 1yhoA9 GLN 102 HA -0.02 0.06 0.48 -0.75 4.36 4.13 1yhoA9 GLN 102 HB2 -0.05 0.23 0.27 -0.04 2.15 2.56 1yhoA9 GLN 102 HB3 -0.04 -0.34 0.05 -0.04 2.02 1.66 1yhoA9 GLN 102 HG2 -0.03 -0.12 0.09 -0.04 2.40 2.31 1yhoA9 GLN 102 HG3 -0.03 0.04 0.08 -0.04 2.39 2.45 1yhoA9 GLN 102 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.88 1yhoA9 GLN 102 HE22 -0.03 -0.05 -0.06 -0.04 7.69 7.51 1yhoA9 PRO 103 HA -0.01 0.19 0.44 -0.51 4.44 4.54 1yhoA9 PRO 103 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 1yhoA9 PRO 103 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 1yhoA9 PRO 103 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1yhoA9 PRO 103 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1yhoA9 PRO 103 HD2 -0.02 0.05 0.27 -0.04 3.68 3.94 1yhoA9 PRO 103 HD3 -0.01 0.22 0.24 -0.04 3.65 4.06 1yhoA9 GLU 104 H -0.02 0.11 -0.15 -0.55 8.60 7.99 1yhoA9 GLU 104 HA -0.01 0.13 0.50 -0.75 4.29 4.16 1yhoA9 GLU 104 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.10 1yhoA9 GLU 104 HB3 -0.03 0.03 -0.00 -0.04 1.99 1.95 1yhoA9 GLU 104 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 1yhoA9 GLU 104 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 1yhoA9 LEU 105 H -0.03 0.09 -0.32 -0.55 8.37 7.56 1yhoA9 LEU 105 HA -0.02 0.12 0.78 -0.75 4.35 4.49 1yhoA9 LEU 105 HB2 -0.06 0.02 0.14 -0.04 1.64 1.69 1yhoA9 LEU 105 HB3 -0.04 0.13 0.01 -0.04 1.64 1.70 1yhoA9 LEU 105 HG -0.04 -0.04 0.05 -0.04 1.64 1.56 1yhoA9 LEU 105 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.64 1yhoA9 LEU 105 HD23 -0.15 0.01 -0.20 -0.04 0.89 0.52 1yhoA9 ALA 106 H -0.02 0.42 -0.07 -0.55 8.40 8.19 1yhoA9 ALA 106 HA -0.01 0.24 0.45 -0.75 4.34 4.26 1yhoA9 ALA 106 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 1yhoA9 ASN 107 H -0.00 0.06 -0.74 -0.55 8.53 7.30 1yhoA9 ASN 107 HA 0.00 0.07 0.44 -0.75 4.76 4.52 1yhoA9 ASN 107 HB2 0.00 0.07 -0.00 -0.04 2.88 2.91 1yhoA9 ASN 107 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.70 1yhoA9 ASN 107 HD21 -0.00 -0.12 0.04 -0.04 7.03 6.91 1yhoA9 ASN 107 HD22 -0.00 0.32 0.11 -0.04 7.74 8.13 1yhoA9 LYS 108 H 0.01 0.29 -0.20 -0.55 8.42 7.96 1yhoA9 LYS 108 HA 0.01 0.13 0.86 -0.75 4.32 4.56 1yhoA9 LYS 108 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 1yhoA9 LYS 108 HB3 0.03 0.01 0.02 -0.04 1.79 1.80 1yhoA9 LYS 108 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 1yhoA9 LYS 108 HG3 0.02 -0.01 0.03 -0.04 1.46 1.47 1yhoA9 LYS 108 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.66 1yhoA9 LYS 108 HD3 0.06 -0.00 -0.00 -0.04 1.68 1.70 1yhoA9 LYS 108 HE2 0.03 0.02 -0.07 -0.04 2.99 2.92 1yhoA9 LYS 108 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 1yhoA9 VAL 109 H 0.01 0.70 0.20 -0.55 8.24 8.60 1yhoA9 VAL 109 HA 0.02 0.30 0.99 -0.75 4.13 4.69 1yhoA9 VAL 109 HB 0.00 0.11 -0.03 -0.04 2.12 2.16 1yhoA9 VAL 109 HG13 0.02 -0.04 -0.02 -0.04 0.97 0.89 1yhoA9 VAL 109 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.77 1yhoA9 ASP 110 H 0.03 0.10 0.30 -0.55 8.40 8.28 1yhoA9 ASP 110 HA 0.01 0.22 0.91 -0.75 4.63 5.02 1yhoA9 ASP 110 HB2 0.02 0.04 -0.16 -0.04 2.71 2.58 1yhoA9 ASP 110 HB3 0.04 -0.10 0.03 -0.04 2.70 2.63 1yhoA9 MET 111 H 0.07 0.09 0.29 -0.55 8.47 8.37 1yhoA9 MET 111 HA 0.04 0.24 1.06 -0.75 4.52 5.10 1yhoA9 MET 111 HB2 0.19 -0.04 0.08 -0.04 2.15 2.33 1yhoA9 MET 111 HB3 0.13 0.06 0.03 -0.04 2.03 2.22 1yhoA9 MET 111 HG2 0.04 0.09 -0.14 -0.04 2.63 2.58 1yhoA9 MET 111 HG3 0.08 -0.03 -0.08 -0.04 2.56 2.49 1yhoA9 MET 111 HE3 0.19 0.00 -0.01 -0.04 2.10 2.24 1yhoA9 VAL 112 H 0.01 0.47 0.33 -0.55 8.24 8.50 1yhoA9 VAL 112 HA 0.17 0.37 1.14 -0.75 4.13 5.05 1yhoA9 VAL 112 HB -0.01 -0.10 0.18 -0.04 2.12 2.14 1yhoA9 VAL 112 HG13 0.06 0.03 -0.03 -0.04 0.97 0.99 1yhoA9 VAL 112 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.76 1yhoA9 TRP 113 H 0.27 0.60 0.41 -0.55 7.97 8.71 1yhoA9 TRP 113 HA 0.01 0.39 1.11 -0.75 4.62 5.37 1yhoA9 TRP 113 HB2 0.00 -0.04 -0.00 -0.04 3.23 3.15 1yhoA9 TRP 113 HB3 0.01 -0.01 -0.05 -0.04 3.23 3.14 1yhoA9 TRP 113 HD1 -0.03 -0.10 -0.58 -0.04 7.22 6.48 1yhoA9 TRP 113 HE1 -0.05 -0.04 -0.13 -0.04 10.20 9.94 1yhoA9 TRP 113 HE3 -0.15 -0.03 -0.08 -0.04 7.59 7.29 1yhoA9 TRP 113 HZ2 -0.14 0.05 -0.08 -0.04 7.44 7.24 1yhoA9 TRP 113 HZ3 -0.43 -0.05 -0.15 -0.04 7.13 6.47 1yhoA9 TRP 113 HH2 -0.34 0.07 -0.24 -0.04 7.19 6.64 1yhoA9 ILE 114 H 0.07 0.72 0.49 -0.55 8.25 8.98 1yhoA9 ILE 114 HA 0.16 0.14 1.05 -0.75 4.18 4.77 1yhoA9 ILE 114 HB 0.03 -0.07 0.19 -0.04 1.89 2.00 1yhoA9 ILE 114 HG12 -0.01 0.15 -0.18 -0.04 1.49 1.41 1yhoA9 ILE 114 HG13 -0.04 0.01 -0.15 -0.04 1.21 0.99 1yhoA9 ILE 114 HG23 0.12 -0.02 -0.13 -0.04 0.93 0.85 1yhoA9 ILE 114 HD13 0.06 -0.00 -0.21 -0.04 0.88 0.69 1yhoA9 VAL 115 H 0.20 0.58 0.30 -0.55 8.24 8.77 1yhoA9 VAL 115 HA 0.32 0.35 0.98 -0.75 4.13 5.03 1yhoA9 VAL 115 HB 0.16 -0.04 0.23 -0.04 2.12 2.42 1yhoA9 VAL 115 HG13 0.50 0.05 -0.15 -0.04 0.97 1.32 1yhoA9 VAL 115 HG23 0.17 0.01 0.03 -0.04 0.95 1.12 1yhoA9 GLY 116 H 0.24 0.09 -0.16 -0.55 8.43 8.06 1yhoA9 GLY 116 HA2 0.19 0.11 0.30 -0.51 4.01 4.10 1yhoA9 GLY 116 HA3 0.12 0.15 0.76 -0.51 4.01 4.53 1yhoA9 GLY 117 H 0.09 -0.02 0.09 -0.55 8.43 8.04 1yhoA9 GLY 117 HA2 0.09 0.26 0.37 -0.51 4.01 4.21 1yhoA9 GLY 117 HA3 0.07 0.02 0.39 -0.51 4.01 3.97 1yhoA9 SER 118 H 0.06 0.20 0.14 -0.55 8.46 8.31 1yhoA9 SER 118 HA 0.10 0.20 0.42 -0.75 4.49 4.45 1yhoA9 SER 118 HB2 0.02 -0.01 0.06 -0.04 3.95 3.97 1yhoA9 SER 118 HB3 0.00 0.15 0.04 -0.04 3.93 4.08 1yhoA9 SER 119 H 0.05 0.03 -0.10 -0.55 8.46 7.90 1yhoA9 SER 119 HA 0.02 0.16 0.37 -0.75 4.49 4.29 1yhoA9 SER 119 HB2 0.02 0.06 0.10 -0.04 3.95 4.09 1yhoA9 SER 119 HB3 0.04 -0.11 0.07 -0.04 3.93 3.90 1yhoA9 VAL 120 H 0.08 -0.01 -0.42 -0.55 8.24 7.34 1yhoA9 VAL 120 HA 0.04 0.06 0.34 -0.75 4.13 3.81 1yhoA9 VAL 120 HB 0.12 0.11 -0.30 -0.04 2.12 2.00 1yhoA9 VAL 120 HG13 0.06 0.02 -0.15 -0.04 0.97 0.85 1yhoA9 VAL 120 HG23 0.06 -0.03 -0.11 -0.04 0.95 0.83 1yhoA9 TYR 121 H 0.21 0.28 -0.31 -0.55 8.29 7.92 1yhoA9 TYR 121 HA 0.07 0.08 0.33 -0.75 4.56 4.29 1yhoA9 TYR 121 HB2 0.11 0.02 0.06 -0.04 3.06 3.21 1yhoA9 TYR 121 HB3 0.05 0.07 -0.04 -0.04 2.98 3.02 1yhoA9 TYR 121 HD2 0.12 -0.04 -0.17 -0.04 7.15 7.02 1yhoA9 TYR 121 HE2 0.19 0.02 -0.27 -0.04 6.85 6.75 1yhoA9 LYS 122 H 0.10 0.49 -0.24 -0.55 8.42 8.21 1yhoA9 LYS 122 HA 0.00 0.09 0.36 -0.75 4.32 4.02 1yhoA9 LYS 122 HB2 -0.01 0.07 0.10 -0.04 1.87 2.00 1yhoA9 LYS 122 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 1yhoA9 LYS 122 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.31 1yhoA9 LYS 122 HG3 -0.06 0.02 0.00 -0.04 1.46 1.38 1yhoA9 LYS 122 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 1yhoA9 LYS 122 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1yhoA9 LYS 122 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.87 1yhoA9 LYS 122 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.91 1yhoA9 GLU 123 H -0.00 0.41 -0.15 -0.55 8.60 8.31 1yhoA9 GLU 123 HA -0.07 0.06 0.35 -0.75 4.29 3.88 1yhoA9 GLU 123 HB2 -0.02 0.10 0.15 -0.04 2.09 2.27 1yhoA9 GLU 123 HB3 -0.07 0.01 -0.08 -0.04 1.99 1.80 1yhoA9 GLU 123 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1yhoA9 GLU 123 HG3 -0.03 -0.13 0.01 -0.04 2.34 2.16 1yhoA9 ALA 124 H -0.05 0.45 -0.24 -0.55 8.40 8.00 1yhoA9 ALA 124 HA -0.20 0.01 0.30 -0.75 4.34 3.69 1yhoA9 ALA 124 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.35 1yhoA9 MET 125 H -0.04 0.33 -0.54 -0.55 8.47 7.67 1yhoA9 MET 125 HA 0.08 0.04 0.37 -0.75 4.52 4.26 1yhoA9 MET 125 HB2 0.03 0.20 0.17 -0.04 2.15 2.50 1yhoA9 MET 125 HB3 0.02 -0.02 -0.04 -0.04 2.03 1.94 1yhoA9 MET 125 HG2 0.03 -0.05 -0.00 -0.04 2.63 2.57 1yhoA9 MET 125 HG3 0.08 -0.00 -0.01 -0.04 2.56 2.60 1yhoA9 MET 125 HE3 -0.10 0.00 -0.10 -0.04 2.10 1.86 1yhoA9 ASN 126 H -0.09 0.35 -0.68 -0.55 8.53 7.56 1yhoA9 ASN 126 HA -0.00 0.11 0.62 -0.75 4.76 4.74 1yhoA9 ASN 126 HB2 -0.05 -0.04 0.04 -0.04 2.88 2.79 1yhoA9 ASN 126 HB3 -0.12 0.08 0.10 -0.04 2.79 2.82 1yhoA9 ASN 126 HD21 -0.06 -0.03 0.03 -0.04 7.03 6.92 1yhoA9 ASN 126 HD22 -0.03 -0.05 0.03 -0.04 7.74 7.64 1yhoA9 HIS 127 H 0.04 0.27 -0.64 -0.55 8.41 7.54 1yhoA9 HIS 127 HA -0.00 0.02 0.57 -0.75 4.63 4.46 1yhoA9 HIS 127 HB2 -0.00 0.22 0.08 -0.04 3.26 3.52 1yhoA9 HIS 127 HB3 -0.01 -0.02 -0.10 -0.04 3.20 3.03 1yhoA9 HIS 127 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 1yhoA9 HIS 127 HE1 -0.02 -0.10 -0.09 -0.04 7.75 7.49 1yhoA9 PRO 128 HA 0.02 0.10 0.44 -0.51 4.44 4.49 1yhoA9 PRO 128 HB2 0.03 0.00 -0.03 -0.04 2.28 2.24 1yhoA9 PRO 128 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 1yhoA9 PRO 128 HG2 0.05 -0.02 0.10 -0.04 2.03 2.12 1yhoA9 PRO 128 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 1yhoA9 PRO 128 HD2 0.21 0.05 0.21 -0.04 3.68 4.11 1yhoA9 PRO 128 HD3 0.10 0.19 0.24 -0.04 3.65 4.14 1yhoA9 GLY 129 H 0.05 0.02 -0.04 -0.55 8.43 7.92 1yhoA9 GLY 129 HA2 0.07 0.05 0.47 -0.51 4.01 4.09 1yhoA9 GLY 129 HA3 0.02 0.03 0.30 -0.51 4.01 3.85 1yhoA9 HIS 130 H 0.20 0.02 0.16 -0.55 8.41 8.25 1yhoA9 HIS 130 HA -0.05 0.17 0.47 -0.75 4.63 4.47 1yhoA9 HIS 130 HB2 -0.03 -0.05 0.19 -0.04 3.26 3.33 1yhoA9 HIS 130 HB3 -0.03 -0.01 0.06 -0.04 3.20 3.18 1yhoA9 HIS 130 HD2 -0.03 -0.02 0.07 -0.04 6.97 6.95 1yhoA9 HIS 130 HE1 -0.02 -0.05 0.10 -0.04 7.75 7.74 1yhoA9 LEU 131 H -0.04 0.18 0.33 -0.55 8.37 8.30 1yhoA9 LEU 131 HA -0.00 0.16 0.86 -0.75 4.35 4.61 1yhoA9 LEU 131 HB2 0.02 0.14 -0.24 -0.04 1.64 1.52 1yhoA9 LEU 131 HB3 0.08 -0.06 -0.06 -0.04 1.64 1.56 1yhoA9 LEU 131 HG -0.04 0.12 0.18 -0.04 1.64 1.86 1yhoA9 LEU 131 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 1yhoA9 LEU 131 HD23 -0.02 -0.05 -0.26 -0.04 0.89 0.52 1yhoA9 LYS 132 H -0.01 0.55 0.37 -0.55 8.42 8.77 1yhoA9 LYS 132 HA 0.01 0.17 1.05 -0.75 4.32 4.80 1yhoA9 LYS 132 HB2 -0.01 0.02 0.23 -0.04 1.87 2.08 1yhoA9 LYS 132 HB3 0.15 -0.01 0.01 -0.04 1.79 1.91 1yhoA9 LYS 132 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 1yhoA9 LYS 132 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 1yhoA9 LYS 132 HD2 0.03 -0.03 -0.17 -0.04 1.69 1.48 1yhoA9 LYS 132 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1yhoA9 LYS 132 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.96 1yhoA9 LYS 132 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 1yhoA9 LEU 133 H 0.01 0.93 0.42 -0.55 8.37 9.18 1yhoA9 LEU 133 HA 0.18 0.27 1.14 -0.75 4.35 5.19 1yhoA9 LEU 133 HB2 0.14 -0.03 0.13 -0.04 1.64 1.85 1yhoA9 LEU 133 HB3 0.29 -0.03 -0.01 -0.04 1.64 1.85 1yhoA9 LEU 133 HG 0.17 0.01 -0.43 -0.04 1.64 1.35 1yhoA9 LEU 133 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.82 1yhoA9 LEU 133 HD23 -0.12 0.05 -0.13 -0.04 0.89 0.64 1yhoA9 PHE 134 H 0.43 0.83 0.39 -0.55 8.34 9.43 1yhoA9 PHE 134 HA 0.05 0.09 1.02 -0.75 4.62 5.02 1yhoA9 PHE 134 HB2 0.08 -0.08 0.21 -0.04 3.15 3.32 1yhoA9 PHE 134 HB3 0.14 0.03 0.01 -0.04 3.06 3.21 1yhoA9 PHE 134 HD2 0.03 0.02 -0.16 -0.04 7.28 7.13 1yhoA9 PHE 134 HE2 -0.22 0.00 -0.12 -0.04 7.38 7.01 1yhoA9 PHE 134 HZ -0.50 0.03 -0.09 -0.04 7.32 6.72 1yhoA9 VAL 135 H 0.05 0.42 0.33 -0.55 8.24 8.50 1yhoA9 VAL 135 HA -0.09 0.40 1.08 -0.75 4.13 4.76 1yhoA9 VAL 135 HB -0.20 -0.03 -0.08 -0.04 2.12 1.77 1yhoA9 VAL 135 HG13 -0.21 -0.02 -0.24 -0.04 0.97 0.46 1yhoA9 VAL 135 HG23 0.14 -0.01 -0.05 -0.04 0.95 0.99 1yhoA9 THR 136 H -0.17 0.40 0.39 -0.55 8.28 8.34 1yhoA9 THR 136 HA -0.39 0.15 1.10 -0.75 4.39 4.49 1yhoA9 THR 136 HB -0.20 -0.18 0.21 -0.04 4.32 4.10 1yhoA9 THR 136 HG23 -0.19 0.06 -0.15 -0.04 1.22 0.90 1yhoA9 ARG 137 H -0.10 0.43 0.30 -0.55 8.46 8.53 1yhoA9 ARG 137 HA -0.06 0.28 0.74 -0.75 4.34 4.55 1yhoA9 ARG 137 HB2 -0.02 0.03 0.01 -0.04 1.90 1.88 1yhoA9 ARG 137 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.83 1yhoA9 ARG 137 HG2 0.00 -0.06 -0.30 -0.04 1.67 1.27 1yhoA9 ARG 137 HG3 -0.00 0.05 -0.09 -0.04 1.67 1.59 1yhoA9 ARG 137 HD2 0.01 0.03 -0.05 -0.04 3.22 3.17 1yhoA9 ARG 137 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.08 1yhoA9 ILE 138 H -0.04 0.47 0.34 -0.55 8.25 8.47 1yhoA9 ILE 138 HA -0.03 0.12 0.94 -0.75 4.18 4.46 1yhoA9 ILE 138 HB -0.01 -0.18 0.21 -0.04 1.89 1.86 1yhoA9 ILE 138 HG12 -0.33 0.34 -0.13 -0.04 1.49 1.32 1yhoA9 ILE 138 HG13 -1.34 -0.06 -0.16 -0.04 1.21 -0.39 1yhoA9 ILE 138 HG23 -0.20 0.01 -0.22 -0.04 0.93 0.47 1yhoA9 ILE 138 HD13 -0.82 0.00 -0.29 -0.04 0.88 -0.27 1yhoA9 MET 139 H 0.04 0.38 0.34 -0.55 8.47 8.69 1yhoA9 MET 139 HA 0.02 0.00 0.54 -0.75 4.52 4.32 1yhoA9 MET 139 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 1yhoA9 MET 139 HB3 0.02 0.02 0.25 -0.04 2.03 2.28 1yhoA9 MET 139 HG2 0.00 -0.01 0.00 -0.04 2.63 2.58 1yhoA9 MET 139 HG3 0.00 -0.00 -0.00 -0.04 2.56 2.52 1yhoA9 MET 139 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 1yhoA9 GLN 140 H 0.03 0.39 0.29 -0.55 8.47 8.63 1yhoA9 GLN 140 HA -0.10 0.02 0.48 -0.75 4.36 4.01 1yhoA9 GLN 140 HB2 0.06 0.18 -0.28 -0.04 2.15 2.07 1yhoA9 GLN 140 HB3 0.22 -0.07 -0.18 -0.04 2.02 1.95 1yhoA9 GLN 140 HG2 -0.05 -0.00 -0.06 -0.04 2.40 2.25 1yhoA9 GLN 140 HG3 -0.73 0.08 -0.04 -0.04 2.39 1.65 1yhoA9 GLN 140 HE21 -0.23 -0.01 0.10 -0.04 6.97 6.79 1yhoA9 GLN 140 HE22 -0.07 -0.01 0.09 -0.04 7.69 7.66 1yhoA9 ASP 141 H -0.24 0.16 0.14 -0.55 8.40 7.91 1yhoA9 ASP 141 HA -0.06 0.01 0.63 -0.75 4.63 4.46 1yhoA9 ASP 141 HB2 -0.15 0.00 0.17 -0.04 2.71 2.69 1yhoA9 ASP 141 HB3 -0.09 0.04 -0.03 -0.04 2.70 2.57 1yhoA9 PHE 142 H 0.09 0.18 0.24 -0.55 8.34 8.30 1yhoA9 PHE 142 HA 0.04 0.17 0.68 -0.75 4.62 4.76 1yhoA9 PHE 142 HB2 0.10 -0.09 -0.11 -0.04 3.15 3.01 1yhoA9 PHE 142 HB3 0.05 0.07 -0.02 -0.04 3.06 3.12 1yhoA9 PHE 142 HD2 0.11 -0.06 -0.09 -0.04 7.28 7.20 1yhoA9 PHE 142 HE2 0.10 -0.04 -0.09 -0.04 7.38 7.30 1yhoA9 PHE 142 HZ 0.10 -0.01 -0.06 -0.04 7.32 7.31 1yhoA9 GLU 143 H 0.22 0.20 0.12 -0.55 8.60 8.59 1yhoA9 GLU 143 HA 0.07 0.10 0.65 -0.75 4.29 4.35 1yhoA9 GLU 143 HB2 0.07 0.02 0.15 -0.04 2.09 2.29 1yhoA9 GLU 143 HB3 0.02 -0.00 -0.05 -0.04 1.99 1.91 1yhoA9 GLU 143 HG2 0.04 0.02 0.00 -0.04 2.34 2.37 1yhoA9 GLU 143 HG3 0.06 -0.02 -0.06 -0.04 2.34 2.29 1yhoA9 SER 144 H -0.03 0.30 0.19 -0.55 8.46 8.37 1yhoA9 SER 144 HA -0.11 0.09 0.65 -0.75 4.49 4.37 1yhoA9 SER 144 HB2 -0.32 0.10 -0.09 -0.04 3.95 3.61 1yhoA9 SER 144 HB3 -0.18 -0.11 0.02 -0.04 3.93 3.62 1yhoA9 ASP 145 H -0.16 0.16 0.22 -0.55 8.40 8.07 1yhoA9 ASP 145 HA -0.15 0.23 0.82 -0.75 4.63 4.77 1yhoA9 ASP 145 HB2 -0.05 0.04 0.10 -0.04 2.71 2.76 1yhoA9 ASP 145 HB3 -0.06 0.01 0.09 -0.04 2.70 2.69 1yhoA9 THR 146 H -0.19 0.08 0.21 -0.55 8.28 7.83 1yhoA9 THR 146 HA -0.07 0.18 0.87 -0.75 4.39 4.61 1yhoA9 THR 146 HB -0.06 -0.08 0.18 -0.04 4.32 4.32 1yhoA9 THR 146 HG23 -0.01 0.02 0.02 -0.04 1.22 1.22 1yhoA9 PHE 147 H 0.10 0.16 0.18 -0.55 8.34 8.23 1yhoA9 PHE 147 HA 0.06 0.31 0.90 -0.75 4.62 5.14 1yhoA9 PHE 147 HB2 0.01 -0.07 0.07 -0.04 3.15 3.12 1yhoA9 PHE 147 HB3 0.04 0.11 0.01 -0.04 3.06 3.18 1yhoA9 PHE 147 HD2 0.03 0.08 -0.03 -0.04 7.28 7.32 1yhoA9 PHE 147 HE2 0.03 0.02 -0.00 -0.04 7.38 7.39 1yhoA9 PHE 147 HZ 0.03 -0.05 0.01 -0.04 7.32 7.27 1yhoA9 PHE 148 H 0.34 0.68 0.29 -0.55 8.34 9.09 1yhoA9 PHE 148 HA 0.00 0.08 0.63 -0.75 4.62 4.58 1yhoA9 PHE 148 HB2 -0.01 -0.03 -0.07 -0.04 3.15 3.00 1yhoA9 PHE 148 HB3 -0.01 -0.02 -0.03 -0.04 3.06 2.96 1yhoA9 PHE 148 HD2 -0.11 0.01 -0.17 -0.04 7.28 6.97 1yhoA9 PHE 148 HE2 -0.40 -0.04 -0.11 -0.04 7.38 6.79 1yhoA9 PHE 148 HZ -0.40 -0.00 -0.12 -0.04 7.32 6.76 1yhoA9 PRO 149 HA -0.07 0.02 0.39 -0.51 4.44 4.27 1yhoA9 PRO 149 HB2 -0.16 0.09 -0.13 -0.04 2.28 2.04 1yhoA9 PRO 149 HB3 -0.15 0.00 0.05 -0.04 2.02 1.88 1yhoA9 PRO 149 HG2 -0.62 0.05 -0.01 -0.04 2.03 1.40 1yhoA9 PRO 149 HG3 -0.38 0.02 0.01 -0.04 2.03 1.64 1yhoA9 PRO 149 HD2 -1.98 0.05 0.15 -0.04 3.68 1.86 1yhoA9 PRO 149 HD3 -0.45 0.15 0.18 -0.04 3.65 3.49 1yhoA9 GLU 150 H -0.03 0.08 0.12 -0.55 8.60 8.23 1yhoA9 GLU 150 HA 0.01 0.06 0.41 -0.75 4.29 4.02 1yhoA9 GLU 150 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.11 1yhoA9 GLU 150 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.92 1yhoA9 GLU 150 HG2 0.00 0.03 0.00 -0.04 2.34 2.33 1yhoA9 GLU 150 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 1yhoA9 ILE 151 H -0.09 0.15 0.14 -0.55 8.25 7.90 1yhoA9 ILE 151 HA -0.18 0.07 0.49 -0.75 4.18 3.81 1yhoA9 ILE 151 HB -0.53 -0.04 0.04 -0.04 1.89 1.32 1yhoA9 ILE 151 HG12 -0.25 0.03 -0.07 -0.04 1.49 1.16 1yhoA9 ILE 151 HG13 -0.09 0.07 0.05 -0.04 1.21 1.21 1yhoA9 ILE 151 HG23 -0.80 0.03 -0.13 -0.04 0.93 -0.02 1yhoA9 ILE 151 HD13 -0.58 -0.00 -0.07 -0.04 0.88 0.18 1yhoA9 ASP 152 H 0.02 0.19 0.17 -0.55 8.40 8.23 1yhoA9 ASP 152 HA 0.04 0.02 0.44 -0.75 4.63 4.38 1yhoA9 ASP 152 HB2 0.14 0.05 0.18 -0.04 2.71 3.04 1yhoA9 ASP 152 HB3 0.07 -0.11 0.08 -0.04 2.70 2.69 1yhoA9 LEU 153 H 0.07 0.13 0.24 -0.55 8.37 8.27 1yhoA9 LEU 153 HA 0.18 0.27 0.56 -0.75 4.35 4.60 1yhoA9 LEU 153 HB2 0.09 -0.01 0.17 -0.04 1.64 1.84 1yhoA9 LEU 153 HB3 0.07 -0.02 0.03 -0.04 1.64 1.67 1yhoA9 LEU 153 HG 0.08 -0.04 0.05 -0.04 1.64 1.69 1yhoA9 LEU 153 HD13 0.08 0.07 0.14 -0.04 0.93 1.18 1yhoA9 LEU 153 HD23 0.21 0.01 -0.01 -0.04 0.89 1.06 1yhoA9 GLU 154 H 0.06 -0.04 -0.07 -0.55 8.60 8.01 1yhoA9 GLU 154 HA 0.03 0.10 0.41 -0.75 4.29 4.09 1yhoA9 GLU 154 HB2 0.03 -0.09 0.08 -0.04 2.09 2.08 1yhoA9 GLU 154 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 1yhoA9 GLU 154 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 1yhoA9 GLU 154 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 1yhoA9 LYS 155 H 0.08 -0.07 -0.44 -0.55 8.42 7.44 1yhoA9 LYS 155 HA -0.06 0.23 0.85 -0.75 4.32 4.59 1yhoA9 LYS 155 HB2 0.03 -0.16 0.04 -0.04 1.87 1.74 1yhoA9 LYS 155 HB3 -0.11 0.05 -0.03 -0.04 1.79 1.65 1yhoA9 LYS 155 HG2 -0.17 0.10 0.04 -0.04 1.46 1.39 1yhoA9 LYS 155 HG3 -0.06 -0.00 0.03 -0.04 1.46 1.39 1yhoA9 LYS 155 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1yhoA9 LYS 155 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 1yhoA9 LYS 155 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1yhoA9 LYS 155 HE3 0.02 -0.09 -0.02 -0.04 2.99 2.87 1yhoA9 TYR 156 H 0.21 0.30 0.06 -0.55 8.29 8.32 1yhoA9 TYR 156 HA 0.03 0.16 1.03 -0.75 4.56 5.02 1yhoA9 TYR 156 HB2 0.05 0.15 0.01 -0.04 3.06 3.23 1yhoA9 TYR 156 HB3 0.22 -0.03 -0.05 -0.04 2.98 3.07 1yhoA9 TYR 156 HD2 0.03 -0.01 -0.21 -0.04 7.15 6.93 1yhoA9 TYR 156 HE2 0.00 0.01 -0.08 -0.04 6.85 6.73 1yhoA9 LYS 157 H 0.18 0.84 0.42 -0.55 8.42 9.30 1yhoA9 LYS 157 HA 0.08 0.18 0.96 -0.75 4.32 4.79 1yhoA9 LYS 157 HB2 0.03 0.02 -0.00 -0.04 1.87 1.87 1yhoA9 LYS 157 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 1yhoA9 LYS 157 HG2 0.00 0.08 -0.08 -0.04 1.46 1.42 1yhoA9 LYS 157 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 1yhoA9 LYS 157 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1yhoA9 LYS 157 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 1yhoA9 LYS 157 HE2 0.01 0.07 -0.05 -0.04 2.99 2.98 1yhoA9 LYS 157 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1yhoA9 LEU 158 H 0.00 0.16 0.18 -0.55 8.37 8.16 1yhoA9 LEU 158 HA -0.66 0.12 0.69 -0.75 4.35 3.74 1yhoA9 LEU 158 HB2 -0.03 -0.00 0.15 -0.04 1.64 1.71 1yhoA9 LEU 158 HB3 -0.10 -0.02 0.12 -0.04 1.64 1.60 1yhoA9 LEU 158 HG -0.39 0.01 -0.02 -0.04 1.64 1.20 1yhoA9 LEU 158 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1yhoA9 LEU 158 HD23 -0.33 0.00 -0.10 -0.04 0.89 0.42 1yhoA9 LEU 159 H -0.39 0.63 0.34 -0.55 8.37 8.41 1yhoA9 LEU 159 HA -0.06 0.16 0.92 -0.75 4.35 4.63 1yhoA9 LEU 159 HB2 -0.14 0.11 0.10 -0.04 1.64 1.66 1yhoA9 LEU 159 HB3 0.05 -0.01 -0.08 -0.04 1.64 1.55 1yhoA9 LEU 159 HG -0.01 0.03 -0.24 -0.04 1.64 1.39 1yhoA9 LEU 159 HD13 -0.07 0.03 -0.14 -0.04 0.93 0.70 1yhoA9 LEU 159 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.89 1yhoA9 PRO 160 HA -0.04 0.04 0.43 -0.51 4.44 4.36 1yhoA9 PRO 160 HB2 -0.01 -0.05 0.15 -0.04 2.28 2.33 1yhoA9 PRO 160 HB3 -0.02 0.01 0.09 -0.04 2.02 2.07 1yhoA9 PRO 160 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1yhoA9 PRO 160 HG3 -0.04 0.01 0.03 -0.04 2.03 1.99 1yhoA9 PRO 160 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 1yhoA9 PRO 160 HD3 -0.07 0.32 -0.21 -0.04 3.65 3.65 1yhoA9 GLU 161 H 0.02 0.12 0.00 -0.55 8.60 8.19 1yhoA9 GLU 161 HA 0.07 0.23 0.91 -0.75 4.29 4.75 1yhoA9 GLU 161 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 1yhoA9 GLU 161 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 1yhoA9 GLU 161 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.27 1yhoA9 GLU 161 HG3 0.02 0.02 -0.25 -0.04 2.34 2.09 1yhoA9 TYR 162 H 0.18 0.29 0.07 -0.55 8.29 8.28 1yhoA9 TYR 162 HA 0.02 0.19 0.90 -0.75 4.56 4.92 1yhoA9 TYR 162 HB2 -0.00 0.02 -0.18 -0.04 3.06 2.85 1yhoA9 TYR 162 HB3 0.12 -0.02 -0.04 -0.04 2.98 3.00 1yhoA9 TYR 162 HD2 0.08 -0.01 -0.18 -0.04 7.15 7.00 1yhoA9 TYR 162 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.86 1yhoA9 PRO 163 HA -0.04 0.00 0.40 -0.51 4.44 4.28 1yhoA9 PRO 163 HB2 -0.13 0.06 -0.04 -0.04 2.28 2.13 1yhoA9 PRO 163 HB3 -0.14 0.00 0.08 -0.04 2.02 1.93 1yhoA9 PRO 163 HG2 -0.79 0.05 0.08 -0.04 2.03 1.34 1yhoA9 PRO 163 HG3 -0.36 0.04 0.06 -0.04 2.03 1.73 1yhoA9 PRO 163 HD2 -1.46 0.11 0.21 -0.04 3.68 2.49 1yhoA9 PRO 163 HD3 -0.33 0.14 0.14 -0.04 3.65 3.56 1yhoA9 GLY 164 H 0.03 0.11 0.11 -0.55 8.43 8.13 1yhoA9 GLY 164 HA2 0.05 -0.02 0.34 -0.51 4.01 3.87 1yhoA9 GLY 164 HA3 0.13 0.22 0.67 -0.51 4.01 4.51 1yhoA9 VAL 165 H 0.21 0.35 -0.58 -0.55 8.24 7.67 1yhoA9 VAL 165 HA 0.08 0.12 0.89 -0.75 4.13 4.47 1yhoA9 VAL 165 HB 0.26 0.00 -0.12 -0.04 2.12 2.23 1yhoA9 VAL 165 HG13 0.36 -0.00 -0.11 -0.04 0.97 1.18 1yhoA9 VAL 165 HG23 0.16 0.04 -0.06 -0.04 0.95 1.04 1yhoA9 LEU 166 H 0.20 0.11 0.12 -0.55 8.37 8.26 1yhoA9 LEU 166 HA 0.05 0.01 0.46 -0.75 4.35 4.11 1yhoA9 LEU 166 HB2 0.07 0.02 0.14 -0.04 1.64 1.83 1yhoA9 LEU 166 HB3 -0.10 0.08 -0.05 -0.04 1.64 1.53 1yhoA9 LEU 166 HG 0.04 0.02 0.03 -0.04 1.64 1.69 1yhoA9 LEU 166 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1yhoA9 LEU 166 HD23 -0.03 -0.07 0.06 -0.04 0.89 0.81 1yhoA9 SER 167 H 0.02 -0.02 0.24 -0.55 8.46 8.15 1yhoA9 SER 167 HA 0.06 0.33 0.95 -0.75 4.49 5.08 1yhoA9 SER 167 HB2 0.04 0.02 0.08 -0.04 3.95 4.05 1yhoA9 SER 167 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 1yhoA9 ASP 168 H -0.02 -0.10 0.13 -0.55 8.40 7.86 1yhoA9 ASP 168 HA -0.03 0.04 0.44 -0.75 4.63 4.33 1yhoA9 ASP 168 HB2 -0.03 -0.03 0.13 -0.04 2.71 2.74 1yhoA9 ASP 168 HB3 -0.06 0.00 -0.01 -0.04 2.70 2.60 1yhoA9 VAL 169 H -0.06 0.06 0.17 -0.55 8.24 7.86 1yhoA9 VAL 169 HA -0.16 0.16 0.56 -0.75 4.13 3.95 1yhoA9 VAL 169 HB -0.07 -0.06 0.10 -0.04 2.12 2.05 1yhoA9 VAL 169 HG13 -0.10 0.04 -0.16 -0.04 0.97 0.71 1yhoA9 VAL 169 HG23 -0.04 0.01 0.05 -0.04 0.95 0.92 1yhoA9 GLN 170 H -0.48 0.51 0.38 -0.55 8.47 8.33 1yhoA9 GLN 170 HA -0.22 0.09 0.71 -0.75 4.36 4.18 1yhoA9 GLN 170 HB2 -1.00 0.09 0.12 -0.04 2.15 1.32 1yhoA9 GLN 170 HB3 -0.50 -0.08 -0.10 -0.04 2.02 1.30 1yhoA9 GLN 170 HG2 -0.23 -0.06 -0.06 -0.04 2.40 2.01 1yhoA9 GLN 170 HG3 -0.22 0.00 -0.03 -0.04 2.39 2.10 1yhoA9 GLN 170 HE21 -1.11 0.03 -0.05 -0.04 6.97 5.80 1yhoA9 GLN 170 HE22 -0.87 -0.05 -0.07 -0.04 7.69 6.65 1yhoA9 GLU 171 H -0.06 0.19 0.16 -0.55 8.60 8.35 1yhoA9 GLU 171 HA 0.08 0.44 0.95 -0.75 4.29 5.00 1yhoA9 GLU 171 HB2 -0.01 0.05 -0.19 -0.04 2.09 1.90 1yhoA9 GLU 171 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 1yhoA9 GLU 171 HG2 0.05 -0.02 -0.36 -0.04 2.34 1.97 1yhoA9 GLU 171 HG3 0.02 0.05 -0.19 -0.04 2.34 2.17 1yhoA9 GLU 172 H 0.15 0.75 0.20 -0.55 8.60 9.15 1yhoA9 GLU 172 HA 0.07 0.12 0.87 -0.75 4.29 4.60 1yhoA9 GLU 172 HB2 0.17 0.02 -0.19 -0.04 2.09 2.05 1yhoA9 GLU 172 HB3 0.10 0.07 0.06 -0.04 1.99 2.18 1yhoA9 GLU 172 HG2 0.08 0.12 0.13 -0.04 2.34 2.62 1yhoA9 GLU 172 HG3 0.10 -0.41 0.09 -0.04 2.34 2.07 1yhoA9 LYS 173 H 0.05 0.19 0.15 -0.55 8.42 8.26 1yhoA9 LYS 173 HA 0.04 0.06 0.34 -0.75 4.32 4.01 1yhoA9 LYS 173 HB2 0.07 0.11 -0.34 -0.04 1.87 1.67 1yhoA9 LYS 173 HB3 0.07 0.06 0.24 -0.04 1.79 2.12 1yhoA9 LYS 173 HG2 0.03 0.01 0.08 -0.04 1.46 1.54 1yhoA9 LYS 173 HG3 0.04 -0.11 0.01 -0.04 1.46 1.35 1yhoA9 LYS 173 HD2 0.02 0.03 0.04 -0.04 1.69 1.74 1yhoA9 LYS 173 HD3 0.05 0.07 -0.04 -0.04 1.68 1.72 1yhoA9 LYS 173 HE2 0.04 -0.01 0.04 -0.04 2.99 3.02 1yhoA9 LYS 173 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1yhoA9 GLY 174 H 0.05 -0.00 -0.35 -0.55 8.43 7.58 1yhoA9 GLY 174 HA2 0.04 -0.01 0.19 -0.51 4.01 3.73 1yhoA9 GLY 174 HA3 0.05 0.15 0.49 -0.51 4.01 4.19 1yhoA9 ILE 175 H 0.08 0.14 -0.51 -0.55 8.25 7.42 1yhoA9 ILE 175 HA 0.09 0.21 0.93 -0.75 4.18 4.65 1yhoA9 ILE 175 HB 0.04 -0.01 0.11 -0.04 1.89 1.99 1yhoA9 ILE 175 HG12 0.20 0.04 -0.20 -0.04 1.49 1.49 1yhoA9 ILE 175 HG13 0.11 0.10 -0.30 -0.04 1.21 1.08 1yhoA9 ILE 175 HG23 0.04 0.01 -0.20 -0.04 0.93 0.74 1yhoA9 ILE 175 HD13 0.18 -0.02 -0.07 -0.04 0.88 0.93 1yhoA9 LYS 176 H 0.07 0.27 0.14 -0.55 8.42 8.34 1yhoA9 LYS 176 HA 0.09 0.36 0.99 -0.75 4.32 5.00 1yhoA9 LYS 176 HB2 0.03 0.04 0.13 -0.04 1.87 2.02 1yhoA9 LYS 176 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.74 1yhoA9 LYS 176 HG2 0.00 0.02 -0.14 -0.04 1.46 1.29 1yhoA9 LYS 176 HG3 0.03 -0.11 -0.24 -0.04 1.46 1.10 1yhoA9 LYS 176 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 1yhoA9 LYS 176 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1yhoA9 LYS 176 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 1yhoA9 LYS 176 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1yhoA9 TYR 177 H -0.14 0.67 0.36 -0.55 8.29 8.63 1yhoA9 TYR 177 HA -0.08 -0.08 0.84 -0.75 4.56 4.49 1yhoA9 TYR 177 HB2 -0.19 0.22 -0.03 -0.04 3.06 3.02 1yhoA9 TYR 177 HB3 -0.23 -0.06 -0.14 -0.04 2.98 2.52 1yhoA9 TYR 177 HD2 -0.10 0.04 -0.27 -0.04 7.15 6.77 1yhoA9 TYR 177 HE2 0.03 -0.03 -0.21 -0.04 6.85 6.59 1yhoA9 LYS 178 H 0.02 0.68 0.38 -0.55 8.42 8.94 1yhoA9 LYS 178 HA -0.07 0.16 0.99 -0.75 4.32 4.65 1yhoA9 LYS 178 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.86 1yhoA9 LYS 178 HB3 0.01 0.11 -0.04 -0.04 1.79 1.83 1yhoA9 LYS 178 HG2 -0.03 0.16 0.02 -0.04 1.46 1.57 1yhoA9 LYS 178 HG3 -0.05 -0.10 -0.14 -0.04 1.46 1.13 1yhoA9 LYS 178 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 1yhoA9 LYS 178 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1yhoA9 LYS 178 HE2 -0.02 0.08 0.03 -0.04 2.99 3.04 1yhoA9 LYS 178 HE3 -0.02 -0.07 0.00 -0.04 2.99 2.87 1yhoA9 PHE 179 H 0.14 0.26 0.15 -0.55 8.34 8.33 1yhoA9 PHE 179 HA 0.08 0.06 0.98 -0.75 4.62 4.98 1yhoA9 PHE 179 HB2 -0.00 0.00 0.10 -0.04 3.15 3.21 1yhoA9 PHE 179 HB3 0.12 0.11 0.01 -0.04 3.06 3.26 1yhoA9 PHE 179 HD2 0.15 0.00 -0.18 -0.04 7.28 7.21 1yhoA9 PHE 179 HE2 0.30 -0.03 -0.13 -0.04 7.38 7.48 1yhoA9 PHE 179 HZ 0.41 -0.01 -0.13 -0.04 7.32 7.54 1yhoA9 GLU 180 H -0.07 0.46 0.40 -0.55 8.60 8.84 1yhoA9 GLU 180 HA 0.02 0.31 1.06 -0.75 4.29 4.93 1yhoA9 GLU 180 HB2 -0.01 -0.11 -0.05 -0.04 2.09 1.88 1yhoA9 GLU 180 HB3 -0.00 0.00 0.05 -0.04 1.99 2.00 1yhoA9 GLU 180 HG2 -0.24 -0.02 -0.11 -0.04 2.34 1.94 1yhoA9 GLU 180 HG3 -0.11 0.10 0.04 -0.04 2.34 2.33 1yhoA9 VAL 181 H -0.12 0.53 0.26 -0.55 8.24 8.35 1yhoA9 VAL 181 HA -0.38 0.09 1.09 -0.75 4.13 4.17 1yhoA9 VAL 181 HB -0.24 0.05 0.08 -0.04 2.12 1.98 1yhoA9 VAL 181 HG13 -1.24 -0.00 -0.11 -0.04 0.97 -0.42 1yhoA9 VAL 181 HG23 -0.08 0.03 -0.20 -0.04 0.95 0.65 1yhoA9 TYR 182 H -0.21 0.58 0.36 -0.55 8.29 8.47 1yhoA9 TYR 182 HA -0.05 0.25 1.14 -0.75 4.56 5.14 1yhoA9 TYR 182 HB2 -0.06 0.16 0.18 -0.04 3.06 3.30 1yhoA9 TYR 182 HB3 0.00 -0.03 -0.02 -0.04 2.98 2.89 1yhoA9 TYR 182 HD2 -0.00 0.02 -0.17 -0.04 7.15 6.95 1yhoA9 TYR 182 HE2 -0.01 -0.01 -0.18 -0.04 6.85 6.61 1yhoA9 GLU 183 H 0.13 0.54 0.35 -0.55 8.60 9.08 1yhoA9 GLU 183 HA 0.07 0.24 1.15 -0.75 4.29 5.00 1yhoA9 GLU 183 HB2 0.01 0.01 0.03 -0.04 2.09 2.11 1yhoA9 GLU 183 HB3 0.03 0.01 -0.08 -0.04 1.99 1.90 1yhoA9 GLU 183 HG2 -0.06 0.01 -0.03 -0.04 2.34 2.22 1yhoA9 GLU 183 HG3 0.02 -0.01 -0.08 -0.04 2.34 2.23 1yhoA9 LYS 184 H -0.02 0.43 0.32 -0.55 8.42 8.59 1yhoA9 LYS 184 HA -0.51 0.15 0.97 -0.75 4.32 4.18 1yhoA9 LYS 184 HB2 -0.16 0.05 0.15 -0.04 1.87 1.87 1yhoA9 LYS 184 HB3 -0.30 -0.14 0.21 -0.04 1.79 1.53 1yhoA9 LYS 184 HG2 -1.92 -0.07 -0.07 -0.04 1.46 -0.64 1yhoA9 LYS 184 HG3 -0.46 0.10 -0.05 -0.04 1.46 1.01 1yhoA9 LYS 184 HD2 -0.42 -0.12 -0.46 -0.04 1.69 0.65 1yhoA9 LYS 184 HD3 -0.51 0.19 -0.12 -0.04 1.68 1.19 1yhoA9 LYS 184 HE2 -0.20 -0.04 -0.12 -0.04 2.99 2.59 1yhoA9 LYS 184 HE3 -0.27 -0.08 -0.07 -0.04 2.99 2.53 1yhoA9 ASN 185 H -0.29 0.56 0.34 -0.55 8.53 8.60 1yhoA9 ASN 185 HA -0.69 0.07 0.93 -0.75 4.76 4.32 1yhoA9 ASN 185 HB2 -0.08 0.09 0.06 -0.04 2.88 2.90 1yhoA9 ASN 185 HB3 -0.04 -0.02 -0.05 -0.04 2.79 2.64 1yhoA9 ASN 185 HD21 -0.11 -0.06 -0.70 -0.04 7.03 6.12 1yhoA9 ASN 185 HD22 0.10 -0.02 -0.13 -0.04 7.74 7.66 1yhoA9 ASP 186 H -0.00 0.06 0.08 -0.55 8.40 7.99 1yhoA9 ASP 186 HA -0.03 0.11 0.28 -0.75 4.63 4.23 1yhoA9 ASP 186 HB2 -0.16 0.18 -0.44 -0.04 2.71 2.25 1yhoA9 ASP 186 HB3 -0.03 0.03 -0.03 -0.04 2.70 2.62