============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 26 0.840 0.899 3.827 -4.246 -99.200 -91.000 PHE 43 1.000 -2.218 -1.193 5.334 -99.200 -91.000 TYR 44 0.840 -2.636 -10.085 11.909 -99.200 -91.000 TYR 46 0.840 -7.285 -1.507 9.823 -99.200 -91.000 PHE 63 1.000 6.884 2.378 -6.292 -99.200 -91.000 PHE 65 1.000 0.987 -0.493 -6.601 -99.200 -91.000 PHE 68 1.000 -5.992 -4.919 3.081 -99.200 -91.000 TYR 79 0.840 -12.065 4.082 2.613 -99.200 -91.000 TYR 84 0.840 0.443 3.734 12.072 -99.200 -91.000 TYR 86 0.840 6.484 1.432 10.342 -99.200 -91.000 TYR 89 0.840 10.750 8.806 8.589 -99.200 -91.000 PHE 95 1.000 -9.303 1.857 -2.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4aA9 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.61 1x4aA9 GLY 1 HA3 0.00 -0.05 0.20 -0.51 4.01 3.64 1x4aA9 SER 2 H 0.00 0.26 0.18 -0.55 8.46 8.35 1x4aA9 SER 2 HA 0.00 0.11 0.49 -0.75 4.49 4.34 1x4aA9 SER 2 HB2 0.00 0.00 -0.37 -0.04 3.95 3.54 1x4aA9 SER 2 HB3 0.00 -0.04 -0.09 -0.04 3.93 3.76 1x4aA9 SER 3 H 0.00 0.34 0.24 -0.55 8.46 8.49 1x4aA9 SER 3 HA 0.00 0.05 0.43 -0.75 4.49 4.21 1x4aA9 SER 3 HB2 0.00 -0.05 -0.22 -0.04 3.95 3.64 1x4aA9 SER 3 HB3 0.00 0.09 0.10 -0.04 3.93 4.08 1x4aA9 GLY 4 H 0.00 0.16 0.17 -0.55 8.43 8.21 1x4aA9 GLY 4 HA2 0.00 0.21 0.86 -0.51 4.01 4.57 1x4aA9 GLY 4 HA3 0.00 0.01 0.35 -0.51 4.01 3.85 1x4aA9 SER 5 H 0.00 0.32 0.24 -0.55 8.46 8.47 1x4aA9 SER 5 HA 0.00 0.06 0.43 -0.75 4.49 4.24 1x4aA9 SER 5 HB2 0.00 0.00 0.18 -0.04 3.95 4.10 1x4aA9 SER 5 HB3 0.00 0.13 -0.28 -0.04 3.93 3.74 1x4aA9 SER 6 H 0.00 0.19 0.18 -0.55 8.46 8.29 1x4aA9 SER 6 HA 0.00 0.18 0.99 -0.75 4.49 4.91 1x4aA9 SER 6 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1x4aA9 SER 6 HB3 0.00 0.17 -0.03 -0.04 3.93 4.04 1x4aA9 GLY 7 H 0.00 0.06 0.05 -0.55 8.43 8.00 1x4aA9 GLY 7 HA2 0.00 0.22 0.75 -0.51 4.01 4.48 1x4aA9 GLY 7 HA3 0.00 -0.07 0.36 -0.51 4.01 3.80 1x4aA9 MET 8 H 0.00 0.07 0.10 -0.55 8.47 8.10 1x4aA9 MET 8 HA 0.00 -0.00 0.42 -0.75 4.52 4.19 1x4aA9 MET 8 HB2 0.01 0.01 -0.32 -0.04 2.15 1.80 1x4aA9 MET 8 HB3 0.01 0.06 0.07 -0.04 2.03 2.12 1x4aA9 MET 8 HG2 0.01 0.05 0.02 -0.04 2.63 2.66 1x4aA9 MET 8 HG3 0.00 -0.04 0.08 -0.04 2.56 2.57 1x4aA9 MET 8 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1x4aA9 SER 9 H 0.00 0.11 0.12 -0.55 8.46 8.15 1x4aA9 SER 9 HA 0.01 0.27 0.92 -0.75 4.49 4.94 1x4aA9 SER 9 HB2 0.00 -0.02 0.03 -0.04 3.95 3.91 1x4aA9 SER 9 HB3 0.00 0.05 -0.16 -0.04 3.93 3.78 1x4aA9 GLY 10 H 0.00 0.09 0.00 -0.55 8.43 7.98 1x4aA9 GLY 10 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 1x4aA9 GLY 10 HA3 0.00 0.22 0.89 -0.51 4.01 4.61 1x4aA9 GLY 11 H 0.00 0.09 -0.01 -0.55 8.43 7.96 1x4aA9 GLY 11 HA2 0.00 0.14 0.42 -0.51 4.01 4.07 1x4aA9 GLY 11 HA3 0.01 0.03 0.38 -0.51 4.01 3.93 1x4aA9 GLY 12 H 0.01 0.20 0.04 -0.55 8.43 8.14 1x4aA9 GLY 12 HA2 -0.03 0.16 0.87 -0.51 4.01 4.50 1x4aA9 GLY 12 HA3 0.00 0.08 0.40 -0.51 4.01 3.98 1x4aA9 VAL 13 H -0.01 0.18 -0.12 -0.55 8.24 7.75 1x4aA9 VAL 13 HA 0.00 0.33 0.86 -0.75 4.13 4.57 1x4aA9 VAL 13 HB 0.00 0.06 0.16 -0.04 2.12 2.30 1x4aA9 VAL 13 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.77 1x4aA9 VAL 13 HG23 -0.00 -0.03 -0.08 -0.04 0.95 0.80 1x4aA9 ILE 14 H -0.02 0.00 -0.18 -0.55 8.25 7.51 1x4aA9 ILE 14 HA -0.01 0.27 0.82 -0.75 4.18 4.50 1x4aA9 ILE 14 HB -0.02 -0.11 0.14 -0.04 1.89 1.86 1x4aA9 ILE 14 HG12 -0.03 -0.06 0.04 -0.04 1.49 1.39 1x4aA9 ILE 14 HG13 -0.05 0.08 -0.20 -0.04 1.21 1.01 1x4aA9 ILE 14 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1x4aA9 ILE 14 HD13 -0.03 0.00 -0.00 -0.04 0.88 0.80 1x4aA9 ARG 15 H -0.01 0.05 0.07 -0.55 8.46 8.01 1x4aA9 ARG 15 HA 0.00 -0.06 0.36 -0.75 4.34 3.89 1x4aA9 ARG 15 HB2 -0.03 0.19 -0.03 -0.04 1.90 1.99 1x4aA9 ARG 15 HB3 0.01 -0.01 0.04 -0.04 1.80 1.81 1x4aA9 ARG 15 HG2 -0.04 -0.11 -0.13 -0.04 1.67 1.36 1x4aA9 ARG 15 HG3 -0.08 0.05 -0.07 -0.04 1.67 1.53 1x4aA9 ARG 15 HD2 -0.02 0.04 -0.00 -0.04 3.22 3.19 1x4aA9 ARG 15 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1x4aA9 GLY 16 H 0.01 0.01 0.01 -0.55 8.43 7.91 1x4aA9 GLY 16 HA2 0.01 -0.02 0.24 -0.51 4.01 3.74 1x4aA9 GLY 16 HA3 0.02 0.21 0.60 -0.51 4.01 4.33 1x4aA9 PRO 17 HA 0.00 0.11 0.52 -0.51 4.44 4.57 1x4aA9 PRO 17 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 1x4aA9 PRO 17 HB3 0.00 0.01 0.09 -0.04 2.02 2.07 1x4aA9 PRO 17 HG2 -0.00 0.01 0.14 -0.04 2.03 2.15 1x4aA9 PRO 17 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 1x4aA9 PRO 17 HD2 0.01 0.22 0.21 -0.04 3.68 4.08 1x4aA9 PRO 17 HD3 0.01 0.08 0.18 -0.04 3.65 3.88 1x4aA9 ALA 18 H 0.01 0.05 0.03 -0.55 8.40 7.94 1x4aA9 ALA 18 HA 0.01 0.24 0.81 -0.75 4.34 4.64 1x4aA9 ALA 18 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 1x4aA9 GLY 19 H 0.01 0.10 0.17 -0.55 8.43 8.17 1x4aA9 GLY 19 HA2 0.04 0.30 0.48 -0.51 4.01 4.33 1x4aA9 GLY 19 HA3 0.03 -0.04 0.32 -0.51 4.01 3.81 1x4aA9 ASN 20 H 0.03 0.16 -0.04 -0.55 8.53 8.13 1x4aA9 ASN 20 HA -0.07 0.05 0.46 -0.75 4.76 4.45 1x4aA9 ASN 20 HB2 0.01 0.04 -0.37 -0.04 2.88 2.51 1x4aA9 ASN 20 HB3 -0.17 -0.02 0.03 -0.04 2.79 2.60 1x4aA9 ASN 20 HD21 -0.03 -0.04 -0.10 -0.04 7.03 6.82 1x4aA9 ASN 20 HD22 -0.04 0.04 -0.06 -0.04 7.74 7.64 1x4aA9 ASN 21 H -0.10 0.16 0.08 -0.55 8.53 8.13 1x4aA9 ASN 21 HA -0.16 0.12 0.67 -0.75 4.76 4.64 1x4aA9 ASN 21 HB2 -0.07 0.04 0.15 -0.04 2.88 2.96 1x4aA9 ASN 21 HB3 -0.07 -0.05 -0.01 -0.04 2.79 2.63 1x4aA9 ASN 21 HD21 -0.03 -0.07 -0.03 -0.04 7.03 6.86 1x4aA9 ASN 21 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 1x4aA9 ASP 22 H -0.35 0.24 0.03 -0.55 8.40 7.77 1x4aA9 ASP 22 HA -0.14 0.10 0.80 -0.75 4.63 4.63 1x4aA9 ASP 22 HB2 -0.97 0.04 0.11 -0.04 2.71 1.85 1x4aA9 ASP 22 HB3 -0.15 0.07 0.08 -0.04 2.70 2.66 1x4aA9 CYS 23 H -0.02 0.17 0.05 -0.55 8.50 8.16 1x4aA9 CYS 23 HA 0.05 -0.03 0.24 -0.75 4.58 4.09 1x4aA9 CYS 23 HB2 0.06 -0.01 0.03 -0.04 2.97 3.01 1x4aA9 CYS 23 HB3 0.10 0.31 -0.10 -0.04 2.97 3.24 1x4aA9 ARG 24 H 0.08 -0.00 -0.28 -0.55 8.46 7.71 1x4aA9 ARG 24 HA 0.18 0.11 0.84 -0.75 4.34 4.71 1x4aA9 ARG 24 HB2 0.18 0.04 -0.04 -0.04 1.90 2.05 1x4aA9 ARG 24 HB3 0.10 -0.07 0.04 -0.04 1.80 1.83 1x4aA9 ARG 24 HG2 0.08 -0.12 0.07 -0.04 1.67 1.66 1x4aA9 ARG 24 HG3 0.17 0.07 -0.10 -0.04 1.67 1.77 1x4aA9 ARG 24 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.19 1x4aA9 ARG 24 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 1x4aA9 ILE 25 H 0.19 0.88 0.49 -0.55 8.25 9.26 1x4aA9 ILE 25 HA 0.31 0.16 0.99 -0.75 4.18 4.89 1x4aA9 ILE 25 HB -0.14 0.03 0.02 -0.04 1.89 1.76 1x4aA9 ILE 25 HG12 0.22 0.02 0.06 -0.04 1.49 1.75 1x4aA9 ILE 25 HG13 -0.09 -0.14 -0.03 -0.04 1.21 0.91 1x4aA9 ILE 25 HG23 -0.01 0.02 -0.33 -0.04 0.93 0.58 1x4aA9 ILE 25 HD13 -0.41 -0.01 -0.07 -0.04 0.88 0.35 1x4aA9 TYR 26 H 0.16 0.54 0.41 -0.55 8.29 8.85 1x4aA9 TYR 26 HA -0.31 0.12 1.15 -0.75 4.56 4.77 1x4aA9 TYR 26 HB2 -0.22 -0.07 0.00 -0.04 3.06 2.73 1x4aA9 TYR 26 HB3 -0.07 0.12 0.01 -0.04 2.98 3.01 1x4aA9 TYR 26 HD2 -1.07 -0.01 -0.16 -0.04 7.15 5.87 1x4aA9 TYR 26 HE2 -0.09 -0.04 -0.11 -0.04 6.85 6.56 1x4aA9 VAL 27 H -0.59 0.60 0.40 -0.55 8.24 8.11 1x4aA9 VAL 27 HA -0.23 0.15 1.06 -0.75 4.13 4.36 1x4aA9 VAL 27 HB -0.20 -0.05 0.11 -0.04 2.12 1.94 1x4aA9 VAL 27 HG13 0.02 0.00 -0.12 -0.04 0.97 0.84 1x4aA9 VAL 27 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.67 1x4aA9 GLY 28 H -0.19 0.74 0.34 -0.55 8.43 8.77 1x4aA9 GLY 28 HA2 -0.23 0.15 0.86 -0.51 4.01 4.28 1x4aA9 GLY 28 HA3 -0.08 0.01 0.33 -0.51 4.01 3.76 1x4aA9 ASN 29 H 0.00 0.11 0.09 -0.55 8.53 8.18 1x4aA9 ASN 29 HA -0.01 -0.00 0.39 -0.75 4.76 4.38 1x4aA9 ASN 29 HB2 0.01 -0.11 -0.16 -0.04 2.88 2.57 1x4aA9 ASN 29 HB3 0.00 0.22 0.25 -0.04 2.79 3.22 1x4aA9 ASN 29 HD21 0.02 0.12 -0.09 -0.04 7.03 7.04 1x4aA9 ASN 29 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.64 1x4aA9 LEU 30 H -0.03 0.17 0.07 -0.55 8.37 8.03 1x4aA9 LEU 30 HA -0.02 0.18 0.82 -0.75 4.35 4.58 1x4aA9 LEU 30 HB2 -0.05 0.34 -0.05 -0.04 1.64 1.85 1x4aA9 LEU 30 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.48 1x4aA9 LEU 30 HG -0.06 0.13 -0.61 -0.04 1.64 1.06 1x4aA9 LEU 30 HD13 -0.09 -0.01 -0.24 -0.04 0.93 0.55 1x4aA9 LEU 30 HD23 -0.11 -0.03 -0.04 -0.04 0.89 0.67 1x4aA9 PRO 31 HA -0.06 0.17 0.51 -0.51 4.44 4.55 1x4aA9 PRO 31 HB2 0.19 -0.14 -0.10 -0.04 2.28 2.19 1x4aA9 PRO 31 HB3 0.42 0.10 0.04 -0.04 2.02 2.53 1x4aA9 PRO 31 HG2 0.10 -0.04 -0.13 -0.04 2.03 1.91 1x4aA9 PRO 31 HG3 0.36 0.10 -0.05 -0.04 2.03 2.40 1x4aA9 PRO 31 HD2 -0.08 0.05 0.10 -0.04 3.68 3.70 1x4aA9 PRO 31 HD3 0.01 0.20 0.13 -0.04 3.65 3.95 1x4aA9 PRO 32 HA 0.00 0.16 0.56 -0.51 4.44 4.65 1x4aA9 PRO 32 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1x4aA9 PRO 32 HB3 0.00 0.06 0.12 -0.04 2.02 2.17 1x4aA9 PRO 32 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 1x4aA9 PRO 32 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1x4aA9 PRO 32 HD2 0.13 0.06 0.19 -0.04 3.68 4.02 1x4aA9 PRO 32 HD3 -0.06 0.19 0.22 -0.04 3.65 3.97 1x4aA9 ASP 33 H 0.09 0.12 -0.20 -0.55 8.40 7.86 1x4aA9 ASP 33 HA 0.04 0.25 0.83 -0.75 4.63 4.99 1x4aA9 ASP 33 HB2 0.07 -0.02 0.05 -0.04 2.71 2.77 1x4aA9 ASP 33 HB3 0.09 -0.01 0.16 -0.04 2.70 2.90 1x4aA9 ILE 34 H 0.02 0.32 -0.59 -0.55 8.25 7.45 1x4aA9 ILE 34 HA 0.05 0.12 0.74 -0.75 4.18 4.34 1x4aA9 ILE 34 HB -0.02 0.03 -0.11 -0.04 1.89 1.76 1x4aA9 ILE 34 HG12 -0.15 0.06 -0.10 -0.04 1.49 1.25 1x4aA9 ILE 34 HG13 -0.09 -0.08 -0.03 -0.04 1.21 0.97 1x4aA9 ILE 34 HG23 -0.04 0.07 -0.21 -0.04 0.93 0.71 1x4aA9 ILE 34 HD13 -0.41 0.01 -0.03 -0.04 0.88 0.40 1x4aA9 ARG 35 H -0.00 0.17 0.13 -0.55 8.46 8.21 1x4aA9 ARG 35 HA -0.00 0.32 0.97 -0.75 4.34 4.87 1x4aA9 ARG 35 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 1x4aA9 ARG 35 HB3 0.01 -0.20 0.07 -0.04 1.80 1.63 1x4aA9 ARG 35 HG2 0.02 0.16 -0.45 -0.04 1.67 1.36 1x4aA9 ARG 35 HG3 0.03 0.04 -0.07 -0.04 1.67 1.63 1x4aA9 ARG 35 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1x4aA9 ARG 35 HD3 0.00 -0.15 0.09 -0.04 3.22 3.13 1x4aA9 THR 36 H -0.01 0.26 0.12 -0.55 8.28 8.10 1x4aA9 THR 36 HA -0.02 0.14 0.36 -0.75 4.39 4.12 1x4aA9 THR 36 HB -0.01 0.00 0.08 -0.04 4.32 4.35 1x4aA9 THR 36 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1x4aA9 LYS 37 H 0.00 0.07 -0.18 -0.55 8.42 7.76 1x4aA9 LYS 37 HA -0.00 0.17 0.52 -0.75 4.32 4.25 1x4aA9 LYS 37 HB2 -0.00 0.01 0.09 -0.04 1.87 1.93 1x4aA9 LYS 37 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 1x4aA9 LYS 37 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.42 1x4aA9 LYS 37 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1x4aA9 LYS 37 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1x4aA9 LYS 37 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1x4aA9 LYS 37 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1x4aA9 LYS 37 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1x4aA9 ASP 38 H 0.03 0.06 -0.13 -0.55 8.40 7.81 1x4aA9 ASP 38 HA 0.06 0.09 0.29 -0.75 4.63 4.32 1x4aA9 ASP 38 HB2 0.05 0.01 0.11 -0.04 2.71 2.84 1x4aA9 ASP 38 HB3 0.18 0.08 -0.01 -0.04 2.70 2.91 1x4aA9 ILE 39 H 0.02 0.39 -0.48 -0.55 8.25 7.63 1x4aA9 ILE 39 HA 0.07 0.08 0.41 -0.75 4.18 3.99 1x4aA9 ILE 39 HB 0.02 0.08 -0.02 -0.04 1.89 1.93 1x4aA9 ILE 39 HG12 -0.10 0.01 -0.07 -0.04 1.49 1.29 1x4aA9 ILE 39 HG13 -0.06 -0.02 0.01 -0.04 1.21 1.10 1x4aA9 ILE 39 HG23 0.17 -0.00 -0.07 -0.04 0.93 0.98 1x4aA9 ILE 39 HD13 -0.05 -0.03 -0.27 -0.04 0.88 0.48 1x4aA9 GLU 40 H 0.05 0.23 -0.46 -0.55 8.60 7.87 1x4aA9 GLU 40 HA 0.08 0.02 0.49 -0.75 4.29 4.13 1x4aA9 GLU 40 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 1x4aA9 GLU 40 HB3 0.01 0.03 0.36 -0.04 1.99 2.35 1x4aA9 GLU 40 HG2 -0.01 0.03 -0.23 -0.04 2.34 2.10 1x4aA9 GLU 40 HG3 0.07 -0.07 -0.15 -0.04 2.34 2.15 1x4aA9 ASP 41 H 0.03 0.67 0.04 -0.55 8.40 8.60 1x4aA9 ASP 41 HA -0.09 0.05 0.33 -0.75 4.63 4.17 1x4aA9 ASP 41 HB2 -0.11 -0.05 0.04 -0.04 2.71 2.55 1x4aA9 ASP 41 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 1x4aA9 VAL 42 H 0.12 0.14 -0.85 -0.55 8.24 7.11 1x4aA9 VAL 42 HA 0.05 0.08 0.46 -0.75 4.13 3.97 1x4aA9 VAL 42 HB 0.10 0.12 0.18 -0.04 2.12 2.47 1x4aA9 VAL 42 HG13 -0.30 -0.02 -0.11 -0.04 0.97 0.50 1x4aA9 VAL 42 HG23 0.16 -0.06 -0.04 -0.04 0.95 0.98 1x4aA9 PHE 43 H 0.36 0.49 0.04 -0.55 8.34 8.67 1x4aA9 PHE 43 HA 0.33 0.08 0.40 -0.75 4.62 4.68 1x4aA9 PHE 43 HB2 0.08 0.11 0.11 -0.04 3.15 3.40 1x4aA9 PHE 43 HB3 0.34 -0.07 -0.08 -0.04 3.06 3.20 1x4aA9 PHE 43 HD2 0.08 0.14 0.01 -0.04 7.28 7.47 1x4aA9 PHE 43 HE2 -0.06 0.00 -0.16 -0.04 7.38 7.12 1x4aA9 PHE 43 HZ -0.03 0.01 -0.11 -0.04 7.32 7.15 1x4aA9 TYR 44 H 0.35 0.60 -0.31 -0.55 8.29 8.38 1x4aA9 TYR 44 HA 0.12 0.13 0.34 -0.75 4.56 4.40 1x4aA9 TYR 44 HB2 0.05 -0.11 0.04 -0.04 3.06 3.00 1x4aA9 TYR 44 HB3 0.07 -0.04 0.10 -0.04 2.98 3.06 1x4aA9 TYR 44 HD2 0.02 0.04 -0.16 -0.04 7.15 7.01 1x4aA9 TYR 44 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.72 1x4aA9 LYS 45 H 0.24 0.35 -0.82 -0.55 8.42 7.64 1x4aA9 LYS 45 HA -0.06 -0.00 0.31 -0.75 4.32 3.82 1x4aA9 LYS 45 HB2 -0.09 -0.09 0.11 -0.04 1.87 1.75 1x4aA9 LYS 45 HB3 0.04 0.16 0.13 -0.04 1.79 2.08 1x4aA9 LYS 45 HG2 -0.21 0.04 0.02 -0.04 1.46 1.27 1x4aA9 LYS 45 HG3 -0.45 0.01 -0.23 -0.04 1.46 0.75 1x4aA9 LYS 45 HD2 -1.09 -0.04 -0.13 -0.04 1.69 0.39 1x4aA9 LYS 45 HD3 -0.45 -0.01 -0.10 -0.04 1.68 1.07 1x4aA9 LYS 45 HE2 -0.18 -0.04 0.01 -0.04 2.99 2.74 1x4aA9 LYS 45 HE3 -0.19 0.02 0.00 -0.04 2.99 2.78 1x4aA9 TYR 46 H 0.26 0.69 -0.46 -0.55 8.29 8.23 1x4aA9 TYR 46 HA -0.01 0.12 0.79 -0.75 4.56 4.70 1x4aA9 TYR 46 HB2 0.22 0.15 0.13 -0.04 3.06 3.53 1x4aA9 TYR 46 HB3 0.07 -0.14 -0.09 -0.04 2.98 2.78 1x4aA9 TYR 46 HD2 0.03 0.03 -0.01 -0.04 7.15 7.17 1x4aA9 TYR 46 HE2 -0.12 0.02 -0.02 -0.04 6.85 6.70 1x4aA9 GLY 47 H 0.26 0.20 -0.02 -0.55 8.43 8.32 1x4aA9 GLY 47 HA2 0.00 0.17 0.59 -0.51 4.01 4.25 1x4aA9 GLY 47 HA3 0.16 -0.14 0.34 -0.51 4.01 3.85 1x4aA9 ALA 48 H 0.08 0.08 0.20 -0.55 8.40 8.21 1x4aA9 ALA 48 HA 0.04 0.24 0.98 -0.75 4.34 4.85 1x4aA9 ALA 48 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1x4aA9 ILE 49 H -0.04 0.18 0.16 -0.55 8.25 8.00 1x4aA9 ILE 49 HA -0.36 0.22 0.97 -0.75 4.18 4.25 1x4aA9 ILE 49 HB -0.11 -0.01 0.05 -0.04 1.89 1.77 1x4aA9 ILE 49 HG12 -0.61 0.01 -0.12 -0.04 1.49 0.72 1x4aA9 ILE 49 HG13 -0.47 -0.05 -0.39 -0.04 1.21 0.26 1x4aA9 ILE 49 HG23 -0.20 0.03 -0.04 -0.04 0.93 0.68 1x4aA9 ILE 49 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1x4aA9 ARG 50 H -0.13 0.94 0.39 -0.55 8.46 9.11 1x4aA9 ARG 50 HA -0.03 0.16 0.78 -0.75 4.34 4.49 1x4aA9 ARG 50 HB2 -0.01 -0.03 -0.13 -0.04 1.90 1.69 1x4aA9 ARG 50 HB3 -0.02 0.02 -0.06 -0.04 1.80 1.70 1x4aA9 ARG 50 HG2 -0.01 -0.02 -0.20 -0.04 1.67 1.41 1x4aA9 ARG 50 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 1x4aA9 ARG 50 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 1x4aA9 ARG 50 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 1x4aA9 ASP 51 H -0.08 0.21 0.24 -0.55 8.40 8.23 1x4aA9 ASP 51 HA -0.03 0.09 0.41 -0.75 4.63 4.34 1x4aA9 ASP 51 HB2 -0.01 0.21 -0.16 -0.04 2.71 2.70 1x4aA9 ASP 51 HB3 -0.01 -0.04 -0.10 -0.04 2.70 2.50 1x4aA9 ILE 52 H -0.02 0.23 0.12 -0.55 8.25 8.03 1x4aA9 ILE 52 HA -0.01 0.35 1.08 -0.75 4.18 4.84 1x4aA9 ILE 52 HB -0.03 -0.04 0.09 -0.04 1.89 1.86 1x4aA9 ILE 52 HG12 -0.11 0.03 -0.09 -0.04 1.49 1.29 1x4aA9 ILE 52 HG13 -0.09 -0.15 -0.67 -0.04 1.21 0.26 1x4aA9 ILE 52 HG23 -0.03 0.00 -0.23 -0.04 0.93 0.63 1x4aA9 ILE 52 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.71 1x4aA9 ASP 53 H 0.08 0.75 0.27 -0.55 8.40 8.95 1x4aA9 ASP 53 HA 0.02 0.17 0.95 -0.75 4.63 5.02 1x4aA9 ASP 53 HB2 0.06 0.05 0.12 -0.04 2.71 2.90 1x4aA9 ASP 53 HB3 0.15 -0.06 0.15 -0.04 2.70 2.90 1x4aA9 LEU 54 H -0.01 0.24 0.16 -0.55 8.37 8.22 1x4aA9 LEU 54 HA -0.07 0.22 1.10 -0.75 4.35 4.85 1x4aA9 LEU 54 HB2 -0.06 -0.03 -0.16 -0.04 1.64 1.35 1x4aA9 LEU 54 HB3 -0.05 -0.04 0.08 -0.04 1.64 1.59 1x4aA9 LEU 54 HG -0.14 0.04 -0.44 -0.04 1.64 1.07 1x4aA9 LEU 54 HD13 -0.11 0.05 -0.33 -0.04 0.93 0.50 1x4aA9 LEU 54 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1x4aA9 LYS 55 H -0.42 0.63 0.24 -0.55 8.42 8.31 1x4aA9 LYS 55 HA -0.16 0.11 0.77 -0.75 4.32 4.28 1x4aA9 LYS 55 HB2 -1.68 0.03 0.17 -0.04 1.87 0.34 1x4aA9 LYS 55 HB3 -0.26 0.06 0.08 -0.04 1.79 1.62 1x4aA9 LYS 55 HG2 -0.03 -0.05 -0.21 -0.04 1.46 1.14 1x4aA9 LYS 55 HG3 0.18 -0.02 -0.08 -0.04 1.46 1.51 1x4aA9 LYS 55 HD2 0.22 0.04 -0.01 -0.04 1.69 1.90 1x4aA9 LYS 55 HD3 0.06 0.00 -0.03 -0.04 1.68 1.68 1x4aA9 LYS 55 HE2 0.12 -0.03 -0.06 -0.04 2.99 2.98 1x4aA9 LYS 55 HE3 0.37 0.00 -0.04 -0.04 2.99 3.28 1x4aA9 ASN 56 H -0.11 0.24 -0.02 -0.55 8.53 8.08 1x4aA9 ASN 56 HA -0.11 0.06 0.37 -0.75 4.76 4.34 1x4aA9 ASN 56 HB2 -0.06 -0.02 0.04 -0.04 2.88 2.80 1x4aA9 ASN 56 HB3 -0.04 0.01 0.04 -0.04 2.79 2.75 1x4aA9 ASN 56 HD21 -0.04 0.01 0.03 -0.04 7.03 6.99 1x4aA9 ASN 56 HD22 -0.02 0.04 0.07 -0.04 7.74 7.79 1x4aA9 ARG 57 H -0.02 0.08 0.12 -0.55 8.46 8.09 1x4aA9 ARG 57 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 1x4aA9 ARG 57 HB2 -0.01 -0.06 -0.35 -0.04 1.90 1.44 1x4aA9 ARG 57 HB3 0.01 0.05 0.25 -0.04 1.80 2.07 1x4aA9 ARG 57 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 1x4aA9 ARG 57 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 1x4aA9 ARG 57 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1x4aA9 ARG 57 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 1x4aA9 ARG 58 H 0.04 0.25 0.11 -0.55 8.46 8.31 1x4aA9 ARG 58 HA 0.08 -0.01 0.41 -0.75 4.34 4.06 1x4aA9 ARG 58 HB2 0.12 0.16 -0.58 -0.04 1.90 1.56 1x4aA9 ARG 58 HB3 0.32 0.13 -0.16 -0.04 1.80 2.05 1x4aA9 ARG 58 HG2 0.12 -0.12 0.18 -0.04 1.67 1.81 1x4aA9 ARG 58 HG3 0.21 0.01 0.04 -0.04 1.67 1.88 1x4aA9 ARG 58 HD2 0.37 0.01 -0.02 -0.04 3.22 3.55 1x4aA9 ARG 58 HD3 0.16 0.12 0.02 -0.04 3.22 3.48 1x4aA9 GLY 59 H 0.08 0.06 0.12 -0.55 8.43 8.14 1x4aA9 GLY 59 HA2 0.04 -0.00 0.42 -0.51 4.01 3.96 1x4aA9 GLY 59 HA3 0.04 -0.02 0.33 -0.51 4.01 3.86 1x4aA9 GLY 60 H 0.03 -0.01 0.19 -0.55 8.43 8.09 1x4aA9 GLY 60 HA2 0.02 -0.05 0.35 -0.51 4.01 3.83 1x4aA9 GLY 60 HA3 0.04 0.10 0.51 -0.51 4.01 4.15 1x4aA9 PRO 61 HA 0.02 0.13 0.53 -0.51 4.44 4.62 1x4aA9 PRO 61 HB2 0.02 -0.04 0.07 -0.04 2.28 2.29 1x4aA9 PRO 61 HB3 -0.02 0.05 0.14 -0.04 2.02 2.15 1x4aA9 PRO 61 HG2 0.04 -0.03 0.08 -0.04 2.03 2.08 1x4aA9 PRO 61 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 1x4aA9 PRO 61 HD2 0.04 0.13 0.22 -0.04 3.68 4.02 1x4aA9 PRO 61 HD3 0.02 0.05 0.22 -0.04 3.65 3.89 1x4aA9 PRO 62 HA 0.06 0.15 0.51 -0.51 4.44 4.65 1x4aA9 PRO 62 HB2 -0.05 -0.03 -0.13 -0.04 2.28 2.03 1x4aA9 PRO 62 HB3 -0.03 -0.02 0.03 -0.04 2.02 1.95 1x4aA9 PRO 62 HG2 -0.02 0.06 -0.25 -0.04 2.03 1.78 1x4aA9 PRO 62 HG3 -0.01 -0.03 -0.11 -0.04 2.03 1.84 1x4aA9 PRO 62 HD2 -0.01 0.19 0.19 -0.04 3.68 4.01 1x4aA9 PRO 62 HD3 -0.00 0.09 0.16 -0.04 3.65 3.85 1x4aA9 PHE 63 H -0.23 0.26 0.19 -0.55 8.34 8.01 1x4aA9 PHE 63 HA -0.17 0.31 0.98 -0.75 4.62 4.98 1x4aA9 PHE 63 HB2 -0.00 0.02 0.07 -0.04 3.15 3.19 1x4aA9 PHE 63 HB3 0.04 0.01 -0.05 -0.04 3.06 3.02 1x4aA9 PHE 63 HD2 0.23 0.12 -0.04 -0.04 7.28 7.55 1x4aA9 PHE 63 HE2 0.17 0.01 -0.04 -0.04 7.38 7.48 1x4aA9 PHE 63 HZ 0.10 -0.02 -0.01 -0.04 7.32 7.34 1x4aA9 ALA 64 H -0.26 0.55 0.35 -0.55 8.40 8.49 1x4aA9 ALA 64 HA 0.10 0.15 0.83 -0.75 4.34 4.67 1x4aA9 ALA 64 HB3 -0.06 -0.02 -0.25 -0.04 1.41 1.03 1x4aA9 PHE 65 H 0.32 0.70 0.39 -0.55 8.34 9.20 1x4aA9 PHE 65 HA 0.07 0.25 1.25 -0.75 4.62 5.43 1x4aA9 PHE 65 HB2 0.07 -0.09 0.22 -0.04 3.15 3.31 1x4aA9 PHE 65 HB3 0.09 0.05 -0.01 -0.04 3.06 3.16 1x4aA9 PHE 65 HD2 0.18 0.04 -0.09 -0.04 7.28 7.37 1x4aA9 PHE 65 HE2 0.28 0.00 -0.09 -0.04 7.38 7.54 1x4aA9 PHE 65 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 1x4aA9 VAL 66 H -0.01 0.63 0.39 -0.55 8.24 8.70 1x4aA9 VAL 66 HA -0.06 0.16 1.05 -0.75 4.13 4.52 1x4aA9 VAL 66 HB -0.25 0.03 0.10 -0.04 2.12 1.96 1x4aA9 VAL 66 HG13 -0.47 -0.01 -0.06 -0.04 0.97 0.38 1x4aA9 VAL 66 HG23 -0.21 -0.01 -0.16 -0.04 0.95 0.53 1x4aA9 GLU 67 H -0.09 0.49 0.40 -0.55 8.60 8.85 1x4aA9 GLU 67 HA 0.11 0.21 1.08 -0.75 4.29 4.94 1x4aA9 GLU 67 HB2 0.04 0.04 -0.03 -0.04 2.09 2.10 1x4aA9 GLU 67 HB3 -0.01 -0.16 0.16 -0.04 1.99 1.94 1x4aA9 GLU 67 HG2 0.03 0.03 -0.18 -0.04 2.34 2.18 1x4aA9 GLU 67 HG3 0.08 0.00 -0.09 -0.04 2.34 2.29 1x4aA9 PHE 68 H 0.30 0.56 0.12 -0.55 8.34 8.76 1x4aA9 PHE 68 HA -0.01 0.17 0.98 -0.75 4.62 5.01 1x4aA9 PHE 68 HB2 -0.01 0.23 0.21 -0.04 3.15 3.54 1x4aA9 PHE 68 HB3 -0.01 -0.08 0.11 -0.04 3.06 3.04 1x4aA9 PHE 68 HD2 -0.04 0.06 -0.04 -0.04 7.28 7.22 1x4aA9 PHE 68 HE2 -0.19 0.01 -0.16 -0.04 7.38 7.00 1x4aA9 PHE 68 HZ -0.07 -0.01 -0.11 -0.04 7.32 7.09 1x4aA9 GLU 69 H 0.11 0.30 0.22 -0.55 8.60 8.68 1x4aA9 GLU 69 HA 0.05 0.09 0.41 -0.75 4.29 4.09 1x4aA9 GLU 69 HB2 0.07 -0.05 0.18 -0.04 2.09 2.24 1x4aA9 GLU 69 HB3 0.04 0.01 -0.00 -0.04 1.99 2.00 1x4aA9 GLU 69 HG2 0.02 0.01 -0.11 -0.04 2.34 2.22 1x4aA9 GLU 69 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 1x4aA9 ASP 70 H 0.12 0.07 0.03 -0.55 8.40 8.08 1x4aA9 ASP 70 HA 0.04 0.34 1.00 -0.75 4.63 5.25 1x4aA9 ASP 70 HB2 0.04 -0.10 0.04 -0.04 2.71 2.65 1x4aA9 ASP 70 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72 1x4aA9 PRO 71 HA -0.03 0.19 0.43 -0.51 4.44 4.52 1x4aA9 PRO 71 HB2 -0.04 0.06 -0.08 -0.04 2.28 2.18 1x4aA9 PRO 71 HB3 -0.04 -0.01 -0.08 -0.04 2.02 1.85 1x4aA9 PRO 71 HG2 -0.02 0.06 0.08 -0.04 2.03 2.11 1x4aA9 PRO 71 HG3 -0.02 0.11 0.05 -0.04 2.03 2.14 1x4aA9 PRO 71 HD2 0.00 0.06 0.23 -0.04 3.68 3.94 1x4aA9 PRO 71 HD3 0.01 0.28 0.23 -0.04 3.65 4.13 1x4aA9 ARG 72 H -0.02 0.17 -0.02 -0.55 8.46 8.04 1x4aA9 ARG 72 HA -0.04 0.11 0.31 -0.75 4.34 3.97 1x4aA9 ARG 72 HB2 -0.01 -0.11 0.08 -0.04 1.90 1.83 1x4aA9 ARG 72 HB3 -0.01 0.10 -0.00 -0.04 1.80 1.85 1x4aA9 ARG 72 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 1x4aA9 ARG 72 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.68 1x4aA9 ARG 72 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1x4aA9 ARG 72 HD3 0.00 0.04 0.01 -0.04 3.22 3.24 1x4aA9 ASP 73 H -0.03 0.08 -0.23 -0.55 8.40 7.67 1x4aA9 ASP 73 HA -0.06 0.10 0.35 -0.75 4.63 4.26 1x4aA9 ASP 73 HB2 0.03 0.06 -0.14 -0.04 2.71 2.61 1x4aA9 ASP 73 HB3 0.04 0.07 0.01 -0.04 2.70 2.77 1x4aA9 ALA 74 H -0.21 0.19 -0.33 -0.55 8.40 7.51 1x4aA9 ALA 74 HA -1.42 -0.03 0.33 -0.75 4.34 2.46 1x4aA9 ALA 74 HB3 -0.14 0.12 0.16 -0.04 1.41 1.52 1x4aA9 GLU 75 H -0.26 0.59 -0.43 -0.55 8.60 7.95 1x4aA9 GLU 75 HA -0.75 0.08 0.57 -0.75 4.29 3.43 1x4aA9 GLU 75 HB2 -0.28 0.11 0.15 -0.04 2.09 2.04 1x4aA9 GLU 75 HB3 -0.99 -0.02 0.01 -0.04 1.99 0.95 1x4aA9 GLU 75 HG2 0.06 0.06 0.01 -0.04 2.34 2.43 1x4aA9 GLU 75 HG3 -0.02 -0.00 -0.04 -0.04 2.34 2.23 1x4aA9 ASP 76 H -0.25 0.48 0.17 -0.55 8.40 8.25 1x4aA9 ASP 76 HA -0.03 0.03 0.33 -0.75 4.63 4.20 1x4aA9 ASP 76 HB2 -0.06 -0.03 0.17 -0.04 2.71 2.74 1x4aA9 ASP 76 HB3 0.07 0.00 0.02 -0.04 2.70 2.76 1x4aA9 ALA 77 H -0.48 0.59 -0.66 -0.55 8.40 7.30 1x4aA9 ALA 77 HA -1.42 0.08 0.66 -0.75 4.34 2.91 1x4aA9 ALA 77 HB3 -0.56 0.03 -0.04 -0.04 1.41 0.80 1x4aA9 VAL 78 H -0.48 0.71 0.13 -0.55 8.24 8.05 1x4aA9 VAL 78 HA -0.05 -0.08 0.28 -0.75 4.13 3.53 1x4aA9 VAL 78 HB -0.54 0.22 0.21 -0.04 2.12 1.97 1x4aA9 VAL 78 HG13 -0.85 0.01 -0.00 -0.04 0.97 0.08 1x4aA9 VAL 78 HG23 -0.47 -0.02 -0.17 -0.04 0.95 0.25 1x4aA9 TYR 79 H -0.24 0.76 -0.38 -0.55 8.29 7.88 1x4aA9 TYR 79 HA -0.10 0.04 0.48 -0.75 4.56 4.23 1x4aA9 TYR 79 HB2 -0.08 0.03 0.00 -0.04 3.06 2.97 1x4aA9 TYR 79 HB3 -0.04 -0.06 -0.05 -0.04 2.98 2.79 1x4aA9 TYR 79 HD2 -0.09 -0.03 -0.21 -0.04 7.15 6.77 1x4aA9 TYR 79 HE2 0.04 -0.04 -0.04 -0.04 6.85 6.77 1x4aA9 GLY 80 H -0.09 0.14 -0.43 -0.55 8.43 7.51 1x4aA9 GLY 80 HA2 0.08 0.01 0.40 -0.51 4.01 3.99 1x4aA9 GLY 80 HA3 0.06 -0.01 0.40 -0.51 4.01 3.95 1x4aA9 ARG 81 H -0.16 0.22 0.07 -0.55 8.46 8.03 1x4aA9 ARG 81 HA -0.12 -0.03 0.20 -0.75 4.34 3.64 1x4aA9 ARG 81 HB2 -0.15 0.06 -0.04 -0.04 1.90 1.72 1x4aA9 ARG 81 HB3 -0.21 -0.10 -0.10 -0.04 1.80 1.36 1x4aA9 ARG 81 HG2 -0.33 0.04 0.01 -0.04 1.67 1.35 1x4aA9 ARG 81 HG3 -1.54 -0.07 -0.09 -0.04 1.67 -0.07 1x4aA9 ARG 81 HD2 -0.60 -0.06 -0.07 -0.04 3.22 2.44 1x4aA9 ARG 81 HD3 -0.60 0.02 -0.02 -0.04 3.22 2.58 1x4aA9 ASP 82 H 0.01 0.23 -0.75 -0.55 8.40 7.34 1x4aA9 ASP 82 HA 0.05 -0.35 0.40 -0.75 4.63 3.97 1x4aA9 ASP 82 HB2 0.02 0.21 0.25 -0.04 2.71 3.16 1x4aA9 ASP 82 HB3 0.04 0.22 0.08 -0.04 2.70 3.00 1x4aA9 GLY 83 H 0.08 -0.09 0.37 -0.55 8.43 8.23 1x4aA9 GLY 83 HA2 0.06 -0.03 0.41 -0.51 4.01 3.93 1x4aA9 GLY 83 HA3 0.06 0.14 0.92 -0.51 4.01 4.62 1x4aA9 TYR 84 H 0.17 -0.03 0.29 -0.55 8.29 8.17 1x4aA9 TYR 84 HA 0.02 0.15 0.82 -0.75 4.56 4.80 1x4aA9 TYR 84 HB2 -0.01 0.20 0.13 -0.04 3.06 3.35 1x4aA9 TYR 84 HB3 0.01 -0.12 0.06 -0.04 2.98 2.89 1x4aA9 TYR 84 HD2 0.04 0.03 -0.04 -0.04 7.15 7.14 1x4aA9 TYR 84 HE2 0.14 -0.04 -0.02 -0.04 6.85 6.88 1x4aA9 ASP 85 H -0.79 0.19 0.15 -0.55 8.40 7.40 1x4aA9 ASP 85 HA -0.15 0.41 1.09 -0.75 4.63 5.24 1x4aA9 ASP 85 HB2 -0.21 0.00 0.11 -0.04 2.71 2.57 1x4aA9 ASP 85 HB3 -0.21 -0.13 -0.06 -0.04 2.70 2.26 1x4aA9 TYR 86 H 0.00 0.72 0.22 -0.55 8.29 8.68 1x4aA9 TYR 86 HA -0.22 0.15 1.02 -0.75 4.56 4.75 1x4aA9 TYR 86 HB2 0.01 0.03 -0.09 -0.04 3.06 2.96 1x4aA9 TYR 86 HB3 0.03 0.06 0.12 -0.04 2.98 3.16 1x4aA9 TYR 86 HD2 0.18 0.02 -0.18 -0.04 7.15 7.13 1x4aA9 TYR 86 HE2 0.07 0.02 -0.07 -0.04 6.85 6.83 1x4aA9 ASP 87 H -0.39 0.23 0.14 -0.55 8.40 7.83 1x4aA9 ASP 87 HA -0.26 0.05 0.33 -0.75 4.63 4.00 1x4aA9 ASP 87 HB2 0.19 0.03 -0.47 -0.04 2.71 2.42 1x4aA9 ASP 87 HB3 -0.21 0.03 0.23 -0.04 2.70 2.72 1x4aA9 GLY 88 H -0.20 0.05 -0.54 -0.55 8.43 7.20 1x4aA9 GLY 88 HA2 -0.16 0.01 0.17 -0.51 4.01 3.53 1x4aA9 GLY 88 HA3 -0.26 0.14 0.54 -0.51 4.01 3.93 1x4aA9 TYR 89 H -0.06 0.34 -0.55 -0.55 8.29 7.47 1x4aA9 TYR 89 HA -0.00 0.14 0.74 -0.75 4.56 4.69 1x4aA9 TYR 89 HB2 0.07 0.22 0.06 -0.04 3.06 3.37 1x4aA9 TYR 89 HB3 0.03 0.04 -0.15 -0.04 2.98 2.86 1x4aA9 TYR 89 HD2 0.04 0.01 -0.06 -0.04 7.15 7.11 1x4aA9 TYR 89 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.76 1x4aA9 ARG 90 H 0.13 0.13 0.11 -0.55 8.46 8.29 1x4aA9 ARG 90 HA 0.04 0.23 0.87 -0.75 4.34 4.72 1x4aA9 ARG 90 HB2 0.05 -0.08 0.18 -0.04 1.90 2.01 1x4aA9 ARG 90 HB3 0.04 0.08 0.02 -0.04 1.80 1.89 1x4aA9 ARG 90 HG2 0.01 0.04 -0.10 -0.04 1.67 1.58 1x4aA9 ARG 90 HG3 0.03 -0.05 -0.03 -0.04 1.67 1.58 1x4aA9 ARG 90 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1x4aA9 ARG 90 HD3 0.03 0.08 -0.03 -0.04 3.22 3.26 1x4aA9 LEU 91 H 0.06 0.44 0.33 -0.55 8.37 8.66 1x4aA9 LEU 91 HA 0.04 0.43 0.80 -0.75 4.35 4.86 1x4aA9 LEU 91 HB2 0.12 -0.13 0.05 -0.04 1.64 1.64 1x4aA9 LEU 91 HB3 0.05 0.08 0.14 -0.04 1.64 1.88 1x4aA9 LEU 91 HG 0.11 -0.02 0.02 -0.04 1.64 1.70 1x4aA9 LEU 91 HD13 0.15 -0.05 -0.07 -0.04 0.93 0.91 1x4aA9 LEU 91 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 1x4aA9 ARG 92 H 0.01 0.70 0.13 -0.55 8.46 8.75 1x4aA9 ARG 92 HA 0.04 0.16 0.99 -0.75 4.34 4.77 1x4aA9 ARG 92 HB2 0.02 -0.01 -0.13 -0.04 1.90 1.74 1x4aA9 ARG 92 HB3 0.03 -0.07 0.02 -0.04 1.80 1.74 1x4aA9 ARG 92 HG2 0.03 0.04 -0.02 -0.04 1.67 1.68 1x4aA9 ARG 92 HG3 0.03 0.11 -0.06 -0.04 1.67 1.70 1x4aA9 ARG 92 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.12 1x4aA9 ARG 92 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.11 1x4aA9 VAL 93 H 0.04 0.14 0.11 -0.55 8.24 7.98 1x4aA9 VAL 93 HA 0.00 0.13 1.00 -0.75 4.13 4.51 1x4aA9 VAL 93 HB 0.05 0.06 0.12 -0.04 2.12 2.32 1x4aA9 VAL 93 HG13 0.10 0.03 -0.03 -0.04 0.97 1.03 1x4aA9 VAL 93 HG23 0.16 -0.03 -0.16 -0.04 0.95 0.88 1x4aA9 GLU 94 H 0.00 0.76 0.44 -0.55 8.60 9.26 1x4aA9 GLU 94 HA -0.09 0.12 0.57 -0.75 4.29 4.14 1x4aA9 GLU 94 HB2 0.07 -0.04 0.12 -0.04 2.09 2.20 1x4aA9 GLU 94 HB3 0.04 0.11 -0.12 -0.04 1.99 1.98 1x4aA9 GLU 94 HG2 0.19 0.05 -0.09 -0.04 2.34 2.44 1x4aA9 GLU 94 HG3 0.19 0.03 -0.20 -0.04 2.34 2.32 1x4aA9 PHE 95 H 0.10 0.13 0.15 -0.55 8.34 8.17 1x4aA9 PHE 95 HA 0.08 0.07 0.73 -0.75 4.62 4.75 1x4aA9 PHE 95 HB2 0.07 -0.05 0.09 -0.04 3.15 3.21 1x4aA9 PHE 95 HB3 0.05 0.10 -0.11 -0.04 3.06 3.07 1x4aA9 PHE 95 HD2 0.08 0.06 0.10 -0.04 7.28 7.49 1x4aA9 PHE 95 HE2 0.02 0.10 -0.03 -0.04 7.38 7.43 1x4aA9 PHE 95 HZ -0.25 -0.12 -0.11 -0.04 7.32 6.80 1x4aA9 PRO 96 HA 0.02 0.01 0.53 -0.51 4.44 4.49 1x4aA9 PRO 96 HB2 0.21 0.12 0.05 -0.04 2.28 2.62 1x4aA9 PRO 96 HB3 0.38 -0.02 0.03 -0.04 2.02 2.36 1x4aA9 PRO 96 HG2 0.21 0.08 0.03 -0.04 2.03 2.31 1x4aA9 PRO 96 HG3 0.40 -0.03 -0.15 -0.04 2.03 2.21 1x4aA9 PRO 96 HD2 0.32 0.20 0.16 -0.04 3.68 4.32 1x4aA9 PRO 96 HD3 0.37 -0.03 0.28 -0.04 3.65 4.23 1x4aA9 ARG 97 H 0.01 0.18 0.19 -0.55 8.46 8.29 1x4aA9 ARG 97 HA 0.04 0.06 0.22 -0.75 4.34 3.90 1x4aA9 ARG 97 HB2 -0.02 -0.02 0.15 -0.04 1.90 1.97 1x4aA9 ARG 97 HB3 -0.01 -0.02 -0.06 -0.04 1.80 1.67 1x4aA9 ARG 97 HG2 0.02 0.04 0.03 -0.04 1.67 1.72 1x4aA9 ARG 97 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1x4aA9 ARG 97 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1x4aA9 ARG 97 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 1x4aA9 SER 98 H 0.00 -0.04 -0.28 -0.55 8.46 7.60 1x4aA9 SER 98 HA -0.00 -0.04 0.33 -0.75 4.49 4.02 1x4aA9 SER 98 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 1x4aA9 SER 98 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.89 1x4aA9 GLY 99 H -0.01 0.03 0.09 -0.55 8.43 8.00 1x4aA9 GLY 99 HA2 -0.01 -0.11 0.39 -0.51 4.01 3.76 1x4aA9 GLY 99 HA3 -0.01 0.22 0.55 -0.51 4.01 4.27 1x4aA9 ARG 100 H -0.01 0.08 0.16 -0.55 8.46 8.14 1x4aA9 ARG 100 HA -0.01 0.12 0.63 -0.75 4.34 4.32 1x4aA9 ARG 100 HB2 -0.01 -0.02 0.16 -0.04 1.90 1.99 1x4aA9 ARG 100 HB3 -0.01 0.00 -0.02 -0.04 1.80 1.73 1x4aA9 ARG 100 HG2 -0.01 0.02 0.07 -0.04 1.67 1.71 1x4aA9 ARG 100 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 1x4aA9 ARG 100 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1x4aA9 ARG 100 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 1x4aA9 GLY 101 H -0.01 0.13 0.05 -0.55 8.43 8.04 1x4aA9 GLY 101 HA2 -0.02 0.13 0.65 -0.51 4.01 4.27 1x4aA9 GLY 101 HA3 -0.02 0.07 0.34 -0.51 4.01 3.90 1x4aA9 THR 102 H -0.01 0.20 0.10 -0.55 8.28 8.02 1x4aA9 THR 102 HA -0.01 0.22 1.00 -0.75 4.39 4.85 1x4aA9 THR 102 HB -0.01 -0.02 -0.05 -0.04 4.32 4.20 1x4aA9 THR 102 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.15 1x4aA9 GLY 103 H -0.01 0.33 0.24 -0.55 8.43 8.45 1x4aA9 GLY 103 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 1x4aA9 GLY 103 HA3 -0.01 0.09 0.38 -0.51 4.01 3.95 1x4aA9 SER 104 H -0.01 0.35 0.24 -0.55 8.46 8.49 1x4aA9 SER 104 HA -0.00 0.09 0.42 -0.75 4.49 4.25 1x4aA9 SER 104 HB2 -0.00 0.04 -0.37 -0.04 3.95 3.58 1x4aA9 SER 104 HB3 -0.00 0.00 -0.10 -0.04 3.93 3.79 1x4aA9 GLY 105 H -0.00 0.15 0.01 -0.55 8.43 8.04 1x4aA9 GLY 105 HA2 -0.00 0.12 0.57 -0.51 4.01 4.19 1x4aA9 GLY 105 HA3 -0.00 0.03 0.37 -0.51 4.01 3.90 1x4aA9 PRO 106 HA -0.00 0.09 0.57 -0.51 4.44 4.59 1x4aA9 PRO 106 HB2 -0.00 0.09 0.04 -0.04 2.28 2.37 1x4aA9 PRO 106 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 1x4aA9 PRO 106 HG2 -0.00 0.05 0.02 -0.04 2.03 2.05 1x4aA9 PRO 106 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1x4aA9 PRO 106 HD2 -0.00 0.13 0.16 -0.04 3.68 3.93 1x4aA9 PRO 106 HD3 -0.00 0.07 0.05 -0.04 3.65 3.73 1x4aA9 SER 107 H -0.00 0.20 0.24 -0.55 8.46 8.35 1x4aA9 SER 107 HA -0.00 0.20 0.80 -0.75 4.49 4.73 1x4aA9 SER 107 HB2 -0.00 -0.04 0.00 -0.04 3.95 3.87 1x4aA9 SER 107 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 1x4aA9 SER 108 H -0.00 0.36 0.22 -0.55 8.46 8.49 1x4aA9 SER 108 HA -0.00 0.10 0.60 -0.75 4.49 4.44 1x4aA9 SER 108 HB2 -0.00 -0.09 0.08 -0.04 3.95 3.90 1x4aA9 SER 108 HB3 -0.00 0.09 -0.05 -0.04 3.93 3.93 1x4aA9 GLY 109 H -0.00 0.09 0.06 -0.55 8.43 8.03 1x4aA9 GLY 109 HA2 -0.00 0.13 0.25 -0.51 4.01 3.88 1x4aA9 GLY 109 HA3 -0.00 0.06 0.21 -0.51 4.01 3.77