============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 4 1.000 -22.954 -9.097 4.496 -99.200 -91.000 TYR 13 0.840 -21.052 -3.560 -10.016 -99.200 -91.000 TYR 14 0.840 -21.321 -4.795 -0.275 -99.200 -91.000 TYR 28 0.840 0.411 -3.649 -1.968 -99.200 -91.000 TYR 39 0.840 14.256 -12.180 -1.463 -99.200 -91.000 TYR 56 0.840 16.397 0.769 -0.489 -99.200 -91.000 PHE 67 1.000 -0.637 -0.895 2.808 -99.200 -91.000 PHE 92 1.000 -8.635 1.071 1.179 -99.200 -91.000 TYR 103 0.840 2.470 5.796 -3.180 -99.200 -91.000 TYR 106 0.840 9.129 2.019 -3.328 -99.200 -91.000 HIS 110 0.900 11.314 3.597 -7.687 -99.200 -91.000 HIS 120 0.900 24.417 -3.854 0.378 -99.200 -91.000 PHE 127 1.000 19.758 -11.508 3.135 -99.200 -91.000 PHE 149 1.000 2.031 2.363 -3.015 -99.200 -91.000 TYR 155 0.840 -6.159 0.752 -2.787 -99.200 -91.000 HIS 165 0.900 -24.150 2.567 1.804 -99.200 -91.000 TYR 169 0.840 -33.790 7.591 1.651 -99.200 -91.000 HIS 170 0.900 -24.329 9.296 -2.194 -99.200 -91.000 PHE 183 1.000 -5.892 5.000 -0.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1by1A9 MET 1 HA -0.01 -0.10 0.18 -0.75 4.52 3.84 1by1A9 MET 1 HB2 -0.04 0.08 0.05 -0.04 2.15 2.20 1by1A9 MET 1 HB3 -0.02 0.11 -0.09 -0.04 2.03 1.99 1by1A9 MET 1 HG2 -0.01 -0.13 0.10 -0.04 2.63 2.55 1by1A9 MET 1 HG3 -0.02 -0.02 0.06 -0.04 2.56 2.54 1by1A9 MET 1 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.06 1by1A9 LYS 2 H 0.00 0.07 0.09 -0.55 8.42 8.02 1by1A9 LYS 2 HA 0.03 0.00 0.45 -0.75 4.32 4.05 1by1A9 LYS 2 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1by1A9 LYS 2 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1by1A9 LYS 2 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1by1A9 LYS 2 HG3 0.01 -0.03 0.10 -0.04 1.46 1.50 1by1A9 LYS 2 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1by1A9 LYS 2 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1by1A9 LYS 2 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1by1A9 LYS 2 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1by1A9 GLY 3 H 0.06 0.14 0.21 -0.55 8.43 8.30 1by1A9 GLY 3 HA2 0.05 -0.03 0.37 -0.51 4.01 3.89 1by1A9 GLY 3 HA3 0.05 0.21 0.82 -0.51 4.01 4.57 1by1A9 PHE 4 H 0.09 0.54 -0.30 -0.55 8.34 8.12 1by1A9 PHE 4 HA 0.01 0.12 0.38 -0.75 4.62 4.36 1by1A9 PHE 4 HB2 0.01 -0.10 -0.31 -0.04 3.15 2.70 1by1A9 PHE 4 HB3 0.01 -0.03 0.20 -0.04 3.06 3.20 1by1A9 PHE 4 HD2 0.02 -0.11 -0.07 -0.04 7.28 7.09 1by1A9 PHE 4 HE2 0.10 -0.12 -0.03 -0.04 7.38 7.28 1by1A9 PHE 4 HZ 0.07 -0.08 -0.03 -0.04 7.32 7.24 1by1A9 ASP 5 H 0.20 0.52 -0.30 -0.55 8.40 8.27 1by1A9 ASP 5 HA 0.09 -0.05 0.21 -0.75 4.63 4.13 1by1A9 ASP 5 HB2 0.03 -0.14 0.06 -0.04 2.71 2.61 1by1A9 ASP 5 HB3 0.08 0.01 0.06 -0.04 2.70 2.81 1by1A9 THR 6 H -0.00 -0.03 0.07 -0.55 8.28 7.77 1by1A9 THR 6 HA -0.02 -0.11 0.35 -0.75 4.39 3.86 1by1A9 THR 6 HB -0.02 0.36 0.26 -0.04 4.32 4.87 1by1A9 THR 6 HG23 -0.02 -0.03 0.00 -0.04 1.22 1.13 1by1A9 THR 7 H -0.04 -0.07 0.02 -0.55 8.28 7.64 1by1A9 THR 7 HA -0.05 -0.11 0.36 -0.75 4.39 3.83 1by1A9 THR 7 HB -0.04 -0.09 0.04 -0.04 4.32 4.18 1by1A9 THR 7 HG23 -0.03 -0.01 -0.26 -0.04 1.22 0.88 1by1A9 ALA 8 H -0.08 0.05 -0.01 -0.55 8.40 7.81 1by1A9 ALA 8 HA -0.22 0.10 0.60 -0.75 4.34 4.07 1by1A9 ALA 8 HB3 -0.51 0.04 -0.08 -0.04 1.41 0.82 1by1A9 ILE 9 H -0.10 0.10 0.10 -0.55 8.25 7.81 1by1A9 ILE 9 HA -0.03 -0.03 0.37 -0.75 4.18 3.74 1by1A9 ILE 9 HB -0.02 -0.09 0.13 -0.04 1.89 1.87 1by1A9 ILE 9 HG12 -0.07 0.04 0.09 -0.04 1.49 1.51 1by1A9 ILE 9 HG13 -0.05 0.05 -0.15 -0.04 1.21 1.03 1by1A9 ILE 9 HG23 -0.04 -0.00 0.08 -0.04 0.93 0.93 1by1A9 ILE 9 HD13 -0.03 -0.01 -0.00 -0.04 0.88 0.80 1by1A9 ASN 10 H -0.01 -0.03 0.16 -0.55 8.53 8.11 1by1A9 ASN 10 HA 0.01 -0.11 0.44 -0.75 4.76 4.34 1by1A9 ASN 10 HB2 -0.01 -0.03 -0.44 -0.04 2.88 2.37 1by1A9 ASN 10 HB3 0.01 0.10 0.07 -0.04 2.79 2.93 1by1A9 ASN 10 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1by1A9 ASN 10 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1by1A9 LYS 11 H 0.03 0.01 0.13 -0.55 8.42 8.04 1by1A9 LYS 11 HA 0.06 -0.07 0.43 -0.75 4.32 3.98 1by1A9 LYS 11 HB2 0.15 0.44 0.11 -0.04 1.87 2.52 1by1A9 LYS 11 HB3 0.16 -0.24 0.11 -0.04 1.79 1.78 1by1A9 LYS 11 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.38 1by1A9 LYS 11 HG3 0.03 0.12 -0.29 -0.04 1.46 1.28 1by1A9 LYS 11 HD2 -0.17 0.11 -0.04 -0.04 1.69 1.55 1by1A9 LYS 11 HD3 -0.18 -0.14 0.03 -0.04 1.68 1.35 1by1A9 LYS 11 HE2 -0.14 0.00 0.05 -0.04 2.99 2.86 1by1A9 LYS 11 HE3 -0.15 0.02 -0.01 -0.04 2.99 2.82 1by1A9 SER 12 H 0.13 -0.03 0.14 -0.55 8.46 8.15 1by1A9 SER 12 HA 0.08 0.32 0.79 -0.75 4.49 4.93 1by1A9 SER 12 HB2 0.06 0.14 -0.10 -0.04 3.95 4.02 1by1A9 SER 12 HB3 0.09 -0.12 0.14 -0.04 3.93 4.00 1by1A9 TYR 13 H 0.22 0.20 0.19 -0.55 8.29 8.34 1by1A9 TYR 13 HA 0.04 0.10 0.40 -0.75 4.56 4.34 1by1A9 TYR 13 HB2 0.04 0.04 0.19 -0.04 3.06 3.29 1by1A9 TYR 13 HB3 0.07 0.05 0.08 -0.04 2.98 3.15 1by1A9 TYR 13 HD2 0.04 0.02 0.04 -0.04 7.15 7.21 1by1A9 TYR 13 HE2 0.03 0.03 0.01 -0.04 6.85 6.88 1by1A9 TYR 14 H 0.25 -0.02 -0.30 -0.55 8.29 7.67 1by1A9 TYR 14 HA -0.04 0.09 0.39 -0.75 4.56 4.25 1by1A9 TYR 14 HB2 0.03 0.05 0.12 -0.04 3.06 3.22 1by1A9 TYR 14 HB3 0.04 -0.03 0.06 -0.04 2.98 3.01 1by1A9 TYR 14 HD2 0.05 0.01 -0.00 -0.04 7.15 7.16 1by1A9 TYR 14 HE2 0.02 0.06 -0.04 -0.04 6.85 6.85 1by1A9 ASN 15 H 0.11 0.20 -0.17 -0.55 8.53 8.11 1by1A9 ASN 15 HA -0.28 0.06 0.38 -0.75 4.76 4.16 1by1A9 ASN 15 HB2 0.07 0.10 0.05 -0.04 2.88 3.06 1by1A9 ASN 15 HB3 0.01 0.07 -0.02 -0.04 2.79 2.81 1by1A9 ASN 15 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.95 1by1A9 ASN 15 HD22 -0.05 -0.02 -0.00 -0.04 7.74 7.63 1by1A9 VAL 16 H -0.06 0.24 -0.60 -0.55 8.24 7.26 1by1A9 VAL 16 HA -0.06 0.09 0.58 -0.75 4.13 3.99 1by1A9 VAL 16 HB -0.08 0.05 0.17 -0.04 2.12 2.22 1by1A9 VAL 16 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 1by1A9 VAL 16 HG23 0.07 -0.04 -0.15 -0.04 0.95 0.79 1by1A9 VAL 17 H -0.31 0.82 0.12 -0.55 8.24 8.32 1by1A9 VAL 17 HA -0.25 0.02 0.42 -0.75 4.13 3.57 1by1A9 VAL 17 HB -0.23 0.07 0.18 -0.04 2.12 2.10 1by1A9 VAL 17 HG13 -0.13 -0.02 -0.15 -0.04 0.97 0.63 1by1A9 VAL 17 HG23 -0.79 -0.03 0.01 -0.04 0.95 0.10 1by1A9 LEU 18 H -0.26 0.54 0.00 -0.55 8.37 8.10 1by1A9 LEU 18 HA -0.13 -0.01 0.35 -0.75 4.35 3.80 1by1A9 LEU 18 HB2 -0.28 0.08 0.08 -0.04 1.64 1.48 1by1A9 LEU 18 HB3 -0.17 -0.00 -0.01 -0.04 1.64 1.42 1by1A9 LEU 18 HG -0.39 0.04 0.10 -0.04 1.64 1.35 1by1A9 LEU 18 HD13 -0.71 0.01 -0.04 -0.04 0.93 0.14 1by1A9 LEU 18 HD23 -0.11 -0.02 0.03 -0.04 0.89 0.75 1by1A9 GLN 19 H -0.13 0.30 -0.51 -0.55 8.47 7.58 1by1A9 GLN 19 HA -0.06 0.01 0.43 -0.75 4.36 3.99 1by1A9 GLN 19 HB2 -0.07 0.27 0.22 -0.04 2.15 2.53 1by1A9 GLN 19 HB3 -0.04 -0.02 -0.01 -0.04 2.02 1.91 1by1A9 GLN 19 HG2 -0.04 -0.07 0.07 -0.04 2.40 2.32 1by1A9 GLN 19 HG3 -0.05 0.09 0.08 -0.04 2.39 2.47 1by1A9 GLN 19 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 1by1A9 GLN 19 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 1by1A9 ASN 20 H -0.08 0.59 -0.09 -0.55 8.53 8.40 1by1A9 ASN 20 HA -0.03 -0.00 0.41 -0.75 4.76 4.39 1by1A9 ASN 20 HB2 -0.06 0.12 0.20 -0.04 2.88 3.09 1by1A9 ASN 20 HB3 -0.06 0.07 0.17 -0.04 2.79 2.92 1by1A9 ASN 20 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.98 1by1A9 ASN 20 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1by1A9 ILE 21 H -0.06 0.54 -0.27 -0.55 8.25 7.91 1by1A9 ILE 21 HA -0.03 -0.01 0.54 -0.75 4.18 3.92 1by1A9 ILE 21 HB -0.06 0.19 0.13 -0.04 1.89 2.10 1by1A9 ILE 21 HG12 -0.06 -0.05 -0.03 -0.04 1.49 1.31 1by1A9 ILE 21 HG13 -0.04 -0.04 -0.04 -0.04 1.21 1.05 1by1A9 ILE 21 HG23 -0.06 -0.04 -0.04 -0.04 0.93 0.75 1by1A9 ILE 21 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.65 1by1A9 LEU 22 H -0.05 0.51 -0.08 -0.55 8.37 8.20 1by1A9 LEU 22 HA -0.02 -0.03 0.38 -0.75 4.35 3.92 1by1A9 LEU 22 HB2 -0.04 0.21 0.28 -0.04 1.64 2.05 1by1A9 LEU 22 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.56 1by1A9 LEU 22 HG -0.06 0.22 -0.07 -0.04 1.64 1.69 1by1A9 LEU 22 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1by1A9 LEU 22 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1by1A9 GLU 23 H -0.02 0.46 -0.34 -0.55 8.60 8.16 1by1A9 GLU 23 HA -0.00 0.07 0.53 -0.75 4.29 4.14 1by1A9 GLU 23 HB2 -0.01 0.11 0.14 -0.04 2.09 2.30 1by1A9 GLU 23 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 1by1A9 GLU 23 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1by1A9 GLU 23 HG3 -0.01 0.03 0.02 -0.04 2.34 2.33 1by1A9 THR 24 H -0.00 0.40 0.01 -0.55 8.28 8.14 1by1A9 THR 24 HA 0.01 0.04 0.43 -0.75 4.39 4.12 1by1A9 THR 24 HB 0.00 -0.04 0.23 -0.04 4.32 4.48 1by1A9 THR 24 HG23 0.01 -0.02 0.03 -0.04 1.22 1.21 1by1A9 GLU 25 H 0.01 0.94 0.09 -0.55 8.60 9.10 1by1A9 GLU 25 HA 0.11 -0.03 0.41 -0.75 4.29 4.03 1by1A9 GLU 25 HB2 0.02 0.24 0.07 -0.04 2.09 2.38 1by1A9 GLU 25 HB3 0.07 -0.04 -0.04 -0.04 1.99 1.95 1by1A9 GLU 25 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1by1A9 GLU 25 HG3 0.04 0.00 -0.04 -0.04 2.34 2.31 1by1A9 ASN 26 H 0.03 0.35 -0.67 -0.55 8.53 7.70 1by1A9 ASN 26 HA 0.03 -0.05 0.40 -0.75 4.76 4.39 1by1A9 ASN 26 HB2 0.01 0.27 0.30 -0.04 2.88 3.41 1by1A9 ASN 26 HB3 0.02 0.21 0.15 -0.04 2.79 3.13 1by1A9 ASN 26 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 1by1A9 ASN 26 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 1by1A9 GLU 27 H 0.05 0.65 -0.45 -0.55 8.60 8.30 1by1A9 GLU 27 HA 0.04 0.01 0.46 -0.75 4.29 4.04 1by1A9 GLU 27 HB2 0.04 0.09 0.15 -0.04 2.09 2.33 1by1A9 GLU 27 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 1by1A9 GLU 27 HG2 0.02 0.02 0.11 -0.04 2.34 2.45 1by1A9 GLU 27 HG3 0.02 -0.02 0.16 -0.04 2.34 2.46 1by1A9 TYR 28 H 0.16 0.63 -0.13 -0.55 8.29 8.41 1by1A9 TYR 28 HA -0.03 0.12 0.76 -0.75 4.56 4.66 1by1A9 TYR 28 HB2 0.04 -0.04 0.19 -0.04 3.06 3.21 1by1A9 TYR 28 HB3 0.06 0.03 0.17 -0.04 2.98 3.20 1by1A9 TYR 28 HD2 0.07 -0.02 0.13 -0.04 7.15 7.28 1by1A9 TYR 28 HE2 -0.13 -0.04 0.02 -0.04 6.85 6.67 1by1A9 SER 29 H 0.10 0.52 0.10 -0.55 8.46 8.63 1by1A9 SER 29 HA -0.07 0.06 0.52 -0.75 4.49 4.25 1by1A9 SER 29 HB2 -0.02 0.01 0.02 -0.04 3.95 3.92 1by1A9 SER 29 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99 1by1A9 LYS 30 H 0.04 0.57 -0.10 -0.55 8.42 8.38 1by1A9 LYS 30 HA -0.00 0.09 0.68 -0.75 4.32 4.34 1by1A9 LYS 30 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 1by1A9 LYS 30 HB3 0.01 0.07 0.14 -0.04 1.79 1.98 1by1A9 LYS 30 HG2 0.03 -0.03 0.24 -0.04 1.46 1.66 1by1A9 LYS 30 HG3 0.02 -0.05 -0.21 -0.04 1.46 1.18 1by1A9 LYS 30 HD2 0.02 -0.01 -0.27 -0.04 1.69 1.38 1by1A9 LYS 30 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 1by1A9 LYS 30 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 1by1A9 LYS 30 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1by1A9 GLU 31 H 0.04 0.29 -0.21 -0.55 8.60 8.17 1by1A9 GLU 31 HA 0.02 0.05 0.44 -0.75 4.29 4.04 1by1A9 GLU 31 HB2 0.07 0.27 0.28 -0.04 2.09 2.67 1by1A9 GLU 31 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.91 1by1A9 GLU 31 HG2 0.03 -0.09 0.09 -0.04 2.34 2.32 1by1A9 GLU 31 HG3 0.04 0.18 0.19 -0.04 2.34 2.71 1by1A9 LEU 32 H -0.01 0.35 -0.23 -0.55 8.37 7.94 1by1A9 LEU 32 HA -0.06 0.01 0.36 -0.75 4.35 3.90 1by1A9 LEU 32 HB2 -0.09 0.07 0.04 -0.04 1.64 1.61 1by1A9 LEU 32 HB3 -0.11 -0.04 -0.05 -0.04 1.64 1.41 1by1A9 LEU 32 HG -0.05 0.15 0.18 -0.04 1.64 1.88 1by1A9 LEU 32 HD13 -0.42 -0.01 -0.03 -0.04 0.93 0.43 1by1A9 LEU 32 HD23 -0.10 -0.02 0.00 -0.04 0.89 0.73 1by1A9 GLN 33 H -0.04 0.28 -0.42 -0.55 8.47 7.75 1by1A9 GLN 33 HA -0.05 -0.02 0.35 -0.75 4.36 3.88 1by1A9 GLN 33 HB2 -0.02 0.29 0.24 -0.04 2.15 2.61 1by1A9 GLN 33 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.94 1by1A9 GLN 33 HG2 -0.04 -0.04 0.06 -0.04 2.40 2.35 1by1A9 GLN 33 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 1by1A9 GLN 33 HE21 -0.03 -0.00 0.02 -0.04 6.97 6.92 1by1A9 GLN 33 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.64 1by1A9 THR 34 H -0.02 0.38 -0.48 -0.55 8.28 7.60 1by1A9 THR 34 HA -0.01 0.05 0.38 -0.75 4.39 4.06 1by1A9 THR 34 HB 0.00 0.02 0.21 -0.04 4.32 4.51 1by1A9 THR 34 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1by1A9 VAL 35 H -0.04 0.40 0.04 -0.55 8.24 8.10 1by1A9 VAL 35 HA -0.09 0.01 0.36 -0.75 4.13 3.66 1by1A9 VAL 35 HB -0.10 0.09 0.10 -0.04 2.12 2.16 1by1A9 VAL 35 HG13 -0.55 -0.04 -0.11 -0.04 0.97 0.23 1by1A9 VAL 35 HG23 0.11 0.01 -0.01 -0.04 0.95 1.02 1by1A9 LEU 36 H -0.13 0.63 -0.21 -0.55 8.37 8.11 1by1A9 LEU 36 HA -0.19 -0.08 0.30 -0.75 4.35 3.63 1by1A9 LEU 36 HB2 -0.08 0.12 0.14 -0.04 1.64 1.78 1by1A9 LEU 36 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.45 1by1A9 LEU 36 HG -0.11 0.03 0.05 -0.04 1.64 1.57 1by1A9 LEU 36 HD13 -0.08 -0.07 -0.24 -0.04 0.93 0.50 1by1A9 LEU 36 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.66 1by1A9 SER 37 H -0.07 0.47 -0.01 -0.55 8.46 8.31 1by1A9 SER 37 HA -0.04 -0.01 0.42 -0.75 4.49 4.11 1by1A9 SER 37 HB2 -0.02 0.00 0.02 -0.04 3.95 3.91 1by1A9 SER 37 HB3 -0.03 -0.07 0.10 -0.04 3.93 3.89 1by1A9 THR 38 H -0.06 0.38 -0.39 -0.55 8.28 7.65 1by1A9 THR 38 HA 0.02 0.06 0.50 -0.75 4.39 4.22 1by1A9 THR 38 HB 0.01 -0.08 0.18 -0.04 4.32 4.38 1by1A9 THR 38 HG23 0.14 -0.02 -0.14 -0.04 1.22 1.15 1by1A9 TYR 39 H -0.17 0.42 0.16 -0.55 8.29 8.15 1by1A9 TYR 39 HA 0.02 0.29 0.89 -0.75 4.56 5.01 1by1A9 TYR 39 HB2 -0.07 0.05 0.14 -0.04 3.06 3.13 1by1A9 TYR 39 HB3 -0.03 -0.04 -0.13 -0.04 2.98 2.74 1by1A9 TYR 39 HD2 -0.02 -0.02 -0.14 -0.04 7.15 6.93 1by1A9 TYR 39 HE2 0.01 -0.06 -0.06 -0.04 6.85 6.70 1by1A9 LEU 40 H -0.37 0.53 0.28 -0.55 8.37 8.27 1by1A9 LEU 40 HA 0.02 -0.00 0.65 -0.75 4.35 4.26 1by1A9 LEU 40 HB2 -0.51 0.09 -0.08 -0.04 1.64 1.10 1by1A9 LEU 40 HB3 -0.18 0.03 0.02 -0.04 1.64 1.48 1by1A9 LEU 40 HG -0.04 -0.11 0.03 -0.04 1.64 1.48 1by1A9 LEU 40 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.59 1by1A9 LEU 40 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 1by1A9 ARG 41 H -0.05 0.40 0.01 -0.55 8.46 8.28 1by1A9 ARG 41 HA -0.03 -0.05 0.27 -0.75 4.34 3.78 1by1A9 ARG 41 HB2 -0.01 0.14 0.09 -0.04 1.90 2.08 1by1A9 ARG 41 HB3 0.02 0.04 -0.07 -0.04 1.80 1.75 1by1A9 ARG 41 HG2 -0.00 -0.02 -0.07 -0.04 1.67 1.53 1by1A9 ARG 41 HG3 -0.02 -0.08 0.02 -0.04 1.67 1.55 1by1A9 ARG 41 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.11 1by1A9 ARG 41 HD3 -0.01 -0.01 0.09 -0.04 3.22 3.24 1by1A9 PRO 42 HA 0.01 0.08 0.35 -0.51 4.44 4.37 1by1A9 PRO 42 HB2 0.14 -0.05 -0.04 -0.04 2.28 2.29 1by1A9 PRO 42 HB3 0.08 0.04 -0.00 -0.04 2.02 2.09 1by1A9 PRO 42 HG2 0.28 0.17 -0.05 -0.04 2.03 2.39 1by1A9 PRO 42 HG3 0.11 0.06 -0.05 -0.04 2.03 2.11 1by1A9 PRO 42 HD2 0.19 0.23 -0.65 -0.04 3.68 3.40 1by1A9 PRO 42 HD3 0.08 0.12 -0.22 -0.04 3.65 3.60 1by1A9 LEU 43 H 0.06 0.31 -0.09 -0.55 8.37 8.11 1by1A9 LEU 43 HA -0.26 -0.06 0.46 -0.75 4.35 3.73 1by1A9 LEU 43 HB2 -0.36 0.09 0.10 -0.04 1.64 1.43 1by1A9 LEU 43 HB3 0.03 0.11 0.06 -0.04 1.64 1.80 1by1A9 LEU 43 HG -0.11 -0.11 0.05 -0.04 1.64 1.42 1by1A9 LEU 43 HD13 -0.44 -0.06 0.02 -0.04 0.93 0.41 1by1A9 LEU 43 HD23 0.08 0.01 0.00 -0.04 0.89 0.94 1by1A9 GLN 44 H -0.03 0.74 -0.32 -0.55 8.47 8.31 1by1A9 GLN 44 HA -0.05 -0.09 0.28 -0.75 4.36 3.74 1by1A9 GLN 44 HB2 -0.04 0.17 0.00 -0.04 2.15 2.24 1by1A9 GLN 44 HB3 -0.04 0.07 -0.06 -0.04 2.02 1.95 1by1A9 GLN 44 HG2 -0.05 -0.05 0.03 -0.04 2.40 2.29 1by1A9 GLN 44 HG3 -0.06 -0.06 -0.03 -0.04 2.39 2.20 1by1A9 GLN 44 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.84 1by1A9 GLN 44 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 1by1A9 THR 45 H -0.05 0.31 -0.60 -0.55 8.28 7.39 1by1A9 THR 45 HA -0.04 0.14 0.57 -0.75 4.39 4.31 1by1A9 THR 45 HB -0.04 0.03 0.02 -0.04 4.32 4.28 1by1A9 THR 45 HG23 -0.03 -0.00 0.06 -0.04 1.22 1.21 1by1A9 SER 46 H -0.07 0.71 -0.39 -0.55 8.46 8.17 1by1A9 SER 46 HA -0.07 -0.11 0.28 -0.75 4.49 3.84 1by1A9 SER 46 HB2 -0.03 0.13 -0.48 -0.04 3.95 3.52 1by1A9 SER 46 HB3 -0.03 -0.01 0.25 -0.04 3.93 4.09 1by1A9 GLU 47 H -0.11 0.21 -0.18 -0.55 8.60 7.97 1by1A9 GLU 47 HA -0.07 0.15 0.30 -0.75 4.29 3.91 1by1A9 GLU 47 HB2 -0.13 0.19 0.07 -0.04 2.09 2.18 1by1A9 GLU 47 HB3 -0.18 -0.04 -0.12 -0.04 1.99 1.60 1by1A9 GLU 47 HG2 -0.07 -0.03 0.02 -0.04 2.34 2.23 1by1A9 GLU 47 HG3 -0.06 0.01 0.05 -0.04 2.34 2.31 1by1A9 LYS 48 H -0.14 -0.14 -0.59 -0.55 8.42 7.00 1by1A9 LYS 48 HA -0.08 0.31 0.95 -0.75 4.32 4.75 1by1A9 LYS 48 HB2 -0.30 0.04 -0.14 -0.04 1.87 1.42 1by1A9 LYS 48 HB3 -0.17 -0.14 0.05 -0.04 1.79 1.49 1by1A9 LYS 48 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.29 1by1A9 LYS 48 HG3 -0.02 0.00 -0.13 -0.04 1.46 1.27 1by1A9 LYS 48 HD2 -0.03 0.09 0.07 -0.04 1.69 1.79 1by1A9 LYS 48 HD3 -0.07 0.01 -0.05 -0.04 1.68 1.53 1by1A9 LYS 48 HE2 0.06 -0.00 -0.01 -0.04 2.99 2.99 1by1A9 LYS 48 HE3 0.06 0.04 -0.02 -0.04 2.99 3.03 1by1A9 LEU 49 H -0.09 0.03 0.03 -0.55 8.37 7.79 1by1A9 LEU 49 HA -0.02 0.22 0.50 -0.75 4.35 4.30 1by1A9 LEU 49 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.62 1by1A9 LEU 49 HB3 -0.00 -0.08 0.19 -0.04 1.64 1.70 1by1A9 LEU 49 HG -0.09 0.10 -0.07 -0.04 1.64 1.54 1by1A9 LEU 49 HD13 -0.07 0.00 0.01 -0.04 0.93 0.83 1by1A9 LEU 49 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 1by1A9 SER 50 H -0.04 0.23 -0.78 -0.55 8.46 7.33 1by1A9 SER 50 HA -0.02 -0.06 0.39 -0.75 4.49 4.04 1by1A9 SER 50 HB2 -0.03 0.26 0.18 -0.04 3.95 4.32 1by1A9 SER 50 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 1by1A9 SER 51 H 0.00 0.19 0.45 -0.55 8.46 8.55 1by1A9 SER 51 HA 0.01 0.11 0.39 -0.75 4.49 4.24 1by1A9 SER 51 HB2 0.01 0.22 -0.60 -0.04 3.95 3.54 1by1A9 SER 51 HB3 0.02 -0.19 0.08 -0.04 3.93 3.81 1by1A9 ALA 52 H 0.02 0.24 0.17 -0.55 8.40 8.29 1by1A9 ALA 52 HA 0.03 0.12 0.37 -0.75 4.34 4.10 1by1A9 ALA 52 HB3 0.04 0.04 0.11 -0.04 1.41 1.55 1by1A9 ASN 53 H 0.04 0.14 -0.58 -0.55 8.53 7.58 1by1A9 ASN 53 HA 0.14 0.03 0.33 -0.75 4.76 4.50 1by1A9 ASN 53 HB2 0.08 -0.11 0.13 -0.04 2.88 2.94 1by1A9 ASN 53 HB3 0.05 0.12 0.14 -0.04 2.79 3.06 1by1A9 ASN 53 HD21 0.02 0.15 0.03 -0.04 7.03 7.18 1by1A9 ASN 53 HD22 -0.01 -0.06 0.01 -0.04 7.74 7.64 1by1A9 ILE 54 H 0.03 0.49 -0.52 -0.55 8.25 7.70 1by1A9 ILE 54 HA -0.00 -0.38 0.33 -0.75 4.18 3.37 1by1A9 ILE 54 HB 0.02 0.09 0.05 -0.04 1.89 2.01 1by1A9 ILE 54 HG12 -0.00 0.04 0.07 -0.04 1.49 1.55 1by1A9 ILE 54 HG13 0.00 0.07 0.01 -0.04 1.21 1.25 1by1A9 ILE 54 HG23 0.01 0.01 -0.07 -0.04 0.93 0.85 1by1A9 ILE 54 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.77 1by1A9 SER 55 H 0.07 0.85 -0.29 -0.55 8.46 8.54 1by1A9 SER 55 HA 0.07 0.11 0.50 -0.75 4.49 4.42 1by1A9 SER 55 HB2 0.08 0.01 0.05 -0.04 3.95 4.04 1by1A9 SER 55 HB3 0.06 -0.05 0.09 -0.04 3.93 3.99 1by1A9 TYR 56 H 0.17 0.22 -0.17 -0.55 8.29 7.96 1by1A9 TYR 56 HA 0.09 0.22 0.65 -0.75 4.56 4.77 1by1A9 TYR 56 HB2 0.05 0.03 0.03 -0.04 3.06 3.14 1by1A9 TYR 56 HB3 0.03 -0.04 0.24 -0.04 2.98 3.17 1by1A9 TYR 56 HD2 0.07 0.04 -0.03 -0.04 7.15 7.19 1by1A9 TYR 56 HE2 0.05 -0.00 -0.03 -0.04 6.85 6.83 1by1A9 LEU 57 H -0.48 0.08 0.13 -0.55 8.37 7.55 1by1A9 LEU 57 HA -0.51 0.23 0.69 -0.75 4.35 4.00 1by1A9 LEU 57 HB2 -1.01 0.01 0.17 -0.04 1.64 0.77 1by1A9 LEU 57 HB3 -0.34 -0.07 0.11 -0.04 1.64 1.30 1by1A9 LEU 57 HG -1.01 0.06 -0.04 -0.04 1.64 0.61 1by1A9 LEU 57 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 1by1A9 LEU 57 HD23 -0.21 -0.00 -0.04 -0.04 0.89 0.60 1by1A9 MET 58 H -0.18 0.13 0.06 -0.55 8.47 7.93 1by1A9 MET 58 HA -0.10 -0.01 0.35 -0.75 4.52 4.01 1by1A9 MET 58 HB2 -0.05 -0.09 0.00 -0.04 2.15 1.98 1by1A9 MET 58 HB3 -0.06 0.15 -0.02 -0.04 2.03 2.07 1by1A9 MET 58 HG2 -0.07 -0.06 0.06 -0.04 2.63 2.52 1by1A9 MET 58 HG3 -0.05 0.04 -0.02 -0.04 2.56 2.48 1by1A9 MET 58 HE3 -0.06 0.09 -0.18 -0.04 2.10 1.91 1by1A9 GLY 59 H -0.04 0.05 -0.16 -0.55 8.43 7.73 1by1A9 GLY 59 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.74 1by1A9 GLY 59 HA3 -0.01 0.38 0.36 -0.51 4.01 4.23 1by1A9 ASN 60 H -0.09 0.25 -0.91 -0.55 8.53 7.24 1by1A9 ASN 60 HA -0.06 0.07 0.70 -0.75 4.76 4.73 1by1A9 ASN 60 HB2 -0.05 0.19 0.02 -0.04 2.88 3.00 1by1A9 ASN 60 HB3 -0.23 -0.16 0.25 -0.04 2.79 2.61 1by1A9 ASN 60 HD21 -0.80 -0.06 0.04 -0.04 7.03 6.17 1by1A9 ASN 60 HD22 -0.45 -0.03 0.01 -0.04 7.74 7.24 1by1A9 LEU 61 H -0.19 0.51 0.17 -0.55 8.37 8.31 1by1A9 LEU 61 HA -0.18 0.05 0.44 -0.75 4.35 3.90 1by1A9 LEU 61 HB2 -0.20 0.04 0.08 -0.04 1.64 1.53 1by1A9 LEU 61 HB3 -0.14 -0.09 -0.02 -0.04 1.64 1.34 1by1A9 LEU 61 HG -0.10 -0.02 -0.05 -0.04 1.64 1.43 1by1A9 LEU 61 HD13 -0.12 -0.02 -0.26 -0.04 0.93 0.49 1by1A9 LEU 61 HD23 -0.13 0.00 0.03 -0.04 0.89 0.75 1by1A9 GLU 62 H -0.11 0.30 0.08 -0.55 8.60 8.32 1by1A9 GLU 62 HA -0.08 0.02 0.37 -0.75 4.29 3.84 1by1A9 GLU 62 HB2 -0.06 0.05 0.07 -0.04 2.09 2.10 1by1A9 GLU 62 HB3 -0.07 -0.21 0.13 -0.04 1.99 1.79 1by1A9 GLU 62 HG2 -0.05 -0.26 -0.42 -0.04 2.34 1.57 1by1A9 GLU 62 HG3 -0.05 0.10 -0.38 -0.04 2.34 1.97 1by1A9 GLU 63 H -0.06 0.40 -0.55 -0.55 8.60 7.84 1by1A9 GLU 63 HA -0.02 0.05 0.53 -0.75 4.29 4.11 1by1A9 GLU 63 HB2 -0.02 0.31 0.11 -0.04 2.09 2.45 1by1A9 GLU 63 HB3 0.02 -0.13 0.06 -0.04 1.99 1.90 1by1A9 GLU 63 HG2 -0.02 -0.14 -0.07 -0.04 2.34 2.07 1by1A9 GLU 63 HG3 0.00 0.13 0.14 -0.04 2.34 2.58 1by1A9 ILE 64 H -0.09 0.47 -0.24 -0.55 8.25 7.84 1by1A9 ILE 64 HA -0.03 -0.06 0.43 -0.75 4.18 3.77 1by1A9 ILE 64 HB -0.18 0.20 0.26 -0.04 1.89 2.13 1by1A9 ILE 64 HG12 -0.50 -0.13 0.06 -0.04 1.49 0.88 1by1A9 ILE 64 HG13 -0.21 0.24 0.11 -0.04 1.21 1.31 1by1A9 ILE 64 HG23 -0.34 -0.06 0.02 -0.04 0.93 0.50 1by1A9 ILE 64 HD13 -0.27 -0.04 -0.14 -0.04 0.88 0.40 1by1A9 CYS 65 H -0.07 0.32 -0.77 -0.55 8.50 7.44 1by1A9 CYS 65 HA -0.08 0.00 0.31 -0.75 4.58 4.06 1by1A9 CYS 65 HB2 -0.07 0.04 0.07 -0.04 2.97 2.97 1by1A9 CYS 65 HB3 -0.04 0.07 0.08 -0.04 2.97 3.05 1by1A9 SER 66 H -0.01 0.37 -0.16 -0.55 8.46 8.11 1by1A9 SER 66 HA -0.02 0.06 0.46 -0.75 4.49 4.24 1by1A9 SER 66 HB2 -0.01 0.00 0.09 -0.04 3.95 4.00 1by1A9 SER 66 HB3 0.02 0.18 0.15 -0.04 3.93 4.23 1by1A9 PHE 67 H 0.11 0.30 -0.36 -0.55 8.34 7.84 1by1A9 PHE 67 HA -0.02 -0.00 0.42 -0.75 4.62 4.27 1by1A9 PHE 67 HB2 -0.05 0.06 0.11 -0.04 3.15 3.23 1by1A9 PHE 67 HB3 -0.18 0.14 0.32 -0.04 3.06 3.30 1by1A9 PHE 67 HD2 -0.11 0.03 -0.07 -0.04 7.28 7.09 1by1A9 PHE 67 HE2 0.30 -0.00 -0.03 -0.04 7.38 7.61 1by1A9 PHE 67 HZ 0.34 -0.01 -0.03 -0.04 7.32 7.58 1by1A9 GLN 68 H 0.06 0.65 0.09 -0.55 8.47 8.73 1by1A9 GLN 68 HA -0.02 -0.08 0.24 -0.75 4.36 3.75 1by1A9 GLN 68 HB2 -0.11 -0.12 -0.01 -0.04 2.15 1.88 1by1A9 GLN 68 HB3 -0.34 0.04 0.01 -0.04 2.02 1.69 1by1A9 GLN 68 HG2 -0.12 -0.06 0.05 -0.04 2.40 2.23 1by1A9 GLN 68 HG3 -0.08 0.26 0.09 -0.04 2.39 2.63 1by1A9 GLN 68 HE21 -0.05 0.11 0.06 -0.04 6.97 7.05 1by1A9 GLN 68 HE22 -0.04 -0.08 -0.03 -0.04 7.69 7.51 1by1A9 GLN 69 H -0.04 0.21 -1.02 -0.55 8.47 7.07 1by1A9 GLN 69 HA -0.04 0.03 0.52 -0.75 4.36 4.11 1by1A9 GLN 69 HB2 -0.04 0.20 0.23 -0.04 2.15 2.50 1by1A9 GLN 69 HB3 -0.04 -0.07 0.02 -0.04 2.02 1.90 1by1A9 GLN 69 HG2 -0.04 -0.06 0.01 -0.04 2.40 2.28 1by1A9 GLN 69 HG3 -0.04 0.25 0.05 -0.04 2.39 2.62 1by1A9 GLN 69 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1by1A9 GLN 69 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1by1A9 MET 70 H -0.09 0.72 0.25 -0.55 8.47 8.81 1by1A9 MET 70 HA -0.08 -0.00 0.60 -0.75 4.52 4.28 1by1A9 MET 70 HB2 -0.09 -0.07 0.07 -0.04 2.15 2.01 1by1A9 MET 70 HB3 -0.07 0.04 0.13 -0.04 2.03 2.09 1by1A9 MET 70 HG2 -0.18 0.27 0.36 -0.04 2.63 3.04 1by1A9 MET 70 HG3 -0.21 -0.08 -0.10 -0.04 2.56 2.13 1by1A9 MET 70 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 1by1A9 LEU 71 H -0.23 1.10 0.04 -0.55 8.37 8.74 1by1A9 LEU 71 HA -0.22 -0.02 0.26 -0.75 4.35 3.61 1by1A9 LEU 71 HB2 -0.45 0.11 -0.36 -0.04 1.64 0.90 1by1A9 LEU 71 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.55 1by1A9 LEU 71 HG 0.48 -0.01 -0.11 -0.04 1.64 1.96 1by1A9 LEU 71 HD13 0.42 -0.00 -0.22 -0.04 0.93 1.08 1by1A9 LEU 71 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1by1A9 VAL 72 H -0.05 0.38 -0.27 -0.55 8.24 7.75 1by1A9 VAL 72 HA -0.06 0.06 0.55 -0.75 4.13 3.93 1by1A9 VAL 72 HB -0.03 0.10 0.07 -0.04 2.12 2.22 1by1A9 VAL 72 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.84 1by1A9 VAL 72 HG23 0.03 -0.00 -0.00 -0.04 0.95 0.94 1by1A9 GLN 73 H -0.07 0.37 -0.09 -0.55 8.47 8.14 1by1A9 GLN 73 HA -0.07 -0.02 0.59 -0.75 4.36 4.11 1by1A9 GLN 73 HB2 -0.05 -0.03 0.10 -0.04 2.15 2.14 1by1A9 GLN 73 HB3 -0.05 0.20 0.21 -0.04 2.02 2.34 1by1A9 GLN 73 HG2 -0.07 -0.02 0.17 -0.04 2.40 2.44 1by1A9 GLN 73 HG3 -0.06 -0.03 -0.33 -0.04 2.39 1.93 1by1A9 GLN 73 HE21 -0.05 0.12 -0.29 -0.04 6.97 6.71 1by1A9 GLN 73 HE22 -0.04 -0.03 -0.06 -0.04 7.69 7.52 1by1A9 SER 74 H -0.10 0.62 0.10 -0.55 8.46 8.53 1by1A9 SER 74 HA -0.08 0.02 0.32 -0.75 4.49 3.99 1by1A9 SER 74 HB2 -0.11 -0.05 0.12 -0.04 3.95 3.87 1by1A9 SER 74 HB3 -0.16 0.00 -0.01 -0.04 3.93 3.72 1by1A9 LEU 75 H -0.21 0.26 -0.41 -0.55 8.37 7.46 1by1A9 LEU 75 HA -0.16 0.11 0.70 -0.75 4.35 4.25 1by1A9 LEU 75 HB2 -0.30 -0.09 0.07 -0.04 1.64 1.28 1by1A9 LEU 75 HB3 -0.50 -0.02 0.03 -0.04 1.64 1.10 1by1A9 LEU 75 HG -0.26 0.05 0.03 -0.04 1.64 1.42 1by1A9 LEU 75 HD13 -0.20 -0.03 -0.12 -0.04 0.93 0.54 1by1A9 LEU 75 HD23 -0.96 0.01 0.07 -0.04 0.89 -0.03 1by1A9 GLU 76 H -0.14 0.31 -0.11 -0.55 8.60 8.11 1by1A9 GLU 76 HA -0.09 0.02 0.61 -0.75 4.29 4.08 1by1A9 GLU 76 HB2 -0.08 0.09 0.30 -0.04 2.09 2.36 1by1A9 GLU 76 HB3 -0.07 -0.05 0.04 -0.04 1.99 1.87 1by1A9 GLU 76 HG2 -0.13 -0.09 0.13 -0.04 2.34 2.22 1by1A9 GLU 76 HG3 -0.08 -0.02 0.11 -0.04 2.34 2.31 1by1A9 GLU 77 H -0.07 0.39 0.21 -0.55 8.60 8.58 1by1A9 GLU 77 HA -0.04 0.03 0.36 -0.75 4.29 3.88 1by1A9 GLU 77 HB2 -0.05 0.21 0.09 -0.04 2.09 2.29 1by1A9 GLU 77 HB3 -0.04 0.01 -0.07 -0.04 1.99 1.85 1by1A9 GLU 77 HG2 -0.03 -0.01 0.08 -0.04 2.34 2.34 1by1A9 GLU 77 HG3 -0.04 -0.05 0.06 -0.04 2.34 2.27 1by1A9 CYS 78 H -0.08 0.05 -0.99 -0.55 8.50 6.93 1by1A9 CYS 78 HA -0.05 0.14 0.68 -0.75 4.58 4.59 1by1A9 CYS 78 HB2 -0.07 0.05 0.10 -0.04 2.97 3.01 1by1A9 CYS 78 HB3 -0.06 -0.08 -0.02 -0.04 2.97 2.77 1by1A9 THR 79 H -0.08 0.47 0.02 -0.55 8.28 8.14 1by1A9 THR 79 HA -0.07 -0.12 0.41 -0.75 4.39 3.85 1by1A9 THR 79 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 1by1A9 THR 79 HG23 -0.03 -0.07 0.01 -0.04 1.22 1.09 1by1A9 LYS 80 H -0.09 0.49 -0.05 -0.55 8.42 8.22 1by1A9 LYS 80 HA -0.32 -0.09 0.23 -0.75 4.32 3.38 1by1A9 LYS 80 HB2 -0.05 0.18 0.05 -0.04 1.87 2.01 1by1A9 LYS 80 HB3 0.01 0.13 -0.02 -0.04 1.79 1.87 1by1A9 LYS 80 HG2 0.03 -0.06 -0.02 -0.04 1.46 1.36 1by1A9 LYS 80 HG3 0.18 -0.02 -0.01 -0.04 1.46 1.57 1by1A9 LYS 80 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.54 1by1A9 LYS 80 HD3 -0.07 0.06 0.07 -0.04 1.68 1.70 1by1A9 LYS 80 HE2 -0.11 -0.08 -0.02 -0.04 2.99 2.75 1by1A9 LYS 80 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1by1A9 LEU 81 H -0.10 0.15 -0.45 -0.55 8.37 7.42 1by1A9 LEU 81 HA -0.04 0.04 0.50 -0.75 4.35 4.10 1by1A9 LEU 81 HB2 -0.00 -0.10 0.07 -0.04 1.64 1.56 1by1A9 LEU 81 HB3 -0.02 0.05 0.13 -0.04 1.64 1.76 1by1A9 LEU 81 HG -0.06 0.28 0.06 -0.04 1.64 1.88 1by1A9 LEU 81 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.62 1by1A9 LEU 81 HD23 -0.03 0.02 0.08 -0.04 0.89 0.92 1by1A9 PRO 82 HA -0.14 0.03 0.33 -0.51 4.44 4.16 1by1A9 PRO 82 HB2 -0.01 -0.05 0.14 -0.04 2.28 2.31 1by1A9 PRO 82 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.06 1by1A9 PRO 82 HG2 0.05 -0.04 0.09 -0.04 2.03 2.09 1by1A9 PRO 82 HG3 0.11 0.05 0.11 -0.04 2.03 2.26 1by1A9 PRO 82 HD2 0.05 -0.03 0.22 -0.04 3.68 3.89 1by1A9 PRO 82 HD3 0.10 0.25 0.25 -0.04 3.65 4.22 1by1A9 GLU 83 H -0.15 0.28 0.24 -0.55 8.60 8.41 1by1A9 GLU 83 HA -0.05 0.05 0.58 -0.75 4.29 4.11 1by1A9 GLU 83 HB2 -0.09 0.42 0.24 -0.04 2.09 2.62 1by1A9 GLU 83 HB3 -0.05 -0.16 0.15 -0.04 1.99 1.89 1by1A9 GLU 83 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1by1A9 GLU 83 HG3 -0.02 -0.38 0.08 -0.04 2.34 1.97 1by1A9 ALA 84 H -0.02 0.17 0.21 -0.55 8.40 8.21 1by1A9 ALA 84 HA -0.01 0.15 0.38 -0.75 4.34 4.11 1by1A9 ALA 84 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1by1A9 GLN 85 H -0.00 -0.11 -0.30 -0.55 8.47 7.51 1by1A9 GLN 85 HA 0.03 0.29 0.93 -0.75 4.36 4.85 1by1A9 GLN 85 HB2 0.01 -0.09 0.07 -0.04 2.15 2.09 1by1A9 GLN 85 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 1by1A9 GLN 85 HG2 -0.00 0.11 -0.11 -0.04 2.40 2.36 1by1A9 GLN 85 HG3 -0.00 -0.06 -0.22 -0.04 2.39 2.07 1by1A9 GLN 85 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 1by1A9 GLN 85 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1by1A9 GLN 86 H 0.01 -0.04 -0.01 -0.55 8.47 7.89 1by1A9 GLN 86 HA 0.01 0.04 0.29 -0.75 4.36 3.95 1by1A9 GLN 86 HB2 0.27 0.27 -0.12 -0.04 2.15 2.52 1by1A9 GLN 86 HB3 0.01 -0.03 0.19 -0.04 2.02 2.16 1by1A9 GLN 86 HG2 -0.11 -0.01 0.06 -0.04 2.40 2.30 1by1A9 GLN 86 HG3 -0.04 0.22 -0.27 -0.04 2.39 2.26 1by1A9 GLN 86 HE21 -0.14 0.16 -0.05 -0.04 6.97 6.89 1by1A9 GLN 86 HE22 -0.27 -0.06 -0.03 -0.04 7.69 7.29 1by1A9 ARG 87 H 0.04 0.01 -0.39 -0.55 8.46 7.57 1by1A9 ARG 87 HA 0.08 0.23 0.89 -0.75 4.34 4.79 1by1A9 ARG 87 HB2 0.03 -0.05 0.02 -0.04 1.90 1.86 1by1A9 ARG 87 HB3 0.01 0.20 -0.07 -0.04 1.80 1.90 1by1A9 ARG 87 HG2 0.01 -0.04 0.07 -0.04 1.67 1.67 1by1A9 ARG 87 HG3 0.02 -0.21 0.00 -0.04 1.67 1.44 1by1A9 ARG 87 HD2 -0.01 0.11 -0.02 -0.04 3.22 3.25 1by1A9 ARG 87 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 1by1A9 VAL 88 H 0.09 0.36 0.11 -0.55 8.24 8.26 1by1A9 VAL 88 HA -0.02 0.10 0.41 -0.75 4.13 3.87 1by1A9 VAL 88 HB 0.24 -0.00 -0.04 -0.04 2.12 2.28 1by1A9 VAL 88 HG13 -0.05 -0.02 0.00 -0.04 0.97 0.86 1by1A9 VAL 88 HG23 0.08 0.07 -0.02 -0.04 0.95 1.04 1by1A9 GLY 89 H 0.12 0.15 -0.25 -0.55 8.43 7.90 1by1A9 GLY 89 HA2 0.19 0.06 0.32 -0.51 4.01 4.06 1by1A9 GLY 89 HA3 0.10 0.10 0.24 -0.51 4.01 3.95 1by1A9 GLY 90 H 0.04 0.34 -0.69 -0.55 8.43 7.57 1by1A9 GLY 90 HA2 0.02 0.13 0.50 -0.51 4.01 4.15 1by1A9 GLY 90 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 1by1A9 CYS 91 H -0.01 0.23 -0.05 -0.55 8.50 8.12 1by1A9 CYS 91 HA -0.03 0.19 0.67 -0.75 4.58 4.65 1by1A9 CYS 91 HB2 -0.10 0.01 0.12 -0.04 2.97 2.96 1by1A9 CYS 91 HB3 -0.22 -0.02 -0.00 -0.04 2.97 2.69 1by1A9 PHE 92 H 0.02 0.59 0.16 -0.55 8.34 8.55 1by1A9 PHE 92 HA 0.02 0.05 0.34 -0.75 4.62 4.28 1by1A9 PHE 92 HB2 0.08 0.10 0.01 -0.04 3.15 3.31 1by1A9 PHE 92 HB3 -0.07 0.02 -0.08 -0.04 3.06 2.89 1by1A9 PHE 92 HD2 0.22 -0.05 -0.05 -0.04 7.28 7.37 1by1A9 PHE 92 HE2 0.12 -0.00 -0.03 -0.04 7.38 7.43 1by1A9 PHE 92 HZ -0.34 0.00 -0.03 -0.04 7.32 6.91 1by1A9 LEU 93 H 0.08 0.17 -0.84 -0.55 8.37 7.24 1by1A9 LEU 93 HA -0.05 0.02 0.44 -0.75 4.35 4.01 1by1A9 LEU 93 HB2 0.02 0.22 0.04 -0.04 1.64 1.88 1by1A9 LEU 93 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 1by1A9 LEU 93 HG -0.02 -0.06 0.05 -0.04 1.64 1.57 1by1A9 LEU 93 HD13 -0.01 -0.10 0.00 -0.04 0.93 0.78 1by1A9 LEU 93 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 1by1A9 ASN 94 H 0.02 0.59 -0.37 -0.55 8.53 8.22 1by1A9 ASN 94 HA 0.01 0.07 0.52 -0.75 4.76 4.60 1by1A9 ASN 94 HB2 -0.01 0.07 0.22 -0.04 2.88 3.12 1by1A9 ASN 94 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.74 1by1A9 ASN 94 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1by1A9 ASN 94 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1by1A9 LEU 95 H 0.05 0.29 -0.35 -0.55 8.37 7.81 1by1A9 LEU 95 HA 0.06 0.11 0.63 -0.75 4.35 4.39 1by1A9 LEU 95 HB2 0.09 0.05 0.07 -0.04 1.64 1.81 1by1A9 LEU 95 HB3 0.16 -0.02 -0.02 -0.04 1.64 1.72 1by1A9 LEU 95 HG -0.05 0.04 -0.05 -0.04 1.64 1.54 1by1A9 LEU 95 HD13 -0.25 0.00 -0.11 -0.04 0.93 0.53 1by1A9 LEU 95 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.77 1by1A9 MET 96 H 0.02 0.23 -0.40 -0.55 8.47 7.78 1by1A9 MET 96 HA 0.03 -0.03 0.36 -0.75 4.52 4.12 1by1A9 MET 96 HB2 -0.05 0.14 0.20 -0.04 2.15 2.40 1by1A9 MET 96 HB3 -0.01 0.03 -0.02 -0.04 2.03 1.99 1by1A9 MET 96 HG2 -0.06 -0.07 0.01 -0.04 2.63 2.47 1by1A9 MET 96 HG3 -0.25 -0.01 -0.02 -0.04 2.56 2.25 1by1A9 MET 96 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.99 1by1A9 PRO 97 HA 0.03 0.05 0.31 -0.51 4.44 4.32 1by1A9 PRO 97 HB2 0.04 -0.00 0.03 -0.04 2.28 2.31 1by1A9 PRO 97 HB3 0.03 0.02 0.05 -0.04 2.02 2.07 1by1A9 PRO 97 HG2 0.02 0.14 0.07 -0.04 2.03 2.22 1by1A9 PRO 97 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1by1A9 PRO 97 HD2 0.03 0.09 -0.65 -0.04 3.68 3.10 1by1A9 PRO 97 HD3 0.01 0.27 0.10 -0.04 3.65 3.99 1by1A9 GLN 98 H 0.09 0.22 -0.29 -0.55 8.47 7.94 1by1A9 GLN 98 HA 0.08 0.11 0.63 -0.75 4.36 4.42 1by1A9 GLN 98 HB2 0.17 0.04 0.05 -0.04 2.15 2.37 1by1A9 GLN 98 HB3 0.10 0.01 0.06 -0.04 2.02 2.15 1by1A9 GLN 98 HG2 0.06 -0.03 -0.03 -0.04 2.40 2.36 1by1A9 GLN 98 HG3 0.08 0.07 0.07 -0.04 2.39 2.57 1by1A9 GLN 98 HE21 0.04 0.05 0.01 -0.04 6.97 7.02 1by1A9 GLN 98 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.67 1by1A9 MET 99 H 0.20 0.70 0.06 -0.55 8.47 8.88 1by1A9 MET 99 HA 0.24 -0.02 0.41 -0.75 4.52 4.40 1by1A9 MET 99 HB2 0.49 0.03 0.07 -0.04 2.15 2.70 1by1A9 MET 99 HB3 0.22 0.03 0.13 -0.04 2.03 2.37 1by1A9 MET 99 HG2 0.31 0.01 -0.16 -0.04 2.63 2.74 1by1A9 MET 99 HG3 0.33 -0.06 0.04 -0.04 2.56 2.83 1by1A9 MET 99 HE3 0.11 0.01 -0.11 -0.04 2.10 2.07 1by1A9 LYS 100 H 0.12 0.95 -0.13 -0.55 8.42 8.81 1by1A9 LYS 100 HA 0.10 -0.04 0.41 -0.75 4.32 4.04 1by1A9 LYS 100 HB2 0.05 0.15 0.06 -0.04 1.87 2.10 1by1A9 LYS 100 HB3 0.05 0.08 -0.00 -0.04 1.79 1.88 1by1A9 LYS 100 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1by1A9 LYS 100 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 1by1A9 LYS 100 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1by1A9 LYS 100 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1by1A9 LYS 100 HE2 0.02 0.07 -0.04 -0.04 2.99 2.99 1by1A9 LYS 100 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1by1A9 THR 101 H 0.09 0.31 -0.34 -0.55 8.28 7.79 1by1A9 THR 101 HA 0.06 0.00 0.52 -0.75 4.39 4.23 1by1A9 THR 101 HB 0.07 0.10 0.16 -0.04 4.32 4.61 1by1A9 THR 101 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 1by1A9 LEU 102 H 0.12 0.65 0.03 -0.55 8.37 8.62 1by1A9 LEU 102 HA 0.10 0.09 0.43 -0.75 4.35 4.22 1by1A9 LEU 102 HB2 0.10 -0.04 0.12 -0.04 1.64 1.78 1by1A9 LEU 102 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 1by1A9 LEU 102 HG 0.10 0.12 -0.08 -0.04 1.64 1.75 1by1A9 LEU 102 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1by1A9 LEU 102 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1by1A9 TYR 103 H 0.26 0.91 0.02 -0.55 8.29 8.93 1by1A9 TYR 103 HA 0.24 0.01 0.46 -0.75 4.56 4.52 1by1A9 TYR 103 HB2 0.04 0.02 0.12 -0.04 3.06 3.19 1by1A9 TYR 103 HB3 -0.06 -0.02 0.14 -0.04 2.98 2.99 1by1A9 TYR 103 HD2 -0.18 -0.00 0.05 -0.04 7.15 6.98 1by1A9 TYR 103 HE2 -0.37 -0.01 -0.01 -0.04 6.85 6.41 1by1A9 LEU 104 H 0.09 0.46 0.00 -0.55 8.37 8.38 1by1A9 LEU 104 HA -0.15 -0.00 0.42 -0.75 4.35 3.87 1by1A9 LEU 104 HB2 0.02 0.16 0.29 -0.04 1.64 2.07 1by1A9 LEU 104 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 1by1A9 LEU 104 HG -0.05 0.08 0.21 -0.04 1.64 1.83 1by1A9 LEU 104 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1by1A9 LEU 104 HD23 -0.19 -0.02 0.06 -0.04 0.89 0.70 1by1A9 THR 105 H 0.08 0.35 -0.01 -0.55 8.28 8.15 1by1A9 THR 105 HA 0.07 -0.06 0.34 -0.75 4.39 3.98 1by1A9 THR 105 HB 0.13 0.13 0.10 -0.04 4.32 4.63 1by1A9 THR 105 HG23 0.10 -0.01 0.10 -0.04 1.22 1.36 1by1A9 TYR 106 H 0.28 0.25 -0.77 -0.55 8.29 7.50 1by1A9 TYR 106 HA 0.17 0.06 0.51 -0.75 4.56 4.54 1by1A9 TYR 106 HB2 0.18 0.18 0.22 -0.04 3.06 3.60 1by1A9 TYR 106 HB3 0.28 0.17 0.29 -0.04 2.98 3.67 1by1A9 TYR 106 HD2 0.30 0.02 0.06 -0.04 7.15 7.50 1by1A9 TYR 106 HE2 0.17 -0.07 -0.02 -0.04 6.85 6.90 1by1A9 CYS 107 H 0.12 0.57 0.18 -0.55 8.50 8.82 1by1A9 CYS 107 HA -0.27 -0.03 0.44 -0.75 4.58 3.97 1by1A9 CYS 107 HB2 -0.18 -0.03 0.11 -0.04 2.97 2.83 1by1A9 CYS 107 HB3 -0.15 0.00 0.20 -0.04 2.97 2.99 1by1A9 ALA 108 H 0.01 0.46 -0.25 -0.55 8.40 8.08 1by1A9 ALA 108 HA -0.01 0.07 0.48 -0.75 4.34 4.13 1by1A9 ALA 108 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1by1A9 ASN 109 H 0.10 0.45 -0.28 -0.55 8.53 8.25 1by1A9 ASN 109 HA 0.06 0.01 0.68 -0.75 4.76 4.75 1by1A9 ASN 109 HB2 0.19 0.33 0.21 -0.04 2.88 3.57 1by1A9 ASN 109 HB3 0.34 0.04 0.12 -0.04 2.79 3.24 1by1A9 ASN 109 HD21 0.13 0.16 -0.10 -0.04 7.03 7.18 1by1A9 ASN 109 HD22 0.11 -0.15 -0.09 -0.04 7.74 7.57 1by1A9 HIS 110 H 0.10 0.42 -0.26 -0.55 8.41 8.13 1by1A9 HIS 110 HA -0.01 -0.07 0.37 -0.75 4.63 4.17 1by1A9 HIS 110 HB2 -0.13 0.43 0.25 -0.04 3.26 3.76 1by1A9 HIS 110 HB3 -0.06 -0.04 0.01 -0.04 3.20 3.06 1by1A9 HIS 110 HD2 -0.98 0.07 -0.07 -0.04 6.97 5.94 1by1A9 HIS 110 HE1 -0.00 0.00 0.02 -0.04 7.75 7.73 1by1A9 PRO 111 HA 0.02 0.02 0.35 -0.51 4.44 4.32 1by1A9 PRO 111 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.28 1by1A9 PRO 111 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1by1A9 PRO 111 HG2 0.01 0.15 0.08 -0.04 2.03 2.23 1by1A9 PRO 111 HG3 0.02 0.00 0.07 -0.04 2.03 2.08 1by1A9 PRO 111 HD2 0.04 0.22 -0.55 -0.04 3.68 3.35 1by1A9 PRO 111 HD3 0.08 0.20 0.06 -0.04 3.65 3.95 1by1A9 SER 112 H -0.04 0.34 -0.19 -0.55 8.46 8.02 1by1A9 SER 112 HA -0.09 0.04 0.51 -0.75 4.49 4.20 1by1A9 SER 112 HB2 -0.09 0.09 0.15 -0.04 3.95 4.06 1by1A9 SER 112 HB3 -0.31 -0.02 -0.01 -0.04 3.93 3.55 1by1A9 ALA 113 H -0.10 0.61 -0.21 -0.55 8.40 8.15 1by1A9 ALA 113 HA -0.28 -0.08 0.35 -0.75 4.34 3.57 1by1A9 ALA 113 HB3 0.10 0.01 0.12 -0.04 1.41 1.59 1by1A9 VAL 114 H -0.03 0.47 -0.04 -0.55 8.24 8.09 1by1A9 VAL 114 HA 0.02 -0.05 0.36 -0.75 4.13 3.70 1by1A9 VAL 114 HB -0.00 0.11 -0.00 -0.04 2.12 2.19 1by1A9 VAL 114 HG13 0.01 -0.03 0.08 -0.04 0.97 1.00 1by1A9 VAL 114 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1by1A9 ASN 115 H -0.05 0.26 -0.85 -0.55 8.53 7.35 1by1A9 ASN 115 HA -0.00 0.04 0.48 -0.75 4.76 4.51 1by1A9 ASN 115 HB2 -0.06 0.09 0.21 -0.04 2.88 3.09 1by1A9 ASN 115 HB3 -0.04 -0.04 0.08 -0.04 2.79 2.74 1by1A9 ASN 115 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.94 1by1A9 ASN 115 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.67 1by1A9 VAL 116 H -0.09 0.64 0.16 -0.55 8.24 8.40 1by1A9 VAL 116 HA 0.19 0.02 0.33 -0.75 4.13 3.91 1by1A9 VAL 116 HB 0.15 0.06 0.14 -0.04 2.12 2.43 1by1A9 VAL 116 HG13 0.17 -0.03 -0.06 -0.04 0.97 1.02 1by1A9 VAL 116 HG23 -0.41 -0.01 0.04 -0.04 0.95 0.53 1by1A9 LEU 117 H 0.11 0.48 -0.23 -0.55 8.37 8.17 1by1A9 LEU 117 HA 0.14 0.02 0.34 -0.75 4.35 4.10 1by1A9 LEU 117 HB2 0.07 0.05 0.12 -0.04 1.64 1.83 1by1A9 LEU 117 HB3 0.06 -0.06 -0.03 -0.04 1.64 1.57 1by1A9 LEU 117 HG 0.13 0.13 -0.03 -0.04 1.64 1.83 1by1A9 LEU 117 HD13 0.08 0.02 0.02 -0.04 0.93 1.01 1by1A9 LEU 117 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.95 1by1A9 THR 118 H 0.04 0.44 0.02 -0.55 8.28 8.23 1by1A9 THR 118 HA 0.02 -0.05 0.40 -0.75 4.39 4.01 1by1A9 THR 118 HB 0.01 0.16 0.20 -0.04 4.32 4.65 1by1A9 THR 118 HG23 0.00 -0.02 0.04 -0.04 1.22 1.20 1by1A9 GLU 119 H 0.05 0.44 -0.77 -0.55 8.60 7.78 1by1A9 GLU 119 HA -0.04 0.07 0.69 -0.75 4.29 4.25 1by1A9 GLU 119 HB2 0.06 0.08 0.03 -0.04 2.09 2.22 1by1A9 GLU 119 HB3 -0.09 -0.11 0.05 -0.04 1.99 1.79 1by1A9 GLU 119 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.19 1by1A9 GLU 119 HG3 0.00 -0.12 -0.14 -0.04 2.34 2.04 1by1A9 HIS 120 H 0.14 0.45 -0.00 -0.55 8.41 8.45 1by1A9 HIS 120 HA 0.04 0.11 1.00 -0.75 4.63 5.02 1by1A9 HIS 120 HB2 0.07 0.23 0.19 -0.04 3.26 3.71 1by1A9 HIS 120 HB3 0.08 -0.36 0.30 -0.04 3.20 3.18 1by1A9 HIS 120 HD2 0.05 0.11 0.08 -0.04 6.97 7.16 1by1A9 HIS 120 HE1 0.05 0.03 -0.02 -0.04 7.75 7.76 1by1A9 SER 121 H 0.03 0.33 -0.33 -0.55 8.46 7.95 1by1A9 SER 121 HA 0.02 -0.04 0.37 -0.75 4.49 4.09 1by1A9 SER 121 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.99 1by1A9 SER 121 HB3 -0.01 -0.01 0.00 -0.04 3.93 3.87 1by1A9 GLU 122 H 0.00 0.19 -0.11 -0.55 8.60 8.14 1by1A9 GLU 122 HA -0.01 0.16 0.58 -0.75 4.29 4.27 1by1A9 GLU 122 HB2 -0.00 0.03 -0.00 -0.04 2.09 2.08 1by1A9 GLU 122 HB3 -0.00 0.06 0.04 -0.04 1.99 2.05 1by1A9 GLU 122 HG2 -0.01 -0.11 -0.05 -0.04 2.34 2.13 1by1A9 GLU 122 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 1by1A9 GLU 123 H 0.04 0.04 -0.25 -0.55 8.60 7.88 1by1A9 GLU 123 HA 0.09 0.16 0.54 -0.75 4.29 4.33 1by1A9 GLU 123 HB2 0.20 -0.08 0.25 -0.04 2.09 2.42 1by1A9 GLU 123 HB3 0.25 0.05 0.04 -0.04 1.99 2.29 1by1A9 GLU 123 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 1by1A9 GLU 123 HG3 -0.04 -0.03 0.10 -0.04 2.34 2.33 1by1A9 LEU 124 H 0.23 0.37 0.15 -0.55 8.37 8.58 1by1A9 LEU 124 HA 0.42 0.06 0.46 -0.75 4.35 4.54 1by1A9 LEU 124 HB2 0.15 0.28 0.17 -0.04 1.64 2.19 1by1A9 LEU 124 HB3 0.14 -0.03 0.02 -0.04 1.64 1.72 1by1A9 LEU 124 HG 0.03 -0.02 0.07 -0.04 1.64 1.68 1by1A9 LEU 124 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 1by1A9 LEU 124 HD23 0.26 -0.01 0.03 -0.04 0.89 1.12 1by1A9 GLY 125 H 0.01 0.26 -0.53 -0.55 8.43 7.63 1by1A9 GLY 125 HA2 -0.26 0.02 0.44 -0.51 4.01 3.70 1by1A9 GLY 125 HA3 -0.10 0.20 0.33 -0.51 4.01 3.93 1by1A9 GLU 126 H 0.01 0.21 -0.61 -0.55 8.60 7.67 1by1A9 GLU 126 HA -0.01 0.00 0.43 -0.75 4.29 3.96 1by1A9 GLU 126 HB2 0.07 0.19 0.38 -0.04 2.09 2.69 1by1A9 GLU 126 HB3 0.07 -0.06 0.01 -0.04 1.99 1.97 1by1A9 GLU 126 HG2 0.01 -0.08 0.12 -0.04 2.34 2.35 1by1A9 GLU 126 HG3 0.03 -0.01 0.08 -0.04 2.34 2.40 1by1A9 PHE 127 H 0.10 0.24 -0.35 -0.55 8.34 7.78 1by1A9 PHE 127 HA 0.02 0.11 0.59 -0.75 4.62 4.59 1by1A9 PHE 127 HB2 0.03 -0.00 0.02 -0.04 3.15 3.16 1by1A9 PHE 127 HB3 0.03 0.01 0.08 -0.04 3.06 3.14 1by1A9 PHE 127 HD2 0.04 -0.02 -0.13 -0.04 7.28 7.13 1by1A9 PHE 127 HE2 0.07 -0.01 0.03 -0.04 7.38 7.43 1by1A9 PHE 127 HZ 0.12 -0.06 0.04 -0.04 7.32 7.38 1by1A9 MET 128 H -0.96 0.33 -0.09 -0.55 8.47 7.21 1by1A9 MET 128 HA -0.42 0.08 0.34 -0.75 4.52 3.77 1by1A9 MET 128 HB2 -0.84 -0.03 0.07 -0.04 2.15 1.31 1by1A9 MET 128 HB3 -0.49 -0.04 0.06 -0.04 2.03 1.51 1by1A9 MET 128 HG2 -0.30 0.02 -0.26 -0.04 2.63 2.04 1by1A9 MET 128 HG3 -0.22 0.03 0.08 -0.04 2.56 2.40 1by1A9 MET 128 HE3 -0.50 -0.04 -0.06 -0.04 2.10 1.46 1by1A9 GLU 129 H -0.15 0.23 -0.77 -0.55 8.60 7.36 1by1A9 GLU 129 HA -0.07 -0.01 0.33 -0.75 4.29 3.78 1by1A9 GLU 129 HB2 -0.02 0.34 0.14 -0.04 2.09 2.50 1by1A9 GLU 129 HB3 -0.02 -0.18 0.14 -0.04 1.99 1.89 1by1A9 GLU 129 HG2 -0.05 -0.06 0.05 -0.04 2.34 2.24 1by1A9 GLU 129 HG3 -0.07 0.27 0.07 -0.04 2.34 2.57 1by1A9 THR 130 H 0.01 0.19 0.04 -0.55 8.28 7.97 1by1A9 THR 130 HA 0.03 -0.03 0.31 -0.75 4.39 3.94 1by1A9 THR 130 HB 0.06 0.04 -0.03 -0.04 4.32 4.35 1by1A9 THR 130 HG23 0.04 0.05 -0.31 -0.04 1.22 0.95 1by1A9 LYS 131 H -0.00 -0.09 -0.63 -0.55 8.42 7.14 1by1A9 LYS 131 HA -0.01 -0.05 0.30 -0.75 4.32 3.81 1by1A9 LYS 131 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 1by1A9 LYS 131 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 1by1A9 LYS 131 HG2 0.01 -0.18 -0.56 -0.04 1.46 0.68 1by1A9 LYS 131 HG3 0.01 0.28 -0.15 -0.04 1.46 1.56 1by1A9 LYS 131 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1by1A9 LYS 131 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1by1A9 LYS 131 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1by1A9 LYS 131 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1by1A9 GLY 132 H -0.01 0.06 0.09 -0.55 8.43 8.02 1by1A9 GLY 132 HA2 0.00 -0.06 0.37 -0.51 4.01 3.81 1by1A9 GLY 132 HA3 0.01 0.13 0.45 -0.51 4.01 4.10 1by1A9 ALA 133 H -0.02 0.33 0.23 -0.55 8.40 8.40 1by1A9 ALA 133 HA 0.01 0.01 0.42 -0.75 4.34 4.03 1by1A9 ALA 133 HB3 -0.09 0.00 0.07 -0.04 1.41 1.36 1by1A9 SER 134 H -0.04 0.03 0.08 -0.55 8.46 7.99 1by1A9 SER 134 HA -0.02 0.11 0.33 -0.75 4.49 4.15 1by1A9 SER 134 HB2 -0.08 0.03 0.01 -0.04 3.95 3.87 1by1A9 SER 134 HB3 -0.03 -0.17 0.18 -0.04 3.93 3.88 1by1A9 SER 135 H -0.03 0.07 0.13 -0.55 8.46 8.09 1by1A9 SER 135 HA -0.04 0.25 0.76 -0.75 4.49 4.70 1by1A9 SER 135 HB2 -0.02 0.03 0.03 -0.04 3.95 3.95 1by1A9 SER 135 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.93 1by1A9 PRO 136 HA -0.04 0.14 0.39 -0.51 4.44 4.42 1by1A9 PRO 136 HB2 -0.04 -0.08 0.08 -0.04 2.28 2.20 1by1A9 PRO 136 HB3 -0.03 0.06 0.03 -0.04 2.02 2.04 1by1A9 PRO 136 HG2 -0.07 0.03 -0.06 -0.04 2.03 1.90 1by1A9 PRO 136 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 1by1A9 PRO 136 HD2 -0.07 0.08 0.00 -0.04 3.68 3.65 1by1A9 PRO 136 HD3 -0.03 0.07 0.18 -0.04 3.65 3.82 1by1A9 GLY 137 H -0.09 0.48 -0.75 -0.55 8.43 7.53 1by1A9 GLY 137 HA2 -0.15 0.16 0.18 -0.51 4.01 3.69 1by1A9 GLY 137 HA3 -0.11 -0.03 0.33 -0.51 4.01 3.69 1by1A9 ILE 138 H -0.14 0.19 0.18 -0.55 8.25 7.94 1by1A9 ILE 138 HA -0.49 0.22 0.71 -0.75 4.18 3.88 1by1A9 ILE 138 HB -0.27 0.11 -0.32 -0.04 1.89 1.37 1by1A9 ILE 138 HG12 0.08 -0.05 -0.03 -0.04 1.49 1.44 1by1A9 ILE 138 HG13 -0.03 -0.03 0.15 -0.04 1.21 1.26 1by1A9 ILE 138 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1by1A9 ILE 138 HD13 0.06 0.06 -0.02 -0.04 0.88 0.94 1by1A9 LEU 139 H -0.08 0.23 -0.03 -0.55 8.37 7.94 1by1A9 LEU 139 HA 0.02 0.03 0.42 -0.75 4.35 4.06 1by1A9 LEU 139 HB2 -0.01 0.10 -0.06 -0.04 1.64 1.62 1by1A9 LEU 139 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 1by1A9 LEU 139 HG -0.00 0.03 -0.06 -0.04 1.64 1.57 1by1A9 LEU 139 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.77 1by1A9 LEU 139 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.73 1by1A9 VAL 140 H -0.11 0.26 -0.73 -0.55 8.24 7.10 1by1A9 VAL 140 HA -0.00 0.02 0.20 -0.75 4.13 3.59 1by1A9 VAL 140 HB 0.09 -0.01 -0.12 -0.04 2.12 2.05 1by1A9 VAL 140 HG13 0.07 -0.01 -0.06 -0.04 0.97 0.94 1by1A9 VAL 140 HG23 -0.24 0.05 -0.11 -0.04 0.95 0.60 1by1A9 LEU 141 H 0.08 0.24 -0.60 -0.55 8.37 7.55 1by1A9 LEU 141 HA 0.09 -0.00 0.31 -0.75 4.35 3.99 1by1A9 LEU 141 HB2 0.12 0.07 0.06 -0.04 1.64 1.85 1by1A9 LEU 141 HB3 0.08 -0.05 0.04 -0.04 1.64 1.66 1by1A9 LEU 141 HG 0.03 0.01 -0.06 -0.04 1.64 1.59 1by1A9 LEU 141 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1by1A9 LEU 141 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1by1A9 THR 142 H 0.06 0.21 -0.09 -0.55 8.28 7.90 1by1A9 THR 142 HA 0.05 0.04 0.23 -0.75 4.39 3.97 1by1A9 THR 142 HB 0.03 0.04 0.17 -0.04 4.32 4.51 1by1A9 THR 142 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1by1A9 THR 143 H 0.03 0.13 -0.02 -0.55 8.28 7.88 1by1A9 THR 143 HA 0.04 0.03 0.33 -0.75 4.39 4.04 1by1A9 THR 143 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 1by1A9 THR 143 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 1by1A9 GLY 144 H 0.04 0.22 -0.80 -0.55 8.43 7.35 1by1A9 GLY 144 HA2 0.04 0.00 0.51 -0.51 4.01 4.05 1by1A9 GLY 144 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 1by1A9 LEU 145 H 0.05 0.68 0.24 -0.55 8.37 8.80 1by1A9 LEU 145 HA 0.04 0.09 0.60 -0.75 4.35 4.32 1by1A9 LEU 145 HB2 0.03 0.03 0.13 -0.04 1.64 1.79 1by1A9 LEU 145 HB3 0.00 -0.06 0.17 -0.04 1.64 1.71 1by1A9 LEU 145 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 1by1A9 LEU 145 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.83 1by1A9 LEU 145 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.77 1by1A9 SER 146 H 0.06 0.33 -0.84 -0.55 8.46 7.46 1by1A9 SER 146 HA 0.15 0.02 0.42 -0.75 4.49 4.33 1by1A9 SER 146 HB2 0.08 0.04 -0.04 -0.04 3.95 3.98 1by1A9 SER 146 HB3 0.06 0.10 -0.01 -0.04 3.93 4.03 1by1A9 LYS 147 H 0.05 0.11 -0.70 -0.55 8.42 7.33 1by1A9 LYS 147 HA 0.06 0.12 0.68 -0.75 4.32 4.42 1by1A9 LYS 147 HB2 0.01 -0.11 0.12 -0.04 1.87 1.85 1by1A9 LYS 147 HB3 0.04 0.10 -0.12 -0.04 1.79 1.76 1by1A9 LYS 147 HG2 0.02 0.05 -0.03 -0.04 1.46 1.47 1by1A9 LYS 147 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 1by1A9 LYS 147 HD2 -0.01 -0.01 0.12 -0.04 1.69 1.75 1by1A9 LYS 147 HD3 -0.00 -0.07 0.06 -0.04 1.68 1.62 1by1A9 LYS 147 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1by1A9 LYS 147 HE3 0.01 0.06 0.05 -0.04 2.99 3.08 1by1A9 PRO 148 HA -0.21 0.17 0.60 -0.51 4.44 4.49 1by1A9 PRO 148 HB2 -0.44 0.01 0.01 -0.04 2.28 1.81 1by1A9 PRO 148 HB3 -0.08 0.07 0.10 -0.04 2.02 2.08 1by1A9 PRO 148 HG2 0.04 -0.04 0.08 -0.04 2.03 2.08 1by1A9 PRO 148 HG3 0.12 0.16 0.07 -0.04 2.03 2.34 1by1A9 PRO 148 HD2 0.16 0.06 0.06 -0.04 3.68 3.92 1by1A9 PRO 148 HD3 0.14 0.42 -0.14 -0.04 3.65 4.02 1by1A9 PHE 149 H -0.01 0.26 0.03 -0.55 8.34 8.07 1by1A9 PHE 149 HA -0.43 0.17 0.71 -0.75 4.62 4.32 1by1A9 PHE 149 HB2 -0.15 0.07 0.08 -0.04 3.15 3.11 1by1A9 PHE 149 HB3 -0.27 -0.01 0.16 -0.04 3.06 2.89 1by1A9 PHE 149 HD2 -0.33 -0.01 0.03 -0.04 7.28 6.94 1by1A9 PHE 149 HE2 -0.24 0.04 -0.01 -0.04 7.38 7.13 1by1A9 PHE 149 HZ -0.39 0.02 -0.03 -0.04 7.32 6.89 1by1A9 MET 150 H -0.09 0.21 -0.64 -0.55 8.47 7.40 1by1A9 MET 150 HA -0.01 0.11 0.37 -0.75 4.52 4.24 1by1A9 MET 150 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 1by1A9 MET 150 HB3 -0.04 0.11 -0.06 -0.04 2.03 2.00 1by1A9 MET 150 HG2 -0.01 0.02 -0.04 -0.04 2.63 2.57 1by1A9 MET 150 HG3 -0.00 -0.05 0.13 -0.04 2.56 2.59 1by1A9 MET 150 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1by1A9 ARG 151 H -0.14 0.20 -0.53 -0.55 8.46 7.44 1by1A9 ARG 151 HA 0.00 0.13 0.42 -0.75 4.34 4.14 1by1A9 ARG 151 HB2 -0.14 0.13 0.04 -0.04 1.90 1.89 1by1A9 ARG 151 HB3 0.12 -0.04 -0.06 -0.04 1.80 1.78 1by1A9 ARG 151 HG2 0.03 0.04 -0.10 -0.04 1.67 1.60 1by1A9 ARG 151 HG3 0.03 -0.09 -0.06 -0.04 1.67 1.52 1by1A9 ARG 151 HD2 0.00 0.13 -0.02 -0.04 3.22 3.29 1by1A9 ARG 151 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 1by1A9 LEU 152 H -0.08 0.46 -0.44 -0.55 8.37 7.77 1by1A9 LEU 152 HA -0.21 -0.03 0.33 -0.75 4.35 3.69 1by1A9 LEU 152 HB2 -0.13 0.37 0.18 -0.04 1.64 2.01 1by1A9 LEU 152 HB3 -0.13 0.02 -0.06 -0.04 1.64 1.43 1by1A9 LEU 152 HG -0.52 -0.06 0.07 -0.04 1.64 1.09 1by1A9 LEU 152 HD13 -1.05 -0.01 0.03 -0.04 0.93 -0.14 1by1A9 LEU 152 HD23 -0.17 0.03 0.03 -0.04 0.89 0.74 1by1A9 ASP 153 H -0.01 0.29 -0.70 -0.55 8.40 7.43 1by1A9 ASP 153 HA -0.01 0.07 0.38 -0.75 4.63 4.31 1by1A9 ASP 153 HB2 0.00 0.07 0.05 -0.04 2.71 2.80 1by1A9 ASP 153 HB3 0.01 -0.02 0.04 -0.04 2.70 2.68 1by1A9 LYS 154 H 0.05 0.49 -0.21 -0.55 8.42 8.20 1by1A9 LYS 154 HA 0.02 0.18 0.84 -0.75 4.32 4.61 1by1A9 LYS 154 HB2 0.01 0.03 0.00 -0.04 1.87 1.87 1by1A9 LYS 154 HB3 0.01 -0.03 0.07 -0.04 1.79 1.79 1by1A9 LYS 154 HG2 0.02 0.00 0.00 -0.04 1.46 1.45 1by1A9 LYS 154 HG3 0.01 0.00 0.01 -0.04 1.46 1.45 1by1A9 LYS 154 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1by1A9 LYS 154 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 1by1A9 LYS 154 HE2 0.02 0.19 -0.54 -0.04 2.99 2.62 1by1A9 LYS 154 HE3 0.01 -0.02 -0.18 -0.04 2.99 2.76 1by1A9 TYR 155 H 0.16 0.23 -0.06 -0.55 8.29 8.06 1by1A9 TYR 155 HA -0.05 -0.00 0.34 -0.75 4.56 4.09 1by1A9 TYR 155 HB2 -0.29 0.16 0.20 -0.04 3.06 3.10 1by1A9 TYR 155 HB3 -0.42 -0.00 0.01 -0.04 2.98 2.52 1by1A9 TYR 155 HD2 -0.55 0.03 -0.15 -0.04 7.15 6.44 1by1A9 TYR 155 HE2 -0.48 -0.00 -0.06 -0.04 6.85 6.27 1by1A9 PRO 156 HA 0.10 -0.01 0.33 -0.51 4.44 4.34 1by1A9 PRO 156 HB2 0.05 0.03 -0.10 -0.04 2.28 2.22 1by1A9 PRO 156 HB3 0.05 0.00 0.07 -0.04 2.02 2.11 1by1A9 PRO 156 HG2 0.03 0.13 -0.16 -0.04 2.03 1.98 1by1A9 PRO 156 HG3 0.00 0.07 -0.00 -0.04 2.03 2.06 1by1A9 PRO 156 HD2 0.04 0.19 -0.22 -0.04 3.68 3.65 1by1A9 PRO 156 HD3 -0.04 0.10 0.09 -0.04 3.65 3.76 1by1A9 THR 157 H 0.05 0.56 -0.76 -0.55 8.28 7.58 1by1A9 THR 157 HA 0.06 -0.00 0.47 -0.75 4.39 4.16 1by1A9 THR 157 HB 0.01 0.12 0.17 -0.04 4.32 4.59 1by1A9 THR 157 HG23 0.02 -0.03 0.02 -0.04 1.22 1.19 1by1A9 LEU 158 H 0.04 0.54 0.06 -0.55 8.37 8.46 1by1A9 LEU 158 HA 0.04 0.04 0.49 -0.75 4.35 4.17 1by1A9 LEU 158 HB2 0.07 0.14 0.13 -0.04 1.64 1.94 1by1A9 LEU 158 HB3 0.08 -0.03 0.01 -0.04 1.64 1.65 1by1A9 LEU 158 HG -0.03 0.02 -0.03 -0.04 1.64 1.56 1by1A9 LEU 158 HD13 -0.04 0.01 -0.00 -0.04 0.93 0.86 1by1A9 LEU 158 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.67 1by1A9 LEU 159 H 0.12 0.29 -0.37 -0.55 8.37 7.87 1by1A9 LEU 159 HA 0.18 -0.03 0.46 -0.75 4.35 4.20 1by1A9 LEU 159 HB2 0.14 0.14 0.08 -0.04 1.64 1.96 1by1A9 LEU 159 HB3 0.18 -0.06 0.01 -0.04 1.64 1.73 1by1A9 LEU 159 HG 0.17 0.13 -0.17 -0.04 1.64 1.72 1by1A9 LEU 159 HD13 0.30 -0.01 -0.15 -0.04 0.93 1.03 1by1A9 LEU 159 HD23 0.38 -0.04 -0.16 -0.04 0.89 1.04 1by1A9 LYS 160 H 0.10 0.50 -0.10 -0.55 8.42 8.36 1by1A9 LYS 160 HA 0.10 0.11 0.73 -0.75 4.32 4.51 1by1A9 LYS 160 HB2 0.08 0.22 0.21 -0.04 1.87 2.34 1by1A9 LYS 160 HB3 0.08 0.01 -0.02 -0.04 1.79 1.82 1by1A9 LYS 160 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 1by1A9 LYS 160 HG3 0.08 -0.04 -0.02 -0.04 1.46 1.44 1by1A9 LYS 160 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.65 1by1A9 LYS 160 HD3 0.06 0.07 -0.00 -0.04 1.68 1.77 1by1A9 LYS 160 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 1by1A9 LYS 160 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1by1A9 GLU 161 H 0.09 0.52 0.20 -0.55 8.60 8.86 1by1A9 GLU 161 HA 0.13 0.02 0.42 -0.75 4.29 4.11 1by1A9 GLU 161 HB2 0.05 0.12 0.11 -0.04 2.09 2.33 1by1A9 GLU 161 HB3 0.13 -0.06 0.09 -0.04 1.99 2.10 1by1A9 GLU 161 HG2 0.09 0.12 0.24 -0.04 2.34 2.75 1by1A9 GLU 161 HG3 0.15 -0.03 0.07 -0.04 2.34 2.49 1by1A9 LEU 162 H 0.12 0.18 -0.50 -0.55 8.37 7.62 1by1A9 LEU 162 HA 0.21 0.07 0.63 -0.75 4.35 4.51 1by1A9 LEU 162 HB2 0.12 -0.04 0.20 -0.04 1.64 1.87 1by1A9 LEU 162 HB3 0.15 0.05 0.12 -0.04 1.64 1.91 1by1A9 LEU 162 HG 0.35 -0.02 0.14 -0.04 1.64 2.07 1by1A9 LEU 162 HD13 0.12 -0.02 0.04 -0.04 0.93 1.02 1by1A9 LEU 162 HD23 0.15 0.01 0.00 -0.04 0.89 1.02 1by1A9 GLU 163 H 0.15 0.14 -0.31 -0.55 8.60 8.04 1by1A9 GLU 163 HA 0.15 0.17 0.45 -0.75 4.29 4.31 1by1A9 GLU 163 HB2 0.12 0.25 0.28 -0.04 2.09 2.70 1by1A9 GLU 163 HB3 0.13 -0.07 0.01 -0.04 1.99 2.02 1by1A9 GLU 163 HG2 0.08 -0.09 0.14 -0.04 2.34 2.42 1by1A9 GLU 163 HG3 0.05 -0.07 0.09 -0.04 2.34 2.37 1by1A9 ARG 164 H 0.17 0.26 -0.45 -0.55 8.46 7.88 1by1A9 ARG 164 HA 0.08 -0.05 0.30 -0.75 4.34 3.92 1by1A9 ARG 164 HB2 0.13 0.05 -0.04 -0.04 1.90 2.00 1by1A9 ARG 164 HB3 0.06 -0.13 -0.01 -0.04 1.80 1.68 1by1A9 ARG 164 HG2 0.10 0.21 0.09 -0.04 1.67 2.02 1by1A9 ARG 164 HG3 0.13 0.21 0.14 -0.04 1.67 2.12 1by1A9 ARG 164 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.15 1by1A9 ARG 164 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.22 1by1A9 HIS 165 H 0.25 0.22 -0.33 -0.55 8.41 8.01 1by1A9 HIS 165 HA -0.02 0.05 0.34 -0.75 4.63 4.25 1by1A9 HIS 165 HB2 0.09 0.16 -0.05 -0.04 3.26 3.41 1by1A9 HIS 165 HB3 0.02 -0.03 0.04 -0.04 3.20 3.19 1by1A9 HIS 165 HD2 0.03 0.08 -0.08 -0.04 6.97 6.95 1by1A9 HIS 165 HE1 -0.03 0.09 -0.09 -0.04 7.75 7.68 1by1A9 MET 166 H 0.19 0.64 0.27 -0.55 8.47 9.03 1by1A9 MET 166 HA 0.07 0.04 0.47 -0.75 4.52 4.35 1by1A9 MET 166 HB2 0.03 0.13 -0.14 -0.04 2.15 2.13 1by1A9 MET 166 HB3 0.07 -0.04 0.07 -0.04 2.03 2.09 1by1A9 MET 166 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.54 1by1A9 MET 166 HG3 0.05 0.03 -0.28 -0.04 2.56 2.32 1by1A9 MET 166 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 1by1A9 GLU 167 H 0.04 0.13 -0.04 -0.55 8.60 8.19 1by1A9 GLU 167 HA -0.03 -0.04 0.41 -0.75 4.29 3.88 1by1A9 GLU 167 HB2 0.01 -0.01 0.17 -0.04 2.09 2.22 1by1A9 GLU 167 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1by1A9 GLU 167 HG2 -0.11 -0.01 0.07 -0.04 2.34 2.25 1by1A9 GLU 167 HG3 -0.04 -0.02 0.07 -0.04 2.34 2.31 1by1A9 ASP 168 H 0.09 -0.09 0.40 -0.55 8.40 8.25 1by1A9 ASP 168 HA 0.06 0.00 0.38 -0.75 4.63 4.32 1by1A9 ASP 168 HB2 0.10 0.04 -0.41 -0.04 2.71 2.40 1by1A9 ASP 168 HB3 0.18 -0.02 -0.01 -0.04 2.70 2.81 1by1A9 TYR 169 H 0.23 0.39 0.31 -0.55 8.29 8.67 1by1A9 TYR 169 HA 0.04 0.26 0.90 -0.75 4.56 5.00 1by1A9 TYR 169 HB2 0.05 0.04 0.09 -0.04 3.06 3.20 1by1A9 TYR 169 HB3 0.05 -0.01 0.14 -0.04 2.98 3.12 1by1A9 TYR 169 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 1by1A9 TYR 169 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 1by1A9 HIS 170 H 0.19 -0.09 -0.05 -0.55 8.41 7.91 1by1A9 HIS 170 HA 0.01 0.06 0.38 -0.75 4.63 4.32 1by1A9 HIS 170 HB2 0.02 -0.05 0.11 -0.04 3.26 3.30 1by1A9 HIS 170 HB3 -0.00 -0.00 -0.07 -0.04 3.20 3.08 1by1A9 HIS 170 HD2 0.00 -0.11 -0.08 -0.04 6.97 6.74 1by1A9 HIS 170 HE1 -0.02 0.18 -0.15 -0.04 7.75 7.71 1by1A9 THR 171 H -0.20 0.11 0.22 -0.55 8.28 7.86 1by1A9 THR 171 HA -0.05 0.19 0.63 -0.75 4.39 4.41 1by1A9 THR 171 HB -0.13 -0.05 0.12 -0.04 4.32 4.23 1by1A9 THR 171 HG23 -0.04 -0.00 0.04 -0.04 1.22 1.18 1by1A9 ASP 172 H -0.36 0.07 -0.06 -0.55 8.40 7.51 1by1A9 ASP 172 HA -0.05 0.06 0.42 -0.75 4.63 4.30 1by1A9 ASP 172 HB2 -0.05 -0.15 0.00 -0.04 2.71 2.47 1by1A9 ASP 172 HB3 -0.05 0.29 0.14 -0.04 2.70 3.04 1by1A9 ARG 173 H 0.04 0.26 0.11 -0.55 8.46 8.31 1by1A9 ARG 173 HA 0.10 0.17 0.58 -0.75 4.34 4.44 1by1A9 ARG 173 HB2 0.15 0.04 0.08 -0.04 1.90 2.12 1by1A9 ARG 173 HB3 0.29 0.07 0.10 -0.04 1.80 2.21 1by1A9 ARG 173 HG2 0.07 0.10 0.02 -0.04 1.67 1.82 1by1A9 ARG 173 HG3 0.06 -0.14 0.12 -0.04 1.67 1.67 1by1A9 ARG 173 HD2 0.04 -0.04 -0.27 -0.04 3.22 2.91 1by1A9 ARG 173 HD3 0.06 -0.06 -0.30 -0.04 3.22 2.88 1by1A9 GLN 174 H 0.02 0.14 -0.04 -0.55 8.47 8.04 1by1A9 GLN 174 HA 0.02 0.05 0.35 -0.75 4.36 4.03 1by1A9 GLN 174 HB2 0.01 0.06 0.01 -0.04 2.15 2.19 1by1A9 GLN 174 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1by1A9 GLN 174 HG2 -0.01 -0.20 -0.06 -0.04 2.40 2.09 1by1A9 GLN 174 HG3 -0.01 0.08 -0.16 -0.04 2.39 2.27 1by1A9 GLN 174 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1by1A9 GLN 174 HE22 -0.00 0.06 -0.00 -0.04 7.69 7.70 1by1A9 ASP 175 H -0.02 0.18 -0.87 -0.55 8.40 7.15 1by1A9 ASP 175 HA 0.00 0.07 0.38 -0.75 4.63 4.34 1by1A9 ASP 175 HB2 -0.05 0.22 0.07 -0.04 2.71 2.91 1by1A9 ASP 175 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.60 1by1A9 ILE 176 H 0.04 0.87 -0.10 -0.55 8.25 8.50 1by1A9 ILE 176 HA 0.07 0.06 0.51 -0.75 4.18 4.06 1by1A9 ILE 176 HB 0.08 0.06 0.13 -0.04 1.89 2.12 1by1A9 ILE 176 HG12 0.08 -0.02 0.15 -0.04 1.49 1.66 1by1A9 ILE 176 HG13 0.16 -0.03 0.10 -0.04 1.21 1.41 1by1A9 ILE 176 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.89 1by1A9 ILE 176 HD13 0.10 -0.01 0.07 -0.04 0.88 1.00 1by1A9 GLN 177 H 0.04 0.27 -0.13 -0.55 8.47 8.11 1by1A9 GLN 177 HA 0.04 0.03 0.43 -0.75 4.36 4.11 1by1A9 GLN 177 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 1by1A9 GLN 177 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 1by1A9 GLN 177 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 1by1A9 GLN 177 HG3 0.02 0.18 0.15 -0.04 2.39 2.70 1by1A9 GLN 177 HE21 0.02 0.02 -0.06 -0.04 6.97 6.91 1by1A9 GLN 177 HE22 0.02 0.02 -0.14 -0.04 7.69 7.54 1by1A9 LYS 178 H 0.03 0.40 -0.20 -0.55 8.42 8.09 1by1A9 LYS 178 HA 0.03 0.06 0.33 -0.75 4.32 3.98 1by1A9 LYS 178 HB2 0.02 0.07 0.10 -0.04 1.87 2.01 1by1A9 LYS 178 HB3 0.02 0.07 -0.07 -0.04 1.79 1.77 1by1A9 LYS 178 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 1by1A9 LYS 178 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1by1A9 LYS 178 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1by1A9 LYS 178 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1by1A9 LYS 178 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1by1A9 LYS 178 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1by1A9 SER 179 H 0.05 0.21 -0.57 -0.55 8.46 7.61 1by1A9 SER 179 HA 0.06 0.11 0.55 -0.75 4.49 4.46 1by1A9 SER 179 HB2 0.08 0.08 0.14 -0.04 3.95 4.20 1by1A9 SER 179 HB3 0.10 0.10 0.23 -0.04 3.93 4.31 1by1A9 MET 180 H 0.09 0.76 0.12 -0.55 8.47 8.89 1by1A9 MET 180 HA 0.15 0.04 0.51 -0.75 4.52 4.46 1by1A9 MET 180 HB2 0.07 -0.01 0.04 -0.04 2.15 2.21 1by1A9 MET 180 HB3 0.09 -0.00 0.12 -0.04 2.03 2.19 1by1A9 MET 180 HG2 0.06 0.16 0.30 -0.04 2.63 3.11 1by1A9 MET 180 HG3 0.05 0.04 0.01 -0.04 2.56 2.62 1by1A9 MET 180 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.08 1by1A9 ALA 181 H 0.06 0.70 0.08 -0.55 8.40 8.69 1by1A9 ALA 181 HA 0.04 0.00 0.38 -0.75 4.34 4.00 1by1A9 ALA 181 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1by1A9 ALA 182 H 0.06 0.14 -0.96 -0.55 8.40 7.10 1by1A9 ALA 182 HA 0.02 0.09 0.66 -0.75 4.34 4.36 1by1A9 ALA 182 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 1by1A9 PHE 183 H 0.16 0.51 0.04 -0.55 8.34 8.50 1by1A9 PHE 183 HA -0.01 0.04 0.40 -0.75 4.62 4.30 1by1A9 PHE 183 HB2 0.00 0.19 0.22 -0.04 3.15 3.52 1by1A9 PHE 183 HB3 -0.04 0.01 0.01 -0.04 3.06 2.99 1by1A9 PHE 183 HD2 -0.06 -0.01 0.06 -0.04 7.28 7.22 1by1A9 PHE 183 HE2 -0.60 -0.02 -0.03 -0.04 7.38 6.69 1by1A9 PHE 183 HZ -0.17 -0.00 -0.02 -0.04 7.32 7.08 1by1A9 LYS 184 H 0.13 0.41 -0.43 -0.55 8.42 7.97 1by1A9 LYS 184 HA 0.03 0.08 0.52 -0.75 4.32 4.20 1by1A9 LYS 184 HB2 0.05 0.26 0.08 -0.04 1.87 2.22 1by1A9 LYS 184 HB3 0.02 0.04 -0.08 -0.04 1.79 1.73 1by1A9 LYS 184 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1by1A9 LYS 184 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.44 1by1A9 LYS 184 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1by1A9 LYS 184 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.59 1by1A9 LYS 184 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1by1A9 LYS 184 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1by1A9 ASN 185 H 0.04 0.34 -0.31 -0.55 8.53 8.05 1by1A9 ASN 185 HA -0.01 -0.03 0.36 -0.75 4.76 4.32 1by1A9 ASN 185 HB2 0.01 0.24 0.29 -0.04 2.88 3.38 1by1A9 ASN 185 HB3 -0.00 0.05 0.01 -0.04 2.79 2.81 1by1A9 ASN 185 HD21 -0.00 0.01 0.08 -0.04 7.03 7.07 1by1A9 ASN 185 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1by1A9 LEU 186 H 0.03 0.24 -0.91 -0.55 8.37 7.19 1by1A9 LEU 186 HA -0.11 0.03 0.37 -0.75 4.35 3.89 1by1A9 LEU 186 HB2 0.06 0.08 0.07 -0.04 1.64 1.80 1by1A9 LEU 186 HB3 -0.12 -0.05 0.03 -0.04 1.64 1.46 1by1A9 LEU 186 HG 0.16 0.18 0.03 -0.04 1.64 1.97 1by1A9 LEU 186 HD13 0.33 -0.03 0.00 -0.04 0.93 1.19 1by1A9 LEU 186 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1by1A9 SER 187 H -0.07 0.56 -0.06 -0.55 8.46 8.35 1by1A9 SER 187 HA -0.24 0.09 0.62 -0.75 4.49 4.21 1by1A9 SER 187 HB2 -0.08 -0.01 0.06 -0.04 3.95 3.88 1by1A9 SER 187 HB3 -0.06 -0.01 0.11 -0.04 3.93 3.93 1by1A9 ALA 188 H -0.06 0.39 -0.11 -0.55 8.40 8.07 1by1A9 ALA 188 HA -0.05 0.04 0.38 -0.75 4.34 3.97 1by1A9 ALA 188 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1by1A9 GLN 189 H -0.10 0.36 -0.53 -0.55 8.47 7.65 1by1A9 GLN 189 HA -0.06 0.03 0.64 -0.75 4.36 4.21 1by1A9 GLN 189 HB2 -0.10 0.18 0.15 -0.04 2.15 2.34 1by1A9 GLN 189 HB3 -0.08 -0.04 -0.03 -0.04 2.02 1.82 1by1A9 GLN 189 HG2 -0.04 -0.05 -0.05 -0.04 2.40 2.22 1by1A9 GLN 189 HG3 -0.05 0.05 -0.02 -0.04 2.39 2.33 1by1A9 GLN 189 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.89 1by1A9 GLN 189 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 1by1A9 CYS 190 H -0.17 0.36 -0.02 -0.55 8.50 8.11 1by1A9 CYS 190 HA -0.13 0.01 0.25 -0.75 4.58 3.96 1by1A9 CYS 190 HB2 -0.20 -0.01 0.08 -0.04 2.97 2.80 1by1A9 CYS 190 HB3 -0.32 0.07 0.19 -0.04 2.97 2.86 1by1A9 GLN 191 H -0.09 0.14 -0.92 -0.55 8.47 7.05 1by1A9 GLN 191 HA -0.07 0.01 0.27 -0.75 4.36 3.82 1by1A9 GLN 191 HB2 -0.05 0.14 0.06 -0.04 2.15 2.26 1by1A9 GLN 191 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.90 1by1A9 GLN 191 HG2 -0.06 0.03 0.02 -0.04 2.40 2.34 1by1A9 GLN 191 HG3 -0.05 0.02 0.06 -0.04 2.39 2.38 1by1A9 GLN 191 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1by1A9 GLN 191 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1by1A9 GLU 192 H -0.05 0.10 0.03 -0.55 8.60 8.13 1by1A9 GLU 192 HA -0.03 0.25 0.85 -0.75 4.29 4.60 1by1A9 GLU 192 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 1by1A9 GLU 192 HB3 -0.03 0.05 0.06 -0.04 1.99 2.04 1by1A9 GLU 192 HG2 -0.03 0.14 0.21 -0.04 2.34 2.62 1by1A9 GLU 192 HG3 -0.03 -0.33 0.13 -0.04 2.34 2.08 1by1A9 VAL 193 H -0.04 0.16 0.15 -0.55 8.24 7.95 1by1A9 VAL 193 HA -0.04 -0.04 0.30 -0.75 4.13 3.59 1by1A9 VAL 193 HB -0.04 0.24 -0.09 -0.04 2.12 2.19 1by1A9 VAL 193 HG13 -0.03 -0.04 0.07 -0.04 0.97 0.92 1by1A9 VAL 193 HG23 -0.07 -0.01 -0.34 -0.04 0.95 0.50 1by1A9 ARG 194 H -0.02 -0.02 -0.48 -0.55 8.46 7.39 1by1A9 ARG 194 HA -0.02 0.25 0.61 -0.75 4.34 4.43 1by1A9 ARG 194 HB2 -0.02 -0.10 0.07 -0.04 1.90 1.81 1by1A9 ARG 194 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.74 1by1A9 ARG 194 HG2 -0.02 0.13 -0.08 -0.04 1.67 1.66 1by1A9 ARG 194 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1by1A9 ARG 194 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 1by1A9 ARG 194 HD3 -0.02 0.12 -0.04 -0.04 3.22 3.24 1by1A9 LYS 195 H -0.02 0.09 0.01 -0.55 8.42 7.95 1by1A9 LYS 195 HA -0.01 0.08 0.31 -0.75 4.32 3.95 1by1A9 LYS 195 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 1by1A9 LYS 195 HB3 -0.01 0.07 -0.06 -0.04 1.79 1.75 1by1A9 LYS 195 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 1by1A9 LYS 195 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1by1A9 LYS 195 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1by1A9 LYS 195 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 1by1A9 LYS 195 HE2 -0.02 -0.08 0.02 -0.04 2.99 2.88 1by1A9 LYS 195 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 1by1A9 ARG 196 H -0.02 0.04 -0.98 -0.55 8.46 6.94 1by1A9 ARG 196 HA -0.01 0.04 0.24 -0.75 4.34 3.86 1by1A9 ARG 196 HB2 -0.02 0.05 -0.03 -0.04 1.90 1.86 1by1A9 ARG 196 HB3 -0.01 0.03 0.03 -0.04 1.80 1.81 1by1A9 ARG 196 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.66 1by1A9 ARG 196 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.50 1by1A9 ARG 196 HD2 -0.02 -0.08 -0.01 -0.04 3.22 3.07 1by1A9 ARG 196 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 1by1A9 LYS 197 H -0.01 0.30 -0.12 -0.55 8.42 8.04 1by1A9 LYS 197 HA -0.00 0.16 0.83 -0.75 4.32 4.55 1by1A9 LYS 197 HB2 -0.00 0.13 0.10 -0.04 1.87 2.05 1by1A9 LYS 197 HB3 -0.00 -0.08 -0.05 -0.04 1.79 1.62 1by1A9 LYS 197 HG2 0.00 -0.07 0.03 -0.04 1.46 1.38 1by1A9 LYS 197 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 1by1A9 LYS 197 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1by1A9 LYS 197 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 1by1A9 LYS 197 HE2 0.00 0.15 0.01 -0.04 2.99 3.11 1by1A9 LYS 197 HE3 0.00 -0.08 0.00 -0.04 2.99 2.88 1by1A9 GLU 198 H -0.01 0.27 -0.10 -0.55 8.60 8.21 1by1A9 GLU 198 HA -0.00 -0.00 0.36 -0.75 4.29 3.89 1by1A9 GLU 198 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.98 1by1A9 GLU 198 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 1by1A9 GLU 198 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.22 1by1A9 GLU 198 HG3 -0.01 0.16 0.07 -0.04 2.34 2.52 1by1A9 LEU 199 H -0.01 0.36 -0.58 -0.55 8.37 7.60 1by1A9 LEU 199 HA -0.00 0.01 0.30 -0.75 4.35 3.91 1by1A9 LEU 199 HB2 -0.01 0.33 0.07 -0.04 1.64 2.00 1by1A9 LEU 199 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.55 1by1A9 LEU 199 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 1by1A9 LEU 199 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 1by1A9 LEU 199 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 1by1A9 GLU 200 H -0.00 0.13 -0.13 -0.55 8.60 8.05 1by1A9 GLU 200 HA -0.00 0.06 0.36 -0.75 4.29 3.96 1by1A9 GLU 200 HB2 0.00 -0.06 -0.02 -0.04 2.09 1.97 1by1A9 GLU 200 HB3 0.00 0.01 0.10 -0.04 1.99 2.06 1by1A9 GLU 200 HG2 -0.00 0.22 0.21 -0.04 2.34 2.73 1by1A9 GLU 200 HG3 -0.00 -0.18 0.10 -0.04 2.34 2.22 1by1A9 LEU 201 H -0.00 0.25 -0.13 -0.55 8.37 7.95 1by1A9 LEU 201 HA -0.00 -0.16 0.32 -0.75 4.35 3.75 1by1A9 LEU 201 HB2 -0.00 0.35 -0.09 -0.04 1.64 1.86 1by1A9 LEU 201 HB3 -0.00 0.12 0.04 -0.04 1.64 1.76 1by1A9 LEU 201 HG -0.00 0.02 -0.04 -0.04 1.64 1.58 1by1A9 LEU 201 HD13 -0.00 -0.05 0.01 -0.04 0.93 0.85 1by1A9 LEU 201 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1by1A9 GLN 202 H -0.00 -0.19 -0.01 -0.55 8.47 7.72 1by1A9 GLN 202 HA -0.00 0.32 0.93 -0.75 4.36 4.86 1by1A9 GLN 202 HB2 0.00 -0.14 0.04 -0.04 2.15 2.01 1by1A9 GLN 202 HB3 0.00 0.01 -0.00 -0.04 2.02 1.99 1by1A9 GLN 202 HG2 -0.00 0.25 -0.05 -0.04 2.40 2.56 1by1A9 GLN 202 HG3 0.00 -0.02 -0.13 -0.04 2.39 2.20 1by1A9 GLN 202 HE21 0.00 0.08 0.01 -0.04 6.97 7.01 1by1A9 GLN 202 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 1by1A9 ILE 203 H 0.00 0.06 0.14 -0.55 8.25 7.90 1by1A9 ILE 203 HA 0.00 0.25 0.63 -0.75 4.18 4.30 1by1A9 ILE 203 HB 0.00 -0.04 0.00 -0.04 1.89 1.82 1by1A9 ILE 203 HG12 0.00 0.08 -0.05 -0.04 1.49 1.48 1by1A9 ILE 203 HG13 0.00 -0.08 0.05 -0.04 1.21 1.14 1by1A9 ILE 203 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 1by1A9 ILE 203 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 1by1A9 LEU 204 H 0.00 -0.13 -0.12 -0.55 8.37 7.57 1by1A9 LEU 204 HA -0.00 -0.07 0.44 -0.75 4.35 3.97 1by1A9 LEU 204 HB2 -0.00 0.11 0.09 -0.04 1.64 1.80 1by1A9 LEU 204 HB3 -0.00 -0.09 0.01 -0.04 1.64 1.52 1by1A9 LEU 204 HG -0.00 -0.20 0.12 -0.04 1.64 1.52 1by1A9 LEU 204 HD13 -0.00 0.04 -0.03 -0.04 0.93 0.90 1by1A9 LEU 204 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1by1A9 THR 205 H -0.00 -0.01 0.25 -0.55 8.28 7.96 1by1A9 THR 205 HA -0.00 0.04 0.30 -0.75 4.39 3.98 1by1A9 THR 205 HB -0.00 0.28 -0.04 -0.04 4.32 4.52 1by1A9 THR 205 HG23 -0.00 0.04 -0.20 -0.04 1.22 1.01 1by1A9 GLU 206 H -0.00 -0.17 0.14 -0.55 8.60 8.02 1by1A9 GLU 206 HA -0.00 0.34 0.99 -0.75 4.29 4.86 1by1A9 GLU 206 HB2 0.00 -0.18 0.22 -0.04 2.09 2.09 1by1A9 GLU 206 HB3 -0.00 0.10 0.09 -0.04 1.99 2.14 1by1A9 GLU 206 HG2 0.00 0.12 -0.30 -0.04 2.34 2.12 1by1A9 GLU 206 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 1by1A9 ALA 207 H -0.00 0.08 0.13 -0.55 8.40 8.06 1by1A9 ALA 207 HA -0.00 0.29 0.79 -0.75 4.34 4.66 1by1A9 ALA 207 HB3 -0.00 0.02 0.06 -0.04 1.41 1.46 1by1A9 ILE 208 H -0.00 -0.15 -0.30 -0.55 8.25 7.26 1by1A9 ILE 208 HA -0.00 -0.04 0.23 -0.75 4.18 3.61 1by1A9 ILE 208 HB -0.00 0.26 0.23 -0.04 1.89 2.34 1by1A9 ILE 208 HG12 -0.00 0.01 -0.12 -0.04 1.49 1.33 1by1A9 ILE 208 HG13 -0.00 -0.10 -0.52 -0.04 1.21 0.55 1by1A9 ILE 208 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.88 1by1A9 ILE 208 HD13 -0.00 0.03 -0.10 -0.04 0.88 0.76 1by1A9 ARG 209 H -0.00 -0.07 -0.07 -0.55 8.46 7.77 1by1A9 ARG 209 HA -0.00 0.30 0.45 -0.75 4.34 4.34 1by1A9 ARG 209 HB2 0.00 -0.11 0.05 -0.04 1.90 1.80 1by1A9 ARG 209 HB3 0.00 0.06 0.04 -0.04 1.80 1.86 1by1A9 ARG 209 HG2 -0.00 0.06 -0.22 -0.04 1.67 1.47 1by1A9 ARG 209 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.55 1by1A9 ARG 209 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1by1A9 ARG 209 HD3 0.00 0.06 0.00 -0.04 3.22 3.24