============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 19 1.000 8.835 1.456 8.246 -99.200 -91.000 PHE 46 1.000 -1.543 -6.964 4.635 -99.200 -91.000 HIS 61 0.900 -6.928 2.737 4.956 -99.200 -91.000 PHE 71 1.000 -6.167 -4.570 -1.641 -99.200 -91.000 PHE 76 1.000 -9.931 10.848 7.451 -99.200 -91.000 TRP 81 1.040 -12.209 7.607 6.586 -99.200 -91.000 TRP6 81 1.020 -10.100 6.818 5.881 -99.200 -91.000 PHE 91 1.000 -6.758 -10.826 0.275 -99.200 -91.000 PHE 93 1.000 -2.038 -8.305 0.336 -99.200 -91.000 TYR 98 0.840 9.057 -11.624 0.459 -99.200 -91.000 PHE 99 1.000 2.934 -8.182 2.086 -99.200 -91.000 TYR 104 0.840 4.602 3.286 -12.819 -99.200 -91.000 PHE 110 1.000 -1.750 7.340 -5.491 -99.200 -91.000 HIS 118 0.900 -2.343 -3.363 -11.124 -99.200 -91.000 TYR 122 0.840 -9.615 4.426 -4.783 -99.200 -91.000 HIS 124 0.900 -2.432 9.092 -9.746 -99.200 -91.000 PHE 126 1.000 -3.130 14.401 -1.235 -99.200 -91.000 HIS 142 0.900 9.460 -9.673 10.447 -99.200 -91.000 TRP 149 1.040 12.997 1.185 -8.464 -99.200 -91.000 TRP6 149 1.020 12.722 -0.736 -7.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yroA9 GLY 1 HA2 0.01 -0.07 0.19 -0.51 4.01 3.63 2yroA9 GLY 1 HA3 0.01 -0.01 0.14 -0.51 4.01 3.65 2yroA9 SER 2 H 0.01 0.18 0.14 -0.55 8.46 8.24 2yroA9 SER 2 HA 0.01 0.15 0.68 -0.75 4.49 4.58 2yroA9 SER 2 HB2 0.01 0.05 -0.22 -0.04 3.95 3.76 2yroA9 SER 2 HB3 0.01 -0.00 -0.05 -0.04 3.93 3.85 2yroA9 SER 3 H 0.01 0.15 0.17 -0.55 8.46 8.25 2yroA9 SER 3 HA 0.01 0.23 0.92 -0.75 4.49 4.90 2yroA9 SER 3 HB2 0.02 0.03 -0.03 -0.04 3.95 3.92 2yroA9 SER 3 HB3 0.02 -0.00 0.00 -0.04 3.93 3.90 2yroA9 GLY 4 H 0.02 0.17 0.00 -0.55 8.43 8.07 2yroA9 GLY 4 HA2 0.01 0.06 0.45 -0.51 4.01 4.03 2yroA9 GLY 4 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 2yroA9 SER 5 H 0.02 0.25 0.10 -0.55 8.46 8.28 2yroA9 SER 5 HA 0.03 0.14 0.91 -0.75 4.49 4.82 2yroA9 SER 5 HB2 0.04 0.04 -0.09 -0.04 3.95 3.90 2yroA9 SER 5 HB3 0.03 0.03 0.06 -0.04 3.93 4.01 2yroA9 SER 6 H 0.02 0.11 0.12 -0.55 8.46 8.17 2yroA9 SER 6 HA -0.00 0.16 0.64 -0.75 4.49 4.54 2yroA9 SER 6 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.93 2yroA9 SER 6 HB3 -0.01 0.05 -0.06 -0.04 3.93 3.87 2yroA9 GLY 7 H -0.01 -0.02 0.07 -0.55 8.43 7.93 2yroA9 GLY 7 HA2 -0.09 -0.03 0.37 -0.51 4.01 3.75 2yroA9 GLY 7 HA3 -0.04 0.15 0.59 -0.51 4.01 4.19 2yroA9 PRO 8 HA -0.10 0.11 0.35 -0.51 4.44 4.29 2yroA9 PRO 8 HB2 -0.13 0.03 0.03 -0.04 2.28 2.17 2yroA9 PRO 8 HB3 -0.08 0.03 0.07 -0.04 2.02 2.00 2yroA9 PRO 8 HG2 -0.36 0.04 -0.09 -0.04 2.03 1.57 2yroA9 PRO 8 HG3 -0.09 0.03 0.00 -0.04 2.03 1.93 2yroA9 PRO 8 HD2 -0.28 0.08 0.16 -0.04 3.68 3.60 2yroA9 PRO 8 HD3 -0.08 0.03 0.15 -0.04 3.65 3.71 2yroA9 LYS 9 H -0.10 0.19 0.14 -0.55 8.42 8.09 2yroA9 LYS 9 HA -0.15 0.14 0.73 -0.75 4.32 4.29 2yroA9 LYS 9 HB2 -0.07 -0.04 0.02 -0.04 1.87 1.74 2yroA9 LYS 9 HB3 -0.06 0.01 -0.03 -0.04 1.79 1.67 2yroA9 LYS 9 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 2yroA9 LYS 9 HG3 -0.10 0.26 -0.48 -0.04 1.46 1.09 2yroA9 LYS 9 HD2 -0.05 0.07 -0.05 -0.04 1.69 1.61 2yroA9 LYS 9 HD3 -0.05 -0.06 -0.06 -0.04 1.68 1.47 2yroA9 LYS 9 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.85 2yroA9 LYS 9 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2yroA9 SER 10 H -0.07 0.29 0.15 -0.55 8.46 8.29 2yroA9 SER 10 HA -0.03 0.13 0.54 -0.75 4.49 4.37 2yroA9 SER 10 HB2 -0.04 0.05 -0.32 -0.04 3.95 3.60 2yroA9 SER 10 HB3 -0.02 -0.00 -0.18 -0.04 3.93 3.69 2yroA9 GLY 11 H -0.01 0.19 0.12 -0.55 8.43 8.18 2yroA9 GLY 11 HA2 -0.00 0.19 0.99 -0.51 4.01 4.68 2yroA9 GLY 11 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 2yroA9 THR 12 H 0.01 0.27 0.15 -0.55 8.28 8.16 2yroA9 THR 12 HA 0.02 0.15 0.60 -0.75 4.39 4.40 2yroA9 THR 12 HB 0.01 0.12 -0.15 -0.04 4.32 4.26 2yroA9 THR 12 HG23 0.02 -0.02 -0.28 -0.04 1.22 0.90 2yroA9 PRO 13 HA 0.02 -0.01 0.50 -0.51 4.44 4.44 2yroA9 PRO 13 HB2 0.02 0.11 0.18 -0.04 2.28 2.55 2yroA9 PRO 13 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 2yroA9 PRO 13 HG2 0.02 0.06 0.18 -0.04 2.03 2.24 2yroA9 PRO 13 HG3 0.02 0.00 0.12 -0.04 2.03 2.14 2yroA9 PRO 13 HD2 0.02 0.08 0.17 -0.04 3.68 3.90 2yroA9 PRO 13 HD3 0.02 0.10 0.16 -0.04 3.65 3.88 2yroA9 GLN 14 H 0.03 0.11 0.36 -0.55 8.47 8.43 2yroA9 GLN 14 HA 0.02 0.04 0.51 -0.75 4.36 4.17 2yroA9 GLN 14 HB2 0.04 -0.08 0.08 -0.04 2.15 2.16 2yroA9 GLN 14 HB3 0.05 0.11 0.19 -0.04 2.02 2.32 2yroA9 GLN 14 HG2 0.28 -0.04 0.08 -0.04 2.40 2.68 2yroA9 GLN 14 HG3 0.15 0.01 0.16 -0.04 2.39 2.66 2yroA9 GLN 14 HE21 0.07 0.01 0.05 -0.04 6.97 7.07 2yroA9 GLN 14 HE22 0.04 -0.04 0.06 -0.04 7.69 7.72 2yroA9 LEU 15 H -0.16 0.47 0.18 -0.55 8.37 8.31 2yroA9 LEU 15 HA -0.02 0.21 0.90 -0.75 4.35 4.68 2yroA9 LEU 15 HB2 -0.28 -0.14 -0.19 -0.04 1.64 0.99 2yroA9 LEU 15 HB3 -0.02 -0.07 0.09 -0.04 1.64 1.60 2yroA9 LEU 15 HG -0.15 0.34 -0.41 -0.04 1.64 1.38 2yroA9 LEU 15 HD13 -0.86 -0.08 -0.23 -0.04 0.93 -0.28 2yroA9 LEU 15 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 2yroA9 SER 16 H 0.07 0.20 0.15 -0.55 8.46 8.34 2yroA9 SER 16 HA -0.08 0.15 0.94 -0.75 4.49 4.75 2yroA9 SER 16 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2yroA9 SER 16 HB3 -0.02 0.02 -0.11 -0.04 3.93 3.78 2yroA9 LEU 17 H -0.01 0.16 0.17 -0.55 8.37 8.15 2yroA9 LEU 17 HA 0.09 0.05 0.68 -0.75 4.35 4.42 2yroA9 LEU 17 HB2 0.01 0.06 0.15 -0.04 1.64 1.82 2yroA9 LEU 17 HB3 0.04 -0.05 0.23 -0.04 1.64 1.81 2yroA9 LEU 17 HG -0.02 -0.04 -0.07 -0.04 1.64 1.47 2yroA9 LEU 17 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 2yroA9 LEU 17 HD23 0.08 0.07 -0.10 -0.04 0.89 0.90 2yroA9 PRO 18 HA 0.06 0.06 0.55 -0.51 4.44 4.60 2yroA9 PRO 18 HB2 0.01 0.03 -0.08 -0.04 2.28 2.20 2yroA9 PRO 18 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 2yroA9 PRO 18 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 2yroA9 PRO 18 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2yroA9 PRO 18 HD2 0.01 0.13 0.32 -0.04 3.68 4.10 2yroA9 PRO 18 HD3 0.01 0.06 0.24 -0.04 3.65 3.92 2yroA9 PHE 19 H 0.17 0.52 0.36 -0.55 8.34 8.84 2yroA9 PHE 19 HA -0.01 0.21 0.83 -0.75 4.62 4.89 2yroA9 PHE 19 HB2 -0.02 0.06 0.03 -0.04 3.15 3.17 2yroA9 PHE 19 HB3 -0.00 -0.07 0.26 -0.04 3.06 3.21 2yroA9 PHE 19 HD2 -0.01 -0.00 0.01 -0.04 7.28 7.24 2yroA9 PHE 19 HE2 0.00 0.02 -0.06 -0.04 7.38 7.29 2yroA9 PHE 19 HZ 0.00 0.00 -0.06 -0.04 7.32 7.23 2yroA9 ALA 20 H -0.25 0.32 0.21 -0.55 8.40 8.13 2yroA9 ALA 20 HA -0.24 0.27 1.13 -0.75 4.34 4.74 2yroA9 ALA 20 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.28 2yroA9 ALA 21 H -0.40 0.63 0.28 -0.55 8.40 8.36 2yroA9 ALA 21 HA -0.21 0.18 0.89 -0.75 4.34 4.44 2yroA9 ALA 21 HB3 -0.36 0.02 -0.03 -0.04 1.41 1.00 2yroA9 ARG 22 H -0.07 0.21 0.18 -0.55 8.46 8.22 2yroA9 ARG 22 HA -0.03 0.06 1.02 -0.75 4.34 4.64 2yroA9 ARG 22 HB2 -0.01 0.27 0.10 -0.04 1.90 2.21 2yroA9 ARG 22 HB3 -0.03 -0.08 0.03 -0.04 1.80 1.68 2yroA9 ARG 22 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.63 2yroA9 ARG 22 HG3 -0.01 0.05 -0.04 -0.04 1.67 1.62 2yroA9 ARG 22 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 2yroA9 ARG 22 HD3 -0.05 -0.11 0.11 -0.04 3.22 3.12 2yroA9 LEU 23 H 0.01 0.17 -0.06 -0.55 8.37 7.94 2yroA9 LEU 23 HA 0.03 0.03 0.57 -0.75 4.35 4.22 2yroA9 LEU 23 HB2 0.02 0.20 0.13 -0.04 1.64 1.95 2yroA9 LEU 23 HB3 0.03 -0.03 0.04 -0.04 1.64 1.65 2yroA9 LEU 23 HG 0.03 -0.07 -0.12 -0.04 1.64 1.43 2yroA9 LEU 23 HD13 0.03 0.01 -0.05 -0.04 0.93 0.87 2yroA9 LEU 23 HD23 0.05 -0.00 -0.14 -0.04 0.89 0.76 2yroA9 ASN 24 H 0.03 0.13 0.20 -0.55 8.53 8.34 2yroA9 ASN 24 HA 0.02 0.03 0.32 -0.75 4.76 4.38 2yroA9 ASN 24 HB2 0.03 -0.00 0.18 -0.04 2.88 3.04 2yroA9 ASN 24 HB3 0.03 -0.01 0.05 -0.04 2.79 2.81 2yroA9 ASN 24 HD21 0.02 0.00 0.08 -0.04 7.03 7.09 2yroA9 ASN 24 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 2yroA9 THR 25 H 0.03 -0.04 -0.54 -0.55 8.28 7.18 2yroA9 THR 25 HA 0.02 0.21 0.93 -0.75 4.39 4.80 2yroA9 THR 25 HB 0.03 0.11 -0.02 -0.04 4.32 4.40 2yroA9 THR 25 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 2yroA9 PRO 26 HA 0.03 0.05 0.40 -0.51 4.44 4.41 2yroA9 PRO 26 HB2 0.03 0.13 -0.10 -0.04 2.28 2.29 2yroA9 PRO 26 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.97 2yroA9 PRO 26 HG2 0.02 -0.01 0.12 -0.04 2.03 2.12 2yroA9 PRO 26 HG3 0.02 0.01 0.10 -0.04 2.03 2.11 2yroA9 PRO 26 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 2yroA9 PRO 26 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 2yroA9 MET 27 H 0.04 0.42 0.25 -0.55 8.47 8.62 2yroA9 MET 27 HA 0.03 0.08 0.48 -0.75 4.52 4.35 2yroA9 MET 27 HB2 0.04 -0.11 0.12 -0.04 2.15 2.16 2yroA9 MET 27 HB3 0.03 0.01 0.09 -0.04 2.03 2.12 2yroA9 MET 27 HG2 0.05 0.18 0.08 -0.04 2.63 2.90 2yroA9 MET 27 HG3 0.08 0.06 -0.25 -0.04 2.56 2.40 2yroA9 MET 27 HE3 0.13 -0.04 0.00 -0.04 2.10 2.14 2yroA9 GLY 28 H 0.04 0.13 0.12 -0.55 8.43 8.18 2yroA9 GLY 28 HA2 0.04 0.05 0.29 -0.51 4.01 3.87 2yroA9 GLY 28 HA3 0.00 0.11 0.42 -0.51 4.01 4.03 2yroA9 PRO 29 HA -0.11 0.00 0.57 -0.51 4.44 4.40 2yroA9 PRO 29 HB2 -0.06 0.09 -0.01 -0.04 2.28 2.26 2yroA9 PRO 29 HB3 -0.12 -0.06 0.12 -0.04 2.02 1.91 2yroA9 PRO 29 HG2 -0.04 0.08 0.08 -0.04 2.03 2.10 2yroA9 PRO 29 HG3 -0.08 0.04 0.08 -0.04 2.03 2.03 2yroA9 PRO 29 HD2 -0.03 0.19 0.11 -0.04 3.68 3.91 2yroA9 PRO 29 HD3 -0.09 0.05 0.14 -0.04 3.65 3.71 2yroA9 GLY 30 H -0.14 0.74 0.41 -0.55 8.43 8.90 2yroA9 GLY 30 HA2 0.11 0.00 0.39 -0.51 4.01 4.00 2yroA9 GLY 30 HA3 0.06 0.09 0.53 -0.51 4.01 4.17 2yroA9 ARG 31 H 0.02 0.15 -0.89 -0.55 8.46 7.19 2yroA9 ARG 31 HA 0.05 0.13 0.66 -0.75 4.34 4.42 2yroA9 ARG 31 HB2 0.03 0.04 0.05 -0.04 1.90 1.97 2yroA9 ARG 31 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.74 2yroA9 ARG 31 HG2 0.03 0.13 -0.21 -0.04 1.67 1.58 2yroA9 ARG 31 HG3 0.03 -0.03 -0.08 -0.04 1.67 1.55 2yroA9 ARG 31 HD2 0.04 -0.00 -0.17 -0.04 3.22 3.05 2yroA9 ARG 31 HD3 0.06 -0.01 -0.17 -0.04 3.22 3.05 2yroA9 THR 32 H -0.13 0.37 0.27 -0.55 8.28 8.24 2yroA9 THR 32 HA -0.01 0.44 1.03 -0.75 4.39 5.09 2yroA9 THR 32 HB -0.76 -0.02 0.12 -0.04 4.32 3.62 2yroA9 THR 32 HG23 -0.26 -0.03 -0.25 -0.04 1.22 0.64 2yroA9 VAL 33 H -0.06 0.49 0.26 -0.55 8.24 8.39 2yroA9 VAL 33 HA -0.15 0.26 1.12 -0.75 4.13 4.60 2yroA9 VAL 33 HB 0.00 -0.05 0.23 -0.04 2.12 2.26 2yroA9 VAL 33 HG13 0.01 0.03 -0.13 -0.04 0.97 0.83 2yroA9 VAL 33 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.85 2yroA9 VAL 34 H -0.21 0.62 0.34 -0.55 8.24 8.44 2yroA9 VAL 34 HA -0.04 0.34 1.01 -0.75 4.13 4.69 2yroA9 VAL 34 HB 0.04 -0.02 -0.05 -0.04 2.12 2.05 2yroA9 VAL 34 HG13 -0.50 -0.02 -0.17 -0.04 0.97 0.24 2yroA9 VAL 34 HG23 0.07 0.04 0.03 -0.04 0.95 1.05 2yroA9 VAL 35 H 0.02 0.54 0.31 -0.55 8.24 8.56 2yroA9 VAL 35 HA -0.04 0.19 1.07 -0.75 4.13 4.59 2yroA9 VAL 35 HB 0.09 -0.13 0.26 -0.04 2.12 2.30 2yroA9 VAL 35 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 2yroA9 VAL 35 HG23 0.06 0.06 -0.17 -0.04 0.95 0.86 2yroA9 LYS 36 H -0.08 0.48 0.24 -0.55 8.42 8.50 2yroA9 LYS 36 HA -0.29 0.14 0.90 -0.75 4.32 4.31 2yroA9 LYS 36 HB2 -0.01 0.10 0.19 -0.04 1.87 2.11 2yroA9 LYS 36 HB3 0.08 0.02 -0.01 -0.04 1.79 1.85 2yroA9 LYS 36 HG2 0.12 0.00 -0.08 -0.04 1.46 1.46 2yroA9 LYS 36 HG3 0.06 -0.05 -0.14 -0.04 1.46 1.29 2yroA9 LYS 36 HD2 0.13 0.01 -0.11 -0.04 1.69 1.68 2yroA9 LYS 36 HD3 0.14 -0.00 -0.11 -0.04 1.68 1.66 2yroA9 LYS 36 HE2 0.14 -0.02 -0.12 -0.04 2.99 2.95 2yroA9 LYS 36 HE3 0.07 0.02 -0.14 -0.04 2.99 2.90 2yroA9 GLY 37 H -0.91 0.44 0.33 -0.55 8.43 7.75 2yroA9 GLY 37 HA2 -0.23 0.09 0.67 -0.51 4.01 4.03 2yroA9 GLY 37 HA3 -0.45 -0.02 0.35 -0.51 4.01 3.38 2yroA9 GLU 38 H -0.18 0.51 0.28 -0.55 8.60 8.66 2yroA9 GLU 38 HA -0.18 0.17 0.83 -0.75 4.29 4.36 2yroA9 GLU 38 HB2 -0.08 0.01 -0.04 -0.04 2.09 1.93 2yroA9 GLU 38 HB3 -0.03 0.04 0.01 -0.04 1.99 1.96 2yroA9 GLU 38 HG2 0.08 -0.01 0.05 -0.04 2.34 2.43 2yroA9 GLU 38 HG3 0.07 0.00 -0.32 -0.04 2.34 2.05 2yroA9 VAL 39 H 0.03 0.53 0.34 -0.55 8.24 8.59 2yroA9 VAL 39 HA -0.05 0.07 1.01 -0.75 4.13 4.41 2yroA9 VAL 39 HB 0.01 -0.03 0.29 -0.04 2.12 2.36 2yroA9 VAL 39 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.82 2yroA9 VAL 39 HG23 -0.07 -0.00 -0.16 -0.04 0.95 0.68 2yroA9 ASN 40 H -0.01 0.24 0.26 -0.55 8.53 8.47 2yroA9 ASN 40 HA 0.01 0.15 0.64 -0.75 4.76 4.80 2yroA9 ASN 40 HB2 0.01 0.08 0.08 -0.04 2.88 3.01 2yroA9 ASN 40 HB3 0.02 -0.05 0.02 -0.04 2.79 2.73 2yroA9 ASN 40 HD21 0.02 0.12 -0.10 -0.04 7.03 7.02 2yroA9 ASN 40 HD22 0.04 -0.01 -0.30 -0.04 7.74 7.43 2yroA9 ALA 41 H 0.01 0.18 0.15 -0.55 8.40 8.20 2yroA9 ALA 41 HA 0.02 0.18 0.12 -0.75 4.34 3.91 2yroA9 ALA 41 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2yroA9 ASN 42 H 0.01 -0.00 -0.32 -0.55 8.53 7.68 2yroA9 ASN 42 HA 0.02 0.28 0.76 -0.75 4.76 5.06 2yroA9 ASN 42 HB2 0.01 -0.04 0.05 -0.04 2.88 2.86 2yroA9 ASN 42 HB3 0.01 0.02 0.14 -0.04 2.79 2.92 2yroA9 ASN 42 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2yroA9 ASN 42 HD22 0.01 0.03 -0.03 -0.04 7.74 7.70 2yroA9 ALA 43 H 0.02 0.48 -0.57 -0.55 8.40 7.78 2yroA9 ALA 43 HA 0.02 0.02 0.63 -0.75 4.34 4.26 2yroA9 ALA 43 HB3 0.02 0.09 0.10 -0.04 1.41 1.58 2yroA9 LYS 44 H 0.02 0.12 0.20 -0.55 8.42 8.21 2yroA9 LYS 44 HA 0.01 0.14 0.48 -0.75 4.32 4.20 2yroA9 LYS 44 HB2 0.00 0.07 0.12 -0.04 1.87 2.02 2yroA9 LYS 44 HB3 0.00 -0.06 0.21 -0.04 1.79 1.91 2yroA9 LYS 44 HG2 -0.02 -0.00 -0.18 -0.04 1.46 1.22 2yroA9 LYS 44 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 2yroA9 LYS 44 HD2 -0.01 0.01 0.02 -0.04 1.69 1.66 2yroA9 LYS 44 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2yroA9 LYS 44 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2yroA9 LYS 44 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 2yroA9 SER 45 H 0.03 0.14 0.11 -0.55 8.46 8.20 2yroA9 SER 45 HA 0.07 0.04 0.32 -0.75 4.49 4.17 2yroA9 SER 45 HB2 -0.15 0.34 0.12 -0.04 3.95 4.23 2yroA9 SER 45 HB3 -0.05 -0.00 0.12 -0.04 3.93 3.95 2yroA9 PHE 46 H -0.20 0.19 0.06 -0.55 8.34 7.84 2yroA9 PHE 46 HA -0.09 0.08 1.09 -0.75 4.62 4.95 2yroA9 PHE 46 HB2 -0.12 0.08 0.11 -0.04 3.15 3.18 2yroA9 PHE 46 HB3 -0.12 -0.15 -0.11 -0.04 3.06 2.63 2yroA9 PHE 46 HD2 -0.26 -0.04 -0.16 -0.04 7.28 6.77 2yroA9 PHE 46 HE2 -0.82 0.02 -0.16 -0.04 7.38 6.38 2yroA9 PHE 46 HZ -4.13 -0.01 -0.13 -0.04 7.32 3.01 2yroA9 ASN 47 H 0.11 0.53 0.38 -0.55 8.53 9.01 2yroA9 ASN 47 HA -0.27 0.17 0.72 -0.75 4.76 4.62 2yroA9 ASN 47 HB2 0.03 -0.02 -0.08 -0.04 2.88 2.78 2yroA9 ASN 47 HB3 -0.10 0.13 -0.23 -0.04 2.79 2.56 2yroA9 ASN 47 HD21 0.02 -0.07 -0.20 -0.04 7.03 6.73 2yroA9 ASN 47 HD22 -0.01 0.02 -0.29 -0.04 7.74 7.41 2yroA9 VAL 48 H -0.04 0.68 0.22 -0.55 8.24 8.55 2yroA9 VAL 48 HA 0.10 0.10 1.11 -0.75 4.13 4.69 2yroA9 VAL 48 HB 0.08 0.01 0.23 -0.04 2.12 2.40 2yroA9 VAL 48 HG13 0.09 0.03 -0.17 -0.04 0.97 0.88 2yroA9 VAL 48 HG23 0.17 0.01 -0.11 -0.04 0.95 0.97 2yroA9 ASP 49 H 0.10 0.30 0.25 -0.55 8.40 8.50 2yroA9 ASP 49 HA 0.17 0.05 0.77 -0.75 4.63 4.87 2yroA9 ASP 49 HB2 0.04 0.00 0.12 -0.04 2.71 2.84 2yroA9 ASP 49 HB3 0.06 -0.04 -0.02 -0.04 2.70 2.65 2yroA9 LEU 50 H 0.04 0.58 0.38 -0.55 8.37 8.81 2yroA9 LEU 50 HA -0.01 0.12 1.07 -0.75 4.35 4.77 2yroA9 LEU 50 HB2 -0.03 0.03 0.05 -0.04 1.64 1.65 2yroA9 LEU 50 HB3 -0.11 0.02 0.37 -0.04 1.64 1.88 2yroA9 LEU 50 HG -0.07 -0.05 -0.11 -0.04 1.64 1.36 2yroA9 LEU 50 HD13 -0.00 0.09 0.09 -0.04 0.93 1.06 2yroA9 LEU 50 HD23 -0.15 -0.01 0.02 -0.04 0.89 0.71 2yroA9 LEU 51 H -0.04 0.26 0.09 -0.55 8.37 8.14 2yroA9 LEU 51 HA -0.16 0.10 0.95 -0.75 4.35 4.48 2yroA9 LEU 51 HB2 -0.08 -0.03 -0.24 -0.04 1.64 1.26 2yroA9 LEU 51 HB3 -0.08 -0.01 -0.32 -0.04 1.64 1.19 2yroA9 LEU 51 HG -0.03 -0.01 -0.24 -0.04 1.64 1.33 2yroA9 LEU 51 HD13 -0.03 0.01 -0.37 -0.04 0.93 0.49 2yroA9 LEU 51 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.66 2yroA9 ALA 52 H -0.12 0.24 0.07 -0.55 8.40 8.04 2yroA9 ALA 52 HA -0.01 -0.01 1.03 -0.75 4.34 4.59 2yroA9 ALA 52 HB3 0.03 0.08 -0.13 -0.04 1.41 1.34 2yroA9 GLY 53 H 0.00 0.17 0.09 -0.55 8.43 8.15 2yroA9 GLY 53 HA2 -0.01 0.12 0.42 -0.51 4.01 4.02 2yroA9 GLY 53 HA3 -0.01 0.15 0.29 -0.51 4.01 3.93 2yroA9 LYS 54 H 0.01 -0.12 -0.89 -0.55 8.42 6.87 2yroA9 LYS 54 HA 0.01 0.28 0.83 -0.75 4.32 4.68 2yroA9 LYS 54 HB2 0.05 -0.13 0.07 -0.04 1.87 1.82 2yroA9 LYS 54 HB3 0.03 0.05 -0.04 -0.04 1.79 1.79 2yroA9 LYS 54 HG2 0.02 0.00 -0.11 -0.04 1.46 1.34 2yroA9 LYS 54 HG3 0.03 0.02 0.01 -0.04 1.46 1.48 2yroA9 LYS 54 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2yroA9 LYS 54 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 2yroA9 LYS 54 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2yroA9 LYS 54 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 2yroA9 SER 55 H 0.03 -0.00 0.02 -0.55 8.46 7.96 2yroA9 SER 55 HA -0.00 0.31 0.83 -0.75 4.49 4.88 2yroA9 SER 55 HB2 0.06 -0.07 0.06 -0.04 3.95 3.96 2yroA9 SER 55 HB3 0.01 0.01 0.16 -0.04 3.93 4.08 2yroA9 LYS 56 H -0.01 0.16 -0.22 -0.55 8.42 7.79 2yroA9 LYS 56 HA -0.03 0.12 0.29 -0.75 4.32 3.94 2yroA9 LYS 56 HB2 -0.02 0.05 -0.29 -0.04 1.87 1.56 2yroA9 LYS 56 HB3 -0.02 -0.02 0.16 -0.04 1.79 1.88 2yroA9 LYS 56 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.34 2yroA9 LYS 56 HG3 -0.01 0.03 -0.09 -0.04 1.46 1.35 2yroA9 LYS 56 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.51 2yroA9 LYS 56 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.56 2yroA9 LYS 56 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2yroA9 LYS 56 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2yroA9 ASP 57 H -0.08 -0.05 -0.29 -0.55 8.40 7.43 2yroA9 ASP 57 HA -0.15 0.23 1.02 -0.75 4.63 4.98 2yroA9 ASP 57 HB2 -0.04 -0.14 0.05 -0.04 2.71 2.54 2yroA9 ASP 57 HB3 -0.22 0.05 -0.02 -0.04 2.70 2.46 2yroA9 ILE 58 H -0.13 0.29 0.17 -0.55 8.25 8.03 2yroA9 ILE 58 HA -0.16 0.01 0.50 -0.75 4.18 3.77 2yroA9 ILE 58 HB -0.08 -0.07 0.19 -0.04 1.89 1.90 2yroA9 ILE 58 HG12 -0.02 -0.01 -0.20 -0.04 1.49 1.23 2yroA9 ILE 58 HG13 -0.03 -0.00 -0.06 -0.04 1.21 1.07 2yroA9 ILE 58 HG23 0.05 0.03 -0.26 -0.04 0.93 0.72 2yroA9 ILE 58 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 2yroA9 ALA 59 H -0.29 0.39 0.50 -0.55 8.40 8.45 2yroA9 ALA 59 HA -0.39 0.06 0.57 -0.75 4.34 3.82 2yroA9 ALA 59 HB3 -0.22 -0.00 0.10 -0.04 1.41 1.25 2yroA9 LEU 60 H -0.16 0.42 0.22 -0.55 8.37 8.30 2yroA9 LEU 60 HA -0.13 0.18 0.84 -0.75 4.35 4.48 2yroA9 LEU 60 HB2 -0.70 0.05 -0.05 -0.04 1.64 0.89 2yroA9 LEU 60 HB3 -0.44 -0.03 0.12 -0.04 1.64 1.24 2yroA9 LEU 60 HG -0.10 -0.03 -0.35 -0.04 1.64 1.13 2yroA9 LEU 60 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.72 2yroA9 LEU 60 HD23 -0.24 0.00 -0.05 -0.04 0.89 0.56 2yroA9 HIS 61 H 0.10 0.62 0.25 -0.55 8.41 8.83 2yroA9 HIS 61 HA 0.05 0.18 1.04 -0.75 4.63 5.14 2yroA9 HIS 61 HB2 0.24 -0.08 -0.10 -0.04 3.26 3.28 2yroA9 HIS 61 HB3 0.33 0.16 -0.03 -0.04 3.20 3.61 2yroA9 HIS 61 HD2 -0.15 -0.04 -0.20 -0.04 6.97 6.53 2yroA9 HIS 61 HE1 -0.08 0.01 -0.22 -0.04 7.75 7.41 2yroA9 LEU 62 H -0.00 0.41 0.10 -0.55 8.37 8.32 2yroA9 LEU 62 HA -0.01 0.26 1.01 -0.75 4.35 4.85 2yroA9 LEU 62 HB2 0.10 -0.01 0.20 -0.04 1.64 1.88 2yroA9 LEU 62 HB3 0.36 0.02 -0.01 -0.04 1.64 1.96 2yroA9 LEU 62 HG 0.07 -0.08 -0.16 -0.04 1.64 1.42 2yroA9 LEU 62 HD13 0.14 0.00 -0.08 -0.04 0.93 0.94 2yroA9 LEU 62 HD23 0.19 0.03 -0.07 -0.04 0.89 1.00 2yroA9 ASN 63 H -0.32 0.76 0.24 -0.55 8.53 8.66 2yroA9 ASN 63 HA -0.38 0.10 1.13 -0.75 4.76 4.85 2yroA9 ASN 63 HB2 -0.15 -0.09 -0.05 -0.04 2.88 2.55 2yroA9 ASN 63 HB3 -0.38 -0.02 0.08 -0.04 2.79 2.43 2yroA9 ASN 63 HD21 -0.31 0.39 0.20 -0.04 7.03 7.27 2yroA9 ASN 63 HD22 -0.20 -0.12 -0.10 -0.04 7.74 7.28 2yroA9 PRO 64 HA -0.62 0.03 0.53 -0.51 4.44 3.87 2yroA9 PRO 64 HB2 -0.40 0.00 -0.06 -0.04 2.28 1.78 2yroA9 PRO 64 HB3 -0.68 0.02 0.02 -0.04 2.02 1.33 2yroA9 PRO 64 HG2 -2.51 -0.10 -0.07 -0.04 2.03 -0.68 2yroA9 PRO 64 HG3 -2.40 -0.01 -0.08 -0.04 2.03 -0.49 2yroA9 PRO 64 HD2 -0.86 0.24 0.16 -0.04 3.68 3.18 2yroA9 PRO 64 HD3 -0.74 0.15 -0.09 -0.04 3.65 2.92 2yroA9 ARG 65 H -0.16 0.33 0.19 -0.55 8.46 8.27 2yroA9 ARG 65 HA -0.15 0.07 0.79 -0.75 4.34 4.30 2yroA9 ARG 65 HB2 -0.24 0.02 0.15 -0.04 1.90 1.78 2yroA9 ARG 65 HB3 -0.16 -0.14 0.04 -0.04 1.80 1.49 2yroA9 ARG 65 HG2 -0.15 0.01 -0.05 -0.04 1.67 1.44 2yroA9 ARG 65 HG3 -0.21 0.10 -0.74 -0.04 1.67 0.77 2yroA9 ARG 65 HD2 -0.13 -0.05 -0.22 -0.04 3.22 2.77 2yroA9 ARG 65 HD3 -0.13 -0.08 -0.10 -0.04 3.22 2.88 2yroA9 LEU 66 H -0.00 0.30 0.22 -0.55 8.37 8.34 2yroA9 LEU 66 HA 0.17 0.18 0.68 -0.75 4.35 4.62 2yroA9 LEU 66 HB2 0.08 0.21 0.12 -0.04 1.64 2.01 2yroA9 LEU 66 HB3 0.14 0.07 0.04 -0.04 1.64 1.84 2yroA9 LEU 66 HG 0.28 -0.18 -0.19 -0.04 1.64 1.51 2yroA9 LEU 66 HD13 0.12 0.01 -0.24 -0.04 0.93 0.77 2yroA9 LEU 66 HD23 0.31 -0.01 -0.30 -0.04 0.89 0.84 2yroA9 ASN 67 H -0.05 0.06 0.06 -0.55 8.53 8.06 2yroA9 ASN 67 HA -0.02 0.11 0.38 -0.75 4.76 4.48 2yroA9 ASN 67 HB2 -0.04 0.03 0.13 -0.04 2.88 2.96 2yroA9 ASN 67 HB3 -0.07 -0.12 0.08 -0.04 2.79 2.63 2yroA9 ASN 67 HD21 -0.05 -0.03 -0.03 -0.04 7.03 6.88 2yroA9 ASN 67 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.63 2yroA9 ILE 68 H -0.12 -0.01 -0.27 -0.55 8.25 7.30 2yroA9 ILE 68 HA -0.07 0.30 0.83 -0.75 4.18 4.48 2yroA9 ILE 68 HB -0.07 0.05 0.11 -0.04 1.89 1.93 2yroA9 ILE 68 HG12 -0.14 0.02 -0.26 -0.04 1.49 1.07 2yroA9 ILE 68 HG13 -0.08 0.01 -0.06 -0.04 1.21 1.04 2yroA9 ILE 68 HG23 -0.05 -0.03 -0.19 -0.04 0.93 0.62 2yroA9 ILE 68 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.61 2yroA9 LYS 69 H -0.20 0.23 -0.55 -0.55 8.42 7.35 2yroA9 LYS 69 HA -1.08 0.15 0.36 -0.75 4.32 3.00 2yroA9 LYS 69 HB2 -0.12 0.09 -0.29 -0.04 1.87 1.50 2yroA9 LYS 69 HB3 -0.17 -0.07 0.14 -0.04 1.79 1.66 2yroA9 LYS 69 HG2 0.12 -0.02 0.01 -0.04 1.46 1.52 2yroA9 LYS 69 HG3 0.19 0.05 0.06 -0.04 1.46 1.71 2yroA9 LYS 69 HD2 -0.05 -0.13 -0.25 -0.04 1.69 1.22 2yroA9 LYS 69 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 2yroA9 LYS 69 HE2 0.14 0.01 0.07 -0.04 2.99 3.16 2yroA9 LYS 69 HE3 0.04 0.07 0.03 -0.04 2.99 3.09 2yroA9 ALA 70 H -0.44 0.03 -0.24 -0.55 8.40 7.20 2yroA9 ALA 70 HA -0.18 0.19 0.81 -0.75 4.34 4.40 2yroA9 ALA 70 HB3 -0.14 -0.03 -0.12 -0.04 1.41 1.09 2yroA9 PHE 71 H 0.05 0.16 0.08 -0.55 8.34 8.07 2yroA9 PHE 71 HA -0.00 0.07 0.92 -0.75 4.62 4.85 2yroA9 PHE 71 HB2 0.13 0.03 -0.06 -0.04 3.15 3.21 2yroA9 PHE 71 HB3 0.01 0.10 0.20 -0.04 3.06 3.33 2yroA9 PHE 71 HD2 0.10 0.06 -0.44 -0.04 7.28 6.96 2yroA9 PHE 71 HE2 0.01 -0.04 -0.14 -0.04 7.38 7.17 2yroA9 PHE 71 HZ 0.11 -0.03 -0.12 -0.04 7.32 7.24 2yroA9 VAL 72 H -0.08 0.45 0.04 -0.55 8.24 8.09 2yroA9 VAL 72 HA 0.04 0.03 0.58 -0.75 4.13 4.03 2yroA9 VAL 72 HB -0.15 0.22 0.22 -0.04 2.12 2.38 2yroA9 VAL 72 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 2yroA9 VAL 72 HG23 -0.09 -0.04 -0.13 -0.04 0.95 0.65 2yroA9 ARG 73 H 0.09 0.15 0.32 -0.55 8.46 8.47 2yroA9 ARG 73 HA 0.11 0.21 1.05 -0.75 4.34 4.96 2yroA9 ARG 73 HB2 0.35 -0.03 -0.01 -0.04 1.90 2.16 2yroA9 ARG 73 HB3 0.14 0.00 -0.15 -0.04 1.80 1.75 2yroA9 ARG 73 HG2 0.03 0.23 0.29 -0.04 1.67 2.18 2yroA9 ARG 73 HG3 0.05 -0.03 0.10 -0.04 1.67 1.75 2yroA9 ARG 73 HD2 -0.04 -0.04 -0.11 -0.04 3.22 2.99 2yroA9 ARG 73 HD3 -0.18 -0.00 -0.07 -0.04 3.22 2.93 2yroA9 ASN 74 H 0.15 0.59 0.29 -0.55 8.53 9.02 2yroA9 ASN 74 HA 0.42 0.15 0.52 -0.75 4.76 5.10 2yroA9 ASN 74 HB2 0.21 0.07 -0.47 -0.04 2.88 2.65 2yroA9 ASN 74 HB3 0.37 -0.00 -0.17 -0.04 2.79 2.94 2yroA9 ASN 74 HD21 0.29 0.03 -0.26 -0.04 7.03 7.05 2yroA9 ASN 74 HD22 0.42 0.07 -0.52 -0.04 7.74 7.67 2yroA9 SER 75 H 0.38 0.12 0.22 -0.55 8.46 8.64 2yroA9 SER 75 HA 0.25 0.10 0.70 -0.75 4.49 4.78 2yroA9 SER 75 HB2 -0.03 0.16 -0.10 -0.04 3.95 3.94 2yroA9 SER 75 HB3 0.06 -0.08 0.02 -0.04 3.93 3.89 2yroA9 PHE 76 H -0.08 0.37 0.06 -0.55 8.34 8.14 2yroA9 PHE 76 HA -0.85 0.37 1.01 -0.75 4.62 4.40 2yroA9 PHE 76 HB2 -2.30 -0.02 -0.12 -0.04 3.15 0.67 2yroA9 PHE 76 HB3 -0.68 -0.11 0.18 -0.04 3.06 2.40 2yroA9 PHE 76 HD2 -1.53 0.03 -0.20 -0.04 7.28 5.54 2yroA9 PHE 76 HE2 -0.41 0.04 -0.23 -0.04 7.38 6.74 2yroA9 PHE 76 HZ -0.16 0.09 -0.14 -0.04 7.32 7.06 2yroA9 LEU 77 H -0.44 0.73 0.24 -0.55 8.37 8.36 2yroA9 LEU 77 HA -0.30 0.12 0.97 -0.75 4.35 4.38 2yroA9 LEU 77 HB2 -0.10 0.06 -0.02 -0.04 1.64 1.55 2yroA9 LEU 77 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.55 2yroA9 LEU 77 HG -0.06 -0.06 -0.37 -0.04 1.64 1.11 2yroA9 LEU 77 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.89 2yroA9 LEU 77 HD23 0.01 0.04 -0.20 -0.04 0.89 0.70 2yroA9 GLN 78 H -0.21 0.16 0.14 -0.55 8.47 8.01 2yroA9 GLN 78 HA -0.18 0.05 0.32 -0.75 4.36 3.79 2yroA9 GLN 78 HB2 -0.14 0.12 -0.16 -0.04 2.15 1.93 2yroA9 GLN 78 HB3 -0.11 0.04 0.16 -0.04 2.02 2.07 2yroA9 GLN 78 HG2 -0.07 0.03 0.04 -0.04 2.40 2.36 2yroA9 GLN 78 HG3 -0.08 -0.09 0.01 -0.04 2.39 2.19 2yroA9 GLN 78 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.79 2yroA9 GLN 78 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.61 2yroA9 GLU 79 H -0.67 0.02 -0.42 -0.55 8.60 6.98 2yroA9 GLU 79 HA -1.07 -0.03 0.17 -0.75 4.29 2.61 2yroA9 GLU 79 HB2 -0.15 0.21 -0.11 -0.04 2.09 2.00 2yroA9 GLU 79 HB3 -0.05 -0.02 0.19 -0.04 1.99 2.07 2yroA9 GLU 79 HG2 -0.05 0.00 -0.02 -0.04 2.34 2.24 2yroA9 GLU 79 HG3 -0.16 -0.08 -0.17 -0.04 2.34 1.89 2yroA9 SER 80 H -1.01 0.20 -0.26 -0.55 8.46 6.84 2yroA9 SER 80 HA -0.02 0.09 0.78 -0.75 4.49 4.59 2yroA9 SER 80 HB2 -0.11 0.11 -0.20 -0.04 3.95 3.71 2yroA9 SER 80 HB3 -0.14 0.01 -0.01 -0.04 3.93 3.75 2yroA9 TRP 81 H 0.32 0.17 0.16 -0.55 7.97 8.07 2yroA9 TRP 81 HA 0.26 0.29 0.98 -0.75 4.62 5.40 2yroA9 TRP 81 HB2 0.14 0.00 0.12 -0.04 3.23 3.45 2yroA9 TRP 81 HB3 0.13 0.01 -0.06 -0.04 3.23 3.27 2yroA9 TRP 81 HD1 0.12 0.03 -0.06 -0.04 7.22 7.27 2yroA9 TRP 81 HE1 -0.58 0.01 -0.11 -0.04 10.20 9.48 2yroA9 TRP 81 HE3 0.17 0.05 -0.19 -0.04 7.59 7.59 2yroA9 TRP 81 HZ2 -0.72 0.01 -0.12 -0.04 7.44 6.56 2yroA9 TRP 81 HZ3 0.10 -0.03 -0.44 -0.04 7.13 6.72 2yroA9 TRP 81 HH2 -0.52 -0.02 -0.17 -0.04 7.19 6.43 2yroA9 GLY 82 H 0.42 0.31 0.26 -0.55 8.43 8.87 2yroA9 GLY 82 HA2 0.18 0.12 0.46 -0.51 4.01 4.26 2yroA9 GLY 82 HA3 0.24 -0.08 0.48 -0.51 4.01 4.14 2yroA9 GLU 83 H 0.26 0.13 0.21 -0.55 8.60 8.65 2yroA9 GLU 83 HA 0.12 0.20 0.99 -0.75 4.29 4.84 2yroA9 GLU 83 HB2 0.11 -0.05 0.13 -0.04 2.09 2.23 2yroA9 GLU 83 HB3 0.05 0.07 -0.02 -0.04 1.99 2.05 2yroA9 GLU 83 HG2 0.05 -0.00 0.01 -0.04 2.34 2.35 2yroA9 GLU 83 HG3 0.07 0.08 0.03 -0.04 2.34 2.49 2yroA9 GLU 84 H 0.06 0.15 0.17 -0.55 8.60 8.43 2yroA9 GLU 84 HA 0.09 0.44 0.95 -0.75 4.29 5.01 2yroA9 GLU 84 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.09 2yroA9 GLU 84 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 2yroA9 GLU 84 HG2 0.02 0.02 -0.24 -0.04 2.34 2.09 2yroA9 GLU 84 HG3 0.05 -0.04 -0.23 -0.04 2.34 2.08 2yroA9 GLU 85 H 0.02 0.23 0.35 -0.55 8.60 8.65 2yroA9 GLU 85 HA -0.02 0.03 0.53 -0.75 4.29 4.08 2yroA9 GLU 85 HB2 -0.05 0.13 -0.30 -0.04 2.09 1.83 2yroA9 GLU 85 HB3 -0.09 0.05 -0.08 -0.04 1.99 1.83 2yroA9 GLU 85 HG2 -0.04 -0.25 0.11 -0.04 2.34 2.11 2yroA9 GLU 85 HG3 -0.03 0.04 0.15 -0.04 2.34 2.46 2yroA9 ARG 86 H -0.02 0.02 0.20 -0.55 8.46 8.11 2yroA9 ARG 86 HA 0.04 0.57 1.06 -0.75 4.34 5.26 2yroA9 ARG 86 HB2 -0.02 -0.00 0.18 -0.04 1.90 2.02 2yroA9 ARG 86 HB3 0.01 0.01 0.15 -0.04 1.80 1.93 2yroA9 ARG 86 HG2 -0.05 -0.04 0.01 -0.04 1.67 1.55 2yroA9 ARG 86 HG3 0.02 0.21 -0.41 -0.04 1.67 1.45 2yroA9 ARG 86 HD2 -0.04 0.02 -0.20 -0.04 3.22 2.97 2yroA9 ARG 86 HD3 -0.02 -0.15 -0.04 -0.04 3.22 2.97 2yroA9 ASN 87 H -0.03 -0.03 0.18 -0.55 8.53 8.11 2yroA9 ASN 87 HA -0.03 0.03 0.35 -0.75 4.76 4.35 2yroA9 ASN 87 HB2 -0.05 0.03 0.23 -0.04 2.88 3.05 2yroA9 ASN 87 HB3 -0.05 -0.03 0.10 -0.04 2.79 2.77 2yroA9 ASN 87 HD21 -0.09 -0.02 0.10 -0.04 7.03 6.98 2yroA9 ASN 87 HD22 -0.14 -0.02 -0.07 -0.04 7.74 7.47 2yroA9 ILE 88 H -0.01 0.01 -0.35 -0.55 8.25 7.35 2yroA9 ILE 88 HA -0.01 0.18 0.99 -0.75 4.18 4.58 2yroA9 ILE 88 HB 0.02 0.15 -0.05 -0.04 1.89 1.98 2yroA9 ILE 88 HG12 0.10 -0.07 -0.41 -0.04 1.49 1.07 2yroA9 ILE 88 HG13 0.04 -0.06 0.15 -0.04 1.21 1.29 2yroA9 ILE 88 HG23 0.07 -0.06 -0.08 -0.04 0.93 0.82 2yroA9 ILE 88 HD13 0.28 -0.04 -0.05 -0.04 0.88 1.03 2yroA9 THR 89 H 0.02 0.12 0.19 -0.55 8.28 8.06 2yroA9 THR 89 HA 0.01 0.21 0.90 -0.75 4.39 4.75 2yroA9 THR 89 HB 0.01 0.01 0.08 -0.04 4.32 4.38 2yroA9 THR 89 HG23 0.01 0.00 0.03 -0.04 1.22 1.23 2yroA9 SER 90 H 0.04 0.02 0.15 -0.55 8.46 8.12 2yroA9 SER 90 HA 0.07 0.21 0.95 -0.75 4.49 4.97 2yroA9 SER 90 HB2 0.03 0.00 -0.05 -0.04 3.95 3.89 2yroA9 SER 90 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 2yroA9 PHE 91 H 0.18 0.22 0.05 -0.55 8.34 8.23 2yroA9 PHE 91 HA -0.01 0.14 0.83 -0.75 4.62 4.83 2yroA9 PHE 91 HB2 0.03 0.08 -0.02 -0.04 3.15 3.20 2yroA9 PHE 91 HB3 0.03 0.05 0.11 -0.04 3.06 3.21 2yroA9 PHE 91 HD2 0.08 0.08 -0.08 -0.04 7.28 7.32 2yroA9 PHE 91 HE2 0.08 -0.08 -0.25 -0.04 7.38 7.10 2yroA9 PHE 91 HZ 0.03 -0.23 -0.17 -0.04 7.32 6.91 2yroA9 PRO 92 HA -0.13 0.10 0.35 -0.51 4.44 4.25 2yroA9 PRO 92 HB2 -0.32 -0.04 -0.10 -0.04 2.28 1.78 2yroA9 PRO 92 HB3 -0.18 0.09 0.03 -0.04 2.02 1.92 2yroA9 PRO 92 HG2 -1.05 -0.16 0.08 -0.04 2.03 0.86 2yroA9 PRO 92 HG3 -0.36 0.09 0.05 -0.04 2.03 1.78 2yroA9 PRO 92 HD2 -0.42 0.04 0.23 -0.04 3.68 3.50 2yroA9 PRO 92 HD3 -0.13 0.35 0.14 -0.04 3.65 3.97 2yroA9 PHE 93 H -1.11 0.05 -0.09 -0.55 8.34 6.64 2yroA9 PHE 93 HA -0.26 -0.05 0.22 -0.75 4.62 3.77 2yroA9 PHE 93 HB2 -1.28 0.02 -0.08 -0.04 3.15 1.77 2yroA9 PHE 93 HB3 -0.14 -0.01 -0.17 -0.04 3.06 2.69 2yroA9 PHE 93 HD2 -0.53 0.02 -0.10 -0.04 7.28 6.63 2yroA9 PHE 93 HE2 -0.57 -0.01 -0.12 -0.04 7.38 6.63 2yroA9 PHE 93 HZ 0.00 0.00 -0.12 -0.04 7.32 7.16 2yroA9 SER 94 H 0.08 0.08 0.09 -0.55 8.46 8.16 2yroA9 SER 94 HA 0.09 0.22 0.73 -0.75 4.49 4.78 2yroA9 SER 94 HB2 0.05 -0.05 -0.06 -0.04 3.95 3.85 2yroA9 SER 94 HB3 0.05 0.03 -0.19 -0.04 3.93 3.78 2yroA9 PRO 95 HA 0.03 -0.04 0.32 -0.51 4.44 4.25 2yroA9 PRO 95 HB2 0.03 0.09 0.14 -0.04 2.28 2.50 2yroA9 PRO 95 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 2yroA9 PRO 95 HG2 0.04 0.02 0.16 -0.04 2.03 2.21 2yroA9 PRO 95 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 2yroA9 PRO 95 HD2 0.07 0.13 0.17 -0.04 3.68 4.01 2yroA9 PRO 95 HD3 0.10 0.14 0.11 -0.04 3.65 3.96 2yroA9 GLY 96 H 0.02 0.04 -0.11 -0.55 8.43 7.83 2yroA9 GLY 96 HA2 0.02 0.14 0.36 -0.51 4.01 4.01 2yroA9 GLY 96 HA3 0.02 0.10 0.68 -0.51 4.01 4.30 2yroA9 MET 97 H 0.05 0.10 0.23 -0.55 8.47 8.31 2yroA9 MET 97 HA 0.07 0.17 0.71 -0.75 4.52 4.72 2yroA9 MET 97 HB2 0.08 -0.02 0.08 -0.04 2.15 2.25 2yroA9 MET 97 HB3 0.06 0.07 -0.40 -0.04 2.03 1.72 2yroA9 MET 97 HG2 0.07 0.07 -0.05 -0.04 2.63 2.69 2yroA9 MET 97 HG3 0.13 -0.12 -0.42 -0.04 2.56 2.11 2yroA9 MET 97 HE3 0.10 -0.04 -0.25 -0.04 2.10 1.87 2yroA9 TYR 98 H 0.17 0.18 0.16 -0.55 8.29 8.25 2yroA9 TYR 98 HA -0.02 0.17 0.89 -0.75 4.56 4.84 2yroA9 TYR 98 HB2 -0.02 0.04 0.10 -0.04 3.06 3.14 2yroA9 TYR 98 HB3 0.00 -0.05 0.10 -0.04 2.98 2.99 2yroA9 TYR 98 HD2 -0.05 -0.06 -0.11 -0.04 7.15 6.90 2yroA9 TYR 98 HE2 -0.07 -0.06 -0.12 -0.04 6.85 6.57 2yroA9 PHE 99 H -0.85 0.44 0.25 -0.55 8.34 7.63 2yroA9 PHE 99 HA -0.01 0.10 0.73 -0.75 4.62 4.69 2yroA9 PHE 99 HB2 0.12 -0.03 -0.05 -0.04 3.15 3.14 2yroA9 PHE 99 HB3 0.02 0.07 -0.36 -0.04 3.06 2.75 2yroA9 PHE 99 HD2 -0.04 0.01 -0.34 -0.04 7.28 6.86 2yroA9 PHE 99 HE2 -0.27 0.01 -0.21 -0.04 7.38 6.87 2yroA9 PHE 99 HZ -0.38 -0.01 -0.18 -0.04 7.32 6.71 2yroA9 GLU 100 H 0.16 0.02 0.23 -0.55 8.60 8.47 2yroA9 GLU 100 HA -0.16 0.47 1.11 -0.75 4.29 4.96 2yroA9 GLU 100 HB2 0.13 0.02 -0.07 -0.04 2.09 2.12 2yroA9 GLU 100 HB3 0.12 -0.09 0.10 -0.04 1.99 2.07 2yroA9 GLU 100 HG2 0.07 0.00 -0.21 -0.04 2.34 2.16 2yroA9 GLU 100 HG3 0.05 0.02 -0.13 -0.04 2.34 2.24 2yroA9 MET 101 H 0.11 0.47 0.29 -0.55 8.47 8.80 2yroA9 MET 101 HA 0.21 0.43 1.04 -0.75 4.52 5.45 2yroA9 MET 101 HB2 0.44 -0.02 0.01 -0.04 2.15 2.53 2yroA9 MET 101 HB3 0.24 -0.03 0.19 -0.04 2.03 2.39 2yroA9 MET 101 HG2 0.16 0.03 -0.27 -0.04 2.63 2.50 2yroA9 MET 101 HG3 0.23 0.00 -0.06 -0.04 2.56 2.69 2yroA9 MET 101 HE3 0.37 -0.00 -0.08 -0.04 2.10 2.34 2yroA9 ILE 102 H 0.13 0.51 0.34 -0.55 8.25 8.69 2yroA9 ILE 102 HA 0.02 0.33 1.00 -0.75 4.18 4.78 2yroA9 ILE 102 HB 0.10 -0.03 0.11 -0.04 1.89 2.03 2yroA9 ILE 102 HG12 0.04 0.01 -0.18 -0.04 1.49 1.32 2yroA9 ILE 102 HG13 0.09 -0.11 -0.53 -0.04 1.21 0.62 2yroA9 ILE 102 HG23 0.01 0.01 -0.26 -0.04 0.93 0.64 2yroA9 ILE 102 HD13 0.12 -0.00 -0.12 -0.04 0.88 0.84 2yroA9 ILE 103 H 0.03 0.68 0.25 -0.55 8.25 8.66 2yroA9 ILE 103 HA 0.15 0.32 0.95 -0.75 4.18 4.84 2yroA9 ILE 103 HB 0.05 -0.10 0.29 -0.04 1.89 2.09 2yroA9 ILE 103 HG12 0.03 -0.01 -0.00 -0.04 1.49 1.46 2yroA9 ILE 103 HG13 0.09 -0.02 -0.11 -0.04 1.21 1.13 2yroA9 ILE 103 HG23 0.12 0.03 -0.06 -0.04 0.93 0.98 2yroA9 ILE 103 HD13 0.06 0.06 -0.01 -0.04 0.88 0.94 2yroA9 TYR 104 H 0.25 0.33 0.20 -0.55 8.29 8.51 2yroA9 TYR 104 HA 0.04 0.30 0.96 -0.75 4.56 5.11 2yroA9 TYR 104 HB2 0.04 0.03 -0.07 -0.04 3.06 3.01 2yroA9 TYR 104 HB3 0.07 -0.05 0.08 -0.04 2.98 3.04 2yroA9 TYR 104 HD2 0.03 0.04 -0.10 -0.04 7.15 7.07 2yroA9 TYR 104 HE2 0.03 0.03 -0.08 -0.04 6.85 6.80 2yroA9 CYS 105 H -0.24 0.48 0.22 -0.55 8.50 8.41 2yroA9 CYS 105 HA -0.08 0.20 1.04 -0.75 4.58 4.98 2yroA9 CYS 105 HB2 -0.09 0.10 0.41 -0.04 2.97 3.35 2yroA9 CYS 105 HB3 -0.11 -0.15 0.01 -0.04 2.97 2.67 2yroA9 ASP 106 H -0.24 0.37 0.19 -0.55 8.40 8.18 2yroA9 ASP 106 HA -0.30 0.21 0.73 -0.75 4.63 4.52 2yroA9 ASP 106 HB2 -0.11 0.05 0.07 -0.04 2.71 2.68 2yroA9 ASP 106 HB3 -0.04 -0.06 0.14 -0.04 2.70 2.70 2yroA9 VAL 107 H -0.06 0.07 -0.56 -0.55 8.24 7.15 2yroA9 VAL 107 HA -0.13 0.03 0.26 -0.75 4.13 3.53 2yroA9 VAL 107 HB -0.03 0.17 -0.00 -0.04 2.12 2.22 2yroA9 VAL 107 HG13 -0.07 0.01 0.12 -0.04 0.97 0.99 2yroA9 VAL 107 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.76 2yroA9 ARG 108 H 0.11 -0.24 -0.56 -0.55 8.46 7.22 2yroA9 ARG 108 HA 0.06 0.22 0.86 -0.75 4.34 4.73 2yroA9 ARG 108 HB2 -0.03 -0.06 -0.02 -0.04 1.90 1.75 2yroA9 ARG 108 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.72 2yroA9 ARG 108 HG2 0.01 0.26 -0.32 -0.04 1.67 1.57 2yroA9 ARG 108 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.56 2yroA9 ARG 108 HD2 0.01 0.11 0.18 -0.04 3.22 3.48 2yroA9 ARG 108 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2yroA9 GLU 109 H -0.36 -0.03 0.14 -0.55 8.60 7.80 2yroA9 GLU 109 HA -0.95 -0.03 0.44 -0.75 4.29 2.99 2yroA9 GLU 109 HB2 -0.11 0.04 -0.26 -0.04 2.09 1.72 2yroA9 GLU 109 HB3 -0.13 0.19 -0.04 -0.04 1.99 1.97 2yroA9 GLU 109 HG2 -0.09 -0.06 -0.33 -0.04 2.34 1.82 2yroA9 GLU 109 HG3 -0.08 -0.00 -0.31 -0.04 2.34 1.91 2yroA9 PHE 110 H -0.18 0.68 0.09 -0.55 8.34 8.38 2yroA9 PHE 110 HA -0.02 0.10 0.81 -0.75 4.62 4.76 2yroA9 PHE 110 HB2 0.00 0.23 0.21 -0.04 3.15 3.54 2yroA9 PHE 110 HB3 0.05 0.00 0.03 -0.04 3.06 3.10 2yroA9 PHE 110 HD2 0.09 0.06 0.02 -0.04 7.28 7.41 2yroA9 PHE 110 HE2 0.13 -0.01 -0.06 -0.04 7.38 7.39 2yroA9 PHE 110 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 2yroA9 LYS 111 H 0.19 0.39 0.34 -0.55 8.42 8.79 2yroA9 LYS 111 HA 0.24 0.14 0.86 -0.75 4.32 4.81 2yroA9 LYS 111 HB2 0.23 0.10 0.22 -0.04 1.87 2.38 2yroA9 LYS 111 HB3 0.40 0.01 0.04 -0.04 1.79 2.20 2yroA9 LYS 111 HG2 0.31 0.04 0.02 -0.04 1.46 1.80 2yroA9 LYS 111 HG3 0.12 -0.07 -0.14 -0.04 1.46 1.32 2yroA9 LYS 111 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 2yroA9 LYS 111 HD3 0.17 -0.00 -0.01 -0.04 1.68 1.80 2yroA9 LYS 111 HE2 -0.27 0.01 -0.03 -0.04 2.99 2.65 2yroA9 LYS 111 HE3 -0.74 0.01 -0.02 -0.04 2.99 2.19 2yroA9 VAL 112 H 0.12 0.31 0.28 -0.55 8.24 8.41 2yroA9 VAL 112 HA 0.16 0.25 0.88 -0.75 4.13 4.66 2yroA9 VAL 112 HB 0.09 0.06 -0.17 -0.04 2.12 2.05 2yroA9 VAL 112 HG13 -0.15 0.00 0.06 -0.04 0.97 0.85 2yroA9 VAL 112 HG23 0.17 -0.02 -0.14 -0.04 0.95 0.91 2yroA9 ALA 113 H 0.16 0.34 0.25 -0.55 8.40 8.60 2yroA9 ALA 113 HA 0.08 0.16 1.07 -0.75 4.34 4.90 2yroA9 ALA 113 HB3 0.20 -0.01 -0.26 -0.04 1.41 1.30 2yroA9 VAL 114 H 0.01 0.72 0.30 -0.55 8.24 8.73 2yroA9 VAL 114 HA 0.14 0.32 1.04 -0.75 4.13 4.88 2yroA9 VAL 114 HB -0.23 0.08 0.10 -0.04 2.12 2.02 2yroA9 VAL 114 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.63 2yroA9 VAL 114 HG23 -0.04 -0.00 -0.23 -0.04 0.95 0.64 2yroA9 ASN 115 H 0.15 0.33 0.35 -0.55 8.53 8.81 2yroA9 ASN 115 HA 0.13 -0.05 0.41 -0.75 4.76 4.50 2yroA9 ASN 115 HB2 0.03 0.19 -0.31 -0.04 2.88 2.75 2yroA9 ASN 115 HB3 0.06 0.05 0.32 -0.04 2.79 3.18 2yroA9 ASN 115 HD21 0.02 0.01 -0.09 -0.04 7.03 6.93 2yroA9 ASN 115 HD22 0.11 0.25 0.07 -0.04 7.74 8.13 2yroA9 GLY 116 H 0.10 0.16 -0.34 -0.55 8.43 7.80 2yroA9 GLY 116 HA2 0.08 -0.01 0.21 -0.51 4.01 3.78 2yroA9 GLY 116 HA3 0.07 0.15 0.57 -0.51 4.01 4.29 2yroA9 VAL 117 H 0.05 0.32 -0.66 -0.55 8.24 7.40 2yroA9 VAL 117 HA 0.06 0.14 0.92 -0.75 4.13 4.49 2yroA9 VAL 117 HB 0.03 0.01 -0.03 -0.04 2.12 2.09 2yroA9 VAL 117 HG13 -0.01 0.02 0.05 -0.04 0.97 0.99 2yroA9 VAL 117 HG23 0.03 -0.04 0.08 -0.04 0.95 0.99 2yroA9 HIS 118 H 0.14 0.13 0.17 -0.55 8.41 8.30 2yroA9 HIS 118 HA 0.01 0.05 0.65 -0.75 4.63 4.58 2yroA9 HIS 118 HB2 0.01 -0.01 0.12 -0.04 3.26 3.35 2yroA9 HIS 118 HB3 -0.00 0.06 -0.02 -0.04 3.20 3.19 2yroA9 HIS 118 HD2 0.05 -0.06 -0.35 -0.04 6.97 6.56 2yroA9 HIS 118 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 2yroA9 SER 119 H -0.56 0.35 0.36 -0.55 8.46 8.06 2yroA9 SER 119 HA -0.11 0.22 1.04 -0.75 4.49 4.88 2yroA9 SER 119 HB2 -0.20 0.03 0.08 -0.04 3.95 3.81 2yroA9 SER 119 HB3 -0.13 -0.01 0.03 -0.04 3.93 3.78 2yroA9 LEU 120 H -0.44 0.15 0.30 -0.55 8.37 7.84 2yroA9 LEU 120 HA -0.18 0.22 0.86 -0.75 4.35 4.50 2yroA9 LEU 120 HB2 -0.21 -0.03 0.15 -0.04 1.64 1.52 2yroA9 LEU 120 HB3 -0.25 0.17 -0.04 -0.04 1.64 1.48 2yroA9 LEU 120 HG -0.51 0.09 -0.08 -0.04 1.64 1.09 2yroA9 LEU 120 HD13 -0.99 -0.02 -0.10 -0.04 0.93 -0.22 2yroA9 LEU 120 HD23 -0.31 -0.03 -0.22 -0.04 0.89 0.29 2yroA9 GLU 121 H -0.10 0.26 0.20 -0.55 8.60 8.41 2yroA9 GLU 121 HA 0.04 0.20 0.95 -0.75 4.29 4.72 2yroA9 GLU 121 HB2 0.01 0.01 0.03 -0.04 2.09 2.11 2yroA9 GLU 121 HB3 0.05 -0.04 -0.07 -0.04 1.99 1.89 2yroA9 GLU 121 HG2 0.25 -0.01 -0.05 -0.04 2.34 2.48 2yroA9 GLU 121 HG3 0.19 0.00 -0.45 -0.04 2.34 2.04 2yroA9 TYR 122 H 0.15 0.37 0.09 -0.55 8.29 8.35 2yroA9 TYR 122 HA 0.02 0.11 0.83 -0.75 4.56 4.76 2yroA9 TYR 122 HB2 0.02 0.00 -0.21 -0.04 3.06 2.83 2yroA9 TYR 122 HB3 0.12 -0.02 0.15 -0.04 2.98 3.19 2yroA9 TYR 122 HD2 0.06 0.01 -0.10 -0.04 7.15 7.07 2yroA9 TYR 122 HE2 0.09 0.08 -0.26 -0.04 6.85 6.71 2yroA9 LYS 123 H 0.22 0.16 0.08 -0.55 8.42 8.33 2yroA9 LYS 123 HA 0.00 0.04 0.43 -0.75 4.32 4.03 2yroA9 LYS 123 HB2 0.19 -0.01 0.05 -0.04 1.87 2.06 2yroA9 LYS 123 HB3 0.09 0.09 -0.04 -0.04 1.79 1.89 2yroA9 LYS 123 HG2 0.05 -0.05 0.07 -0.04 1.46 1.48 2yroA9 LYS 123 HG3 0.06 0.03 0.03 -0.04 1.46 1.53 2yroA9 LYS 123 HD2 0.00 0.08 0.14 -0.04 1.69 1.88 2yroA9 LYS 123 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2yroA9 LYS 123 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2yroA9 LYS 123 HE3 0.05 -0.00 -0.00 -0.04 2.99 2.99 2yroA9 HIS 124 H -0.06 0.28 0.14 -0.55 8.41 8.23 2yroA9 HIS 124 HA -0.14 0.02 0.42 -0.75 4.63 4.18 2yroA9 HIS 124 HB2 -0.11 0.07 -0.01 -0.04 3.26 3.17 2yroA9 HIS 124 HB3 -0.16 0.16 -0.08 -0.04 3.20 3.08 2yroA9 HIS 124 HD2 -1.84 0.06 -0.12 -0.04 6.97 5.03 2yroA9 HIS 124 HE1 -0.27 -0.34 -0.01 -0.04 7.75 7.08 2yroA9 ARG 125 H 0.21 0.34 0.32 -0.55 8.46 8.78 2yroA9 ARG 125 HA 0.12 0.04 0.32 -0.75 4.34 4.07 2yroA9 ARG 125 HB2 -0.05 0.07 0.12 -0.04 1.90 2.00 2yroA9 ARG 125 HB3 0.09 0.08 0.10 -0.04 1.80 2.04 2yroA9 ARG 125 HG2 0.10 -0.02 -0.10 -0.04 1.67 1.61 2yroA9 ARG 125 HG3 0.11 -0.00 0.04 -0.04 1.67 1.78 2yroA9 ARG 125 HD2 -0.06 0.02 0.01 -0.04 3.22 3.15 2yroA9 ARG 125 HD3 0.11 -0.05 0.02 -0.04 3.22 3.27 2yroA9 PHE 126 H 0.39 0.08 -0.11 -0.55 8.34 8.14 2yroA9 PHE 126 HA 0.03 0.05 0.60 -0.75 4.62 4.55 2yroA9 PHE 126 HB2 0.13 0.04 0.11 -0.04 3.15 3.39 2yroA9 PHE 126 HB3 0.17 0.02 -0.04 -0.04 3.06 3.16 2yroA9 PHE 126 HD2 0.03 0.08 -0.04 -0.04 7.28 7.31 2yroA9 PHE 126 HE2 -0.02 -0.06 -0.01 -0.04 7.38 7.24 2yroA9 PHE 126 HZ -0.02 -0.07 -0.00 -0.04 7.32 7.19 2yroA9 LYS 127 H -0.29 0.14 0.12 -0.55 8.42 7.83 2yroA9 LYS 127 HA -0.15 0.15 0.34 -0.75 4.32 3.91 2yroA9 LYS 127 HB2 -0.28 -0.09 0.16 -0.04 1.87 1.63 2yroA9 LYS 127 HB3 -0.18 0.00 -0.02 -0.04 1.79 1.55 2yroA9 LYS 127 HG2 -0.08 0.10 0.03 -0.04 1.46 1.47 2yroA9 LYS 127 HG3 -0.09 -0.01 0.03 -0.04 1.46 1.35 2yroA9 LYS 127 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 2yroA9 LYS 127 HD3 -0.07 0.05 -0.02 -0.04 1.68 1.59 2yroA9 LYS 127 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 2yroA9 LYS 127 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.96 2yroA9 GLU 128 H -0.74 0.06 -0.04 -0.55 8.60 7.34 2yroA9 GLU 128 HA -0.20 0.06 0.47 -0.75 4.29 3.87 2yroA9 GLU 128 HB2 -0.38 0.03 0.10 -0.04 2.09 1.80 2yroA9 GLU 128 HB3 -0.34 -0.04 0.10 -0.04 1.99 1.67 2yroA9 GLU 128 HG2 -0.05 -0.08 -0.20 -0.04 2.34 1.97 2yroA9 GLU 128 HG3 -0.11 0.05 -0.01 -0.04 2.34 2.23 2yroA9 LEU 129 H -0.11 0.24 0.29 -0.55 8.37 8.25 2yroA9 LEU 129 HA 0.11 0.14 0.64 -0.75 4.35 4.49 2yroA9 LEU 129 HB2 -0.10 0.02 0.13 -0.04 1.64 1.64 2yroA9 LEU 129 HB3 -0.09 -0.07 0.09 -0.04 1.64 1.53 2yroA9 LEU 129 HG -0.23 0.30 0.10 -0.04 1.64 1.77 2yroA9 LEU 129 HD13 -0.43 -0.03 0.02 -0.04 0.93 0.45 2yroA9 LEU 129 HD23 -0.50 0.06 -0.12 -0.04 0.89 0.29 2yroA9 SER 130 H -0.03 0.01 0.02 -0.55 8.46 7.92 2yroA9 SER 130 HA 0.02 0.60 0.61 -0.75 4.49 4.97 2yroA9 SER 130 HB2 0.00 0.06 0.16 -0.04 3.95 4.13 2yroA9 SER 130 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2yroA9 SER 131 H 0.10 0.05 -1.00 -0.55 8.46 7.05 2yroA9 SER 131 HA 0.06 0.23 0.74 -0.75 4.49 4.77 2yroA9 SER 131 HB2 0.09 -0.04 -0.11 -0.04 3.95 3.85 2yroA9 SER 131 HB3 0.36 0.10 -0.05 -0.04 3.93 4.30 2yroA9 ILE 132 H 0.15 0.16 -0.12 -0.55 8.25 7.90 2yroA9 ILE 132 HA 0.04 -0.10 0.33 -0.75 4.18 3.69 2yroA9 ILE 132 HB 0.09 0.09 0.11 -0.04 1.89 2.14 2yroA9 ILE 132 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.38 2yroA9 ILE 132 HG13 0.21 -0.06 0.07 -0.04 1.21 1.38 2yroA9 ILE 132 HG23 0.01 0.04 -0.05 -0.04 0.93 0.89 2yroA9 ILE 132 HD13 0.26 0.00 0.02 -0.04 0.88 1.12 2yroA9 ASP 133 H 0.02 -0.11 0.49 -0.55 8.40 8.25 2yroA9 ASP 133 HA 0.02 0.24 0.91 -0.75 4.63 5.05 2yroA9 ASP 133 HB2 0.01 -0.19 0.14 -0.04 2.71 2.63 2yroA9 ASP 133 HB3 0.01 0.10 0.14 -0.04 2.70 2.91 2yroA9 THR 134 H -0.00 0.25 0.18 -0.55 8.28 8.16 2yroA9 THR 134 HA -0.02 0.17 0.88 -0.75 4.39 4.67 2yroA9 THR 134 HB -0.03 0.02 -0.24 -0.04 4.32 4.03 2yroA9 THR 134 HG23 -0.04 0.01 -0.15 -0.04 1.22 0.99 2yroA9 LEU 135 H -0.04 0.68 0.28 -0.55 8.37 8.74 2yroA9 LEU 135 HA 0.01 0.09 0.98 -0.75 4.35 4.68 2yroA9 LEU 135 HB2 0.05 0.01 -0.09 -0.04 1.64 1.56 2yroA9 LEU 135 HB3 0.04 0.05 0.09 -0.04 1.64 1.78 2yroA9 LEU 135 HG 0.19 -0.00 -0.27 -0.04 1.64 1.52 2yroA9 LEU 135 HD13 0.08 0.01 -0.15 -0.04 0.93 0.84 2yroA9 LEU 135 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.93 2yroA9 GLU 136 H 0.02 0.41 0.28 -0.55 8.60 8.76 2yroA9 GLU 136 HA -0.02 0.31 1.15 -0.75 4.29 4.97 2yroA9 GLU 136 HB2 0.00 0.02 0.13 -0.04 2.09 2.21 2yroA9 GLU 136 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.87 2yroA9 GLU 136 HG2 -0.06 0.05 -0.07 -0.04 2.34 2.22 2yroA9 GLU 136 HG3 -0.03 -0.08 -0.19 -0.04 2.34 2.00 2yroA9 ILE 137 H 0.13 0.78 0.30 -0.55 8.25 8.91 2yroA9 ILE 137 HA 0.11 0.10 1.17 -0.75 4.18 4.81 2yroA9 ILE 137 HB 0.26 0.01 0.16 -0.04 1.89 2.27 2yroA9 ILE 137 HG12 0.13 -0.02 -0.06 -0.04 1.49 1.51 2yroA9 ILE 137 HG13 0.17 -0.02 -0.47 -0.04 1.21 0.85 2yroA9 ILE 137 HG23 0.11 0.02 -0.12 -0.04 0.93 0.90 2yroA9 ILE 137 HD13 0.16 -0.00 -0.11 -0.04 0.88 0.88 2yroA9 ASN 138 H 0.09 0.62 0.41 -0.55 8.53 9.10 2yroA9 ASN 138 HA 0.06 0.08 0.94 -0.75 4.76 5.09 2yroA9 ASN 138 HB2 0.04 0.02 0.00 -0.04 2.88 2.90 2yroA9 ASN 138 HB3 0.03 0.01 0.10 -0.04 2.79 2.89 2yroA9 ASN 138 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 2yroA9 ASN 138 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 2yroA9 GLY 139 H 0.04 0.27 0.26 -0.55 8.43 8.45 2yroA9 GLY 139 HA2 0.04 0.16 0.40 -0.51 4.01 4.10 2yroA9 GLY 139 HA3 0.12 -0.03 0.86 -0.51 4.01 4.44 2yroA9 ASP 140 H 0.09 0.23 -0.03 -0.55 8.40 8.14 2yroA9 ASP 140 HA 0.02 0.28 0.92 -0.75 4.63 5.10 2yroA9 ASP 140 HB2 0.04 -0.12 0.16 -0.04 2.71 2.74 2yroA9 ASP 140 HB3 0.02 0.04 0.24 -0.04 2.70 2.96 2yroA9 ILE 141 H 0.01 0.19 -0.34 -0.55 8.25 7.55 2yroA9 ILE 141 HA -0.03 0.08 0.97 -0.75 4.18 4.45 2yroA9 ILE 141 HB -0.09 0.32 0.06 -0.04 1.89 2.14 2yroA9 ILE 141 HG12 -0.25 -0.00 -0.19 -0.04 1.49 1.01 2yroA9 ILE 141 HG13 -0.02 -0.13 -0.17 -0.04 1.21 0.85 2yroA9 ILE 141 HG23 -0.39 -0.04 -0.17 -0.04 0.93 0.29 2yroA9 ILE 141 HD13 -0.03 0.01 -0.43 -0.04 0.88 0.38 2yroA9 HIS 142 H 0.05 0.49 0.17 -0.55 8.41 8.57 2yroA9 HIS 142 HA -0.04 0.16 0.87 -0.75 4.63 4.86 2yroA9 HIS 142 HB2 -0.03 -0.01 -0.02 -0.04 3.26 3.16 2yroA9 HIS 142 HB3 -0.05 -0.04 0.08 -0.04 3.20 3.15 2yroA9 HIS 142 HD2 -0.02 -0.04 -0.02 -0.04 6.97 6.85 2yroA9 HIS 142 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.64 2yroA9 LEU 143 H -0.21 0.20 0.07 -0.55 8.37 7.89 2yroA9 LEU 143 HA -0.14 0.03 0.57 -0.75 4.35 4.06 2yroA9 LEU 143 HB2 -0.16 -0.01 -0.08 -0.04 1.64 1.35 2yroA9 LEU 143 HB3 -0.26 0.01 -0.15 -0.04 1.64 1.20 2yroA9 LEU 143 HG -0.35 -0.00 -0.18 -0.04 1.64 1.07 2yroA9 LEU 143 HD13 -0.18 -0.00 -0.15 -0.04 0.93 0.56 2yroA9 LEU 143 HD23 -0.84 0.00 -0.14 -0.04 0.89 -0.14 2yroA9 LEU 144 H -0.14 0.32 0.32 -0.55 8.37 8.33 2yroA9 LEU 144 HA 0.03 0.10 0.93 -0.75 4.35 4.65 2yroA9 LEU 144 HB2 -0.02 0.15 0.10 -0.04 1.64 1.83 2yroA9 LEU 144 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 2yroA9 LEU 144 HG 0.06 -0.05 -0.17 -0.04 1.64 1.44 2yroA9 LEU 144 HD13 0.10 -0.01 -0.27 -0.04 0.93 0.71 2yroA9 LEU 144 HD23 0.06 0.00 -0.10 -0.04 0.89 0.81 2yroA9 GLU 145 H -0.11 0.47 0.30 -0.55 8.60 8.71 2yroA9 GLU 145 HA -0.14 0.12 0.41 -0.75 4.29 3.93 2yroA9 GLU 145 HB2 -0.02 0.09 -0.50 -0.04 2.09 1.63 2yroA9 GLU 145 HB3 -0.00 -0.07 -0.17 -0.04 1.99 1.71 2yroA9 GLU 145 HG2 0.01 -0.11 0.11 -0.04 2.34 2.31 2yroA9 GLU 145 HG3 -0.00 0.15 0.10 -0.04 2.34 2.55 2yroA9 VAL 146 H -0.04 0.24 0.15 -0.55 8.24 8.05 2yroA9 VAL 146 HA -0.02 0.19 1.12 -0.75 4.13 4.67 2yroA9 VAL 146 HB 0.08 -0.02 0.07 -0.04 2.12 2.20 2yroA9 VAL 146 HG13 0.05 0.05 -0.10 -0.04 0.97 0.93 2yroA9 VAL 146 HG23 -0.13 -0.04 -0.20 -0.04 0.95 0.54 2yroA9 ARG 147 H 0.03 0.46 0.31 -0.55 8.46 8.70 2yroA9 ARG 147 HA 0.10 0.21 0.98 -0.75 4.34 4.87 2yroA9 ARG 147 HB2 0.20 -0.03 0.03 -0.04 1.90 2.06 2yroA9 ARG 147 HB3 0.35 -0.00 -0.02 -0.04 1.80 2.09 2yroA9 ARG 147 HG2 0.17 0.03 0.02 -0.04 1.67 1.84 2yroA9 ARG 147 HG3 0.11 0.00 -0.28 -0.04 1.67 1.47 2yroA9 ARG 147 HD2 0.12 0.02 -0.08 -0.04 3.22 3.24 2yroA9 ARG 147 HD3 0.23 -0.03 -0.09 -0.04 3.22 3.29 2yroA9 SER 148 H 0.13 0.21 0.13 -0.55 8.46 8.38 2yroA9 SER 148 HA -0.24 0.34 0.96 -0.75 4.49 4.80 2yroA9 SER 148 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 2yroA9 SER 148 HB3 -0.02 0.02 -0.11 -0.04 3.93 3.78 2yroA9 TRP 149 H -0.54 0.35 0.27 -0.55 7.97 7.51 2yroA9 TRP 149 HA 0.04 0.20 0.95 -0.75 4.62 5.07 2yroA9 TRP 149 HB2 0.04 0.03 0.07 -0.04 3.23 3.32 2yroA9 TRP 149 HB3 0.04 -0.01 -0.09 -0.04 3.23 3.12 2yroA9 TRP 149 HD1 0.04 0.00 -0.56 -0.04 7.22 6.66 2yroA9 TRP 149 HE1 0.02 0.04 -0.12 -0.04 10.20 10.11 2yroA9 TRP 149 HE3 0.04 -0.04 -0.15 -0.04 7.59 7.39 2yroA9 TRP 149 HZ2 0.02 0.03 -0.10 -0.04 7.44 7.35 2yroA9 TRP 149 HZ3 0.03 -0.02 -0.10 -0.04 7.13 7.00 2yroA9 TRP 149 HH2 0.03 -0.01 -0.10 -0.04 7.19 7.07 2yroA9 SER 150 H 0.30 0.18 0.16 -0.55 8.46 8.56 2yroA9 SER 150 HA 0.17 0.25 1.04 -0.75 4.49 5.20 2yroA9 SER 150 HB2 0.11 -0.01 -0.06 -0.04 3.95 3.94 2yroA9 SER 150 HB3 0.13 -0.02 0.12 -0.04 3.93 4.11 2yroA9 GLY 151 H 0.24 0.43 0.17 -0.55 8.43 8.72 2yroA9 GLY 151 HA2 0.13 0.11 0.47 -0.51 4.01 4.21 2yroA9 GLY 151 HA3 0.20 0.01 0.34 -0.51 4.01 4.05 2yroA9 PRO 152 HA 0.11 0.07 0.35 -0.51 4.44 4.45 2yroA9 PRO 152 HB2 0.05 0.03 0.09 -0.04 2.28 2.41 2yroA9 PRO 152 HB3 0.07 0.05 0.11 -0.04 2.02 2.21 2yroA9 PRO 152 HG2 0.04 0.00 -0.02 -0.04 2.03 2.01 2yroA9 PRO 152 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 2yroA9 PRO 152 HD2 0.07 0.11 0.20 -0.04 3.68 4.01 2yroA9 PRO 152 HD3 0.08 0.15 0.14 -0.04 3.65 3.98 2yroA9 SER 153 H 0.09 -0.02 -1.06 -0.55 8.46 6.93 2yroA9 SER 153 HA 0.02 -0.05 0.25 -0.75 4.49 3.95 2yroA9 SER 153 HB2 0.14 0.07 -0.00 -0.04 3.95 4.11 2yroA9 SER 153 HB3 0.05 0.01 -0.04 -0.04 3.93 3.91 2yroA9 SER 154 H -0.00 0.02 0.18 -0.55 8.46 8.11 2yroA9 SER 154 HA -0.02 -0.04 0.36 -0.75 4.49 4.04 2yroA9 SER 154 HB2 -0.02 -0.07 -0.04 -0.04 3.95 3.78 2yroA9 SER 154 HB3 -0.04 0.18 -0.01 -0.04 3.93 4.01 2yroA9 GLY 155 H -0.01 0.39 0.00 -0.55 8.43 8.26 2yroA9 GLY 155 HA2 0.01 -0.01 0.12 -0.51 4.01 3.62 2yroA9 GLY 155 HA3 -0.18 0.17 0.33 -0.51 4.01 3.82