============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 3 1.000 -70.784 1.509 -28.301 -99.200 -91.000 PHE 9 1.000 -55.469 -1.079 -33.108 -99.200 -91.000 TYR 27 0.840 -53.844 13.130 -19.527 -99.200 -91.000 PHE 39 1.000 -43.769 -6.810 -19.013 -99.200 -91.000 TYR 50 0.840 -53.161 -4.759 -29.866 -99.200 -91.000 TRP 54 1.040 -58.525 6.595 -27.082 -99.200 -91.000 TRP6 54 1.020 -59.824 4.618 -27.176 -99.200 -91.000 TRP 57 1.040 -61.213 12.252 -26.689 -99.200 -91.000 TRP6 57 1.020 -61.598 14.035 -25.187 -99.200 -91.000 HIS 59 0.900 -51.430 11.186 -31.995 -99.200 -91.000 HIS 61 0.900 -56.770 13.902 -23.877 -99.200 -91.000 TRP 64 1.040 -49.066 2.149 -23.992 -99.200 -91.000 TRP6 64 1.020 -48.084 1.106 -25.877 -99.200 -91.000 TYR 84 0.840 -51.290 -2.744 -35.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b2yC1 GLU 11 HA 0.04 -0.01 0.14 -0.75 4.29 3.71 2b2yC1 GLU 12 H 0.11 0.13 -0.02 -0.55 8.60 8.28 2b2yC1 GLU 12 HA 0.07 0.22 0.83 -0.75 4.29 4.65 2b2yC1 GLU 12 HB2 0.05 -0.03 0.15 -0.04 2.09 2.22 2b2yC1 GLU 12 HB3 0.05 0.01 0.14 -0.04 1.99 2.16 2b2yC1 GLU 12 HG2 0.04 0.07 -0.37 -0.04 2.34 2.04 2b2yC1 GLU 12 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.27 2b2yC1 PHE 13 H 0.36 0.19 -0.37 -0.55 8.34 7.97 2b2yC1 PHE 13 HA 0.01 -0.00 0.37 -0.75 4.62 4.24 2b2yC1 PHE 13 HB2 0.02 -0.03 0.07 -0.04 3.15 3.17 2b2yC1 PHE 13 HB3 0.04 -0.02 -0.04 -0.04 3.06 3.00 2b2yC1 PHE 13 HD2 0.03 -0.16 0.01 -0.04 7.28 7.11 2b2yC1 PHE 13 HE2 0.02 -0.10 -0.00 -0.04 7.38 7.26 2b2yC1 PHE 13 HZ 0.02 -0.10 0.04 -0.04 7.32 7.24 2b2yC1 GLU 14 H -0.06 0.11 0.16 -0.55 8.60 8.26 2b2yC1 GLU 14 HA 0.09 0.13 0.55 -0.75 4.29 4.31 2b2yC1 GLU 14 HB2 -0.17 0.01 0.09 -0.04 2.09 1.98 2b2yC1 GLU 14 HB3 -0.18 -0.06 -0.02 -0.04 1.99 1.70 2b2yC1 GLU 14 HG2 -0.16 0.06 0.07 -0.04 2.34 2.28 2b2yC1 GLU 14 HG3 -0.51 -0.04 0.02 -0.04 2.34 1.77 2b2yC1 THR 15 H 0.31 0.18 0.19 -0.55 8.28 8.41 2b2yC1 THR 15 HA 0.21 0.19 1.17 -0.75 4.39 5.20 2b2yC1 THR 15 HB 0.16 -0.07 0.11 -0.04 4.32 4.48 2b2yC1 THR 15 HG23 0.09 0.01 -0.26 -0.04 1.22 1.02 2b2yC1 ILE 16 H 0.10 0.50 0.14 -0.55 8.25 8.45 2b2yC1 ILE 16 HA -0.45 0.01 0.47 -0.75 4.18 3.45 2b2yC1 ILE 16 HB -0.51 -0.05 -0.07 -0.04 1.89 1.23 2b2yC1 ILE 16 HG12 -0.28 -0.04 -0.27 -0.04 1.49 0.85 2b2yC1 ILE 16 HG13 -0.15 0.05 -0.55 -0.04 1.21 0.51 2b2yC1 ILE 16 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 2b2yC1 ILE 16 HD13 -0.73 -0.04 -0.27 -0.04 0.88 -0.21 2b2yC1 GLU 17 H -0.25 0.47 0.39 -0.55 8.60 8.66 2b2yC1 GLU 17 HA -0.03 0.12 0.72 -0.75 4.29 4.35 2b2yC1 GLU 17 HB2 0.00 -0.09 -0.12 -0.04 2.09 1.85 2b2yC1 GLU 17 HB3 -0.10 0.16 -0.06 -0.04 1.99 1.95 2b2yC1 GLU 17 HG2 -0.03 0.02 -0.35 -0.04 2.34 1.94 2b2yC1 GLU 17 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.25 2b2yC1 ARG 18 H -0.30 0.38 0.26 -0.55 8.46 8.24 2b2yC1 ARG 18 HA -0.06 0.14 0.60 -0.75 4.34 4.27 2b2yC1 ARG 18 HB2 -0.05 0.07 -0.24 -0.04 1.90 1.64 2b2yC1 ARG 18 HB3 -0.12 -0.08 -0.07 -0.04 1.80 1.50 2b2yC1 ARG 18 HG2 -0.06 0.17 -0.16 -0.04 1.67 1.58 2b2yC1 ARG 18 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 2b2yC1 ARG 18 HD2 -0.00 -0.07 -0.09 -0.04 3.22 3.02 2b2yC1 ARG 18 HD3 -0.01 0.05 -0.10 -0.04 3.22 3.12 2b2yC1 PHE 19 H 0.05 0.23 0.11 -0.55 8.34 8.18 2b2yC1 PHE 19 HA -0.42 0.12 0.77 -0.75 4.62 4.34 2b2yC1 PHE 19 HB2 -0.62 0.04 0.15 -0.04 3.15 2.68 2b2yC1 PHE 19 HB3 -1.19 0.04 -0.03 -0.04 3.06 1.84 2b2yC1 PHE 19 HD2 -0.44 0.01 -0.11 -0.04 7.28 6.70 2b2yC1 PHE 19 HE2 -0.54 -0.06 -0.26 -0.04 7.38 6.49 2b2yC1 PHE 19 HZ -0.28 -0.08 -0.12 -0.04 7.32 6.79 2b2yC1 MET 20 H -0.33 0.65 0.33 -0.55 8.47 8.57 2b2yC1 MET 20 HA -0.08 0.18 0.82 -0.75 4.52 4.68 2b2yC1 MET 20 HB2 -0.28 -0.02 0.00 -0.04 2.15 1.81 2b2yC1 MET 20 HB3 -0.10 -0.01 0.01 -0.04 2.03 1.89 2b2yC1 MET 20 HG2 -0.31 0.03 -0.11 -0.04 2.63 2.20 2b2yC1 MET 20 HG3 -0.24 -0.03 -0.11 -0.04 2.56 2.13 2b2yC1 MET 20 HE3 0.12 -0.00 -0.01 -0.04 2.10 2.17 2b2yC1 ASP 21 H -0.17 0.23 0.27 -0.55 8.40 8.18 2b2yC1 ASP 21 HA 0.14 0.19 0.62 -0.75 4.63 4.82 2b2yC1 ASP 21 HB2 -0.09 -0.05 -0.33 -0.04 2.71 2.20 2b2yC1 ASP 21 HB3 0.12 -0.03 -0.08 -0.04 2.70 2.66 2b2yC1 CYS 22 H 0.32 0.34 0.25 -0.55 8.50 8.86 2b2yC1 CYS 22 HA 0.44 0.20 0.96 -0.75 4.58 5.42 2b2yC1 CYS 22 HB2 0.63 0.03 -0.19 -0.04 2.97 3.40 2b2yC1 CYS 22 HB3 0.30 0.01 0.01 -0.04 2.97 3.24 2b2yC1 ARG 23 H 0.07 0.58 0.40 -0.55 8.46 8.96 2b2yC1 ARG 23 HA -0.00 0.08 0.48 -0.75 4.34 4.15 2b2yC1 ARG 23 HB2 -0.22 0.04 0.09 -0.04 1.90 1.77 2b2yC1 ARG 23 HB3 -0.15 0.08 -0.29 -0.04 1.80 1.39 2b2yC1 ARG 23 HG2 -0.62 -0.04 -0.17 -0.04 1.67 0.81 2b2yC1 ARG 23 HG3 -0.48 -0.02 -0.63 -0.04 1.67 0.50 2b2yC1 ARG 23 HD2 -0.77 0.07 -0.14 -0.04 3.22 2.34 2b2yC1 ARG 23 HD3 -2.14 -0.01 -0.17 -0.04 3.22 0.85 2b2yC1 ILE 24 H -0.06 0.22 0.15 -0.55 8.25 8.01 2b2yC1 ILE 24 HA -0.11 0.19 0.80 -0.75 4.18 4.31 2b2yC1 ILE 24 HB 0.13 0.02 -0.06 -0.04 1.89 1.94 2b2yC1 ILE 24 HG12 0.05 0.02 0.04 -0.04 1.49 1.56 2b2yC1 ILE 24 HG13 0.01 -0.07 0.14 -0.04 1.21 1.25 2b2yC1 ILE 24 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 2b2yC1 ILE 24 HD13 0.13 0.00 0.13 -0.04 0.88 1.10 2b2yC1 GLY 25 H -0.34 0.79 0.27 -0.55 8.43 8.61 2b2yC1 GLY 25 HA2 -1.29 0.21 0.86 -0.51 4.01 3.28 2b2yC1 GLY 25 HA3 -0.65 0.04 0.20 -0.51 4.01 3.09 2b2yC1 ARG 26 H -1.03 0.16 0.11 -0.55 8.46 7.15 2b2yC1 ARG 26 HA -0.19 0.23 0.34 -0.75 4.34 3.97 2b2yC1 ARG 26 HB2 0.03 -0.00 0.13 -0.04 1.90 2.01 2b2yC1 ARG 26 HB3 -0.20 -0.01 0.11 -0.04 1.80 1.67 2b2yC1 ARG 26 HG2 -0.04 0.09 -0.31 -0.04 1.67 1.37 2b2yC1 ARG 26 HG3 0.06 0.00 -0.01 -0.04 1.67 1.68 2b2yC1 ARG 26 HD2 -0.01 0.32 0.04 -0.04 3.22 3.54 2b2yC1 ARG 26 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.13 2b2yC1 LYS 27 H -0.03 0.08 -0.23 -0.55 8.42 7.69 2b2yC1 LYS 27 HA -0.07 -0.01 0.32 -0.75 4.32 3.80 2b2yC1 LYS 27 HB2 -0.00 -0.25 0.14 -0.04 1.87 1.72 2b2yC1 LYS 27 HB3 -0.00 0.10 0.10 -0.04 1.79 1.95 2b2yC1 LYS 27 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 2b2yC1 LYS 27 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 2b2yC1 LYS 27 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 2b2yC1 LYS 27 HD3 0.00 0.06 -0.01 -0.04 1.68 1.70 2b2yC1 LYS 27 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2b2yC1 LYS 27 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 2b2yC1 GLY 28 H -0.05 0.06 0.07 -0.55 8.43 7.98 2b2yC1 GLY 28 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.74 2b2yC1 GLY 28 HA3 -0.02 0.23 0.68 -0.51 4.01 4.39 2b2yC1 ALA 29 H -0.10 0.58 -0.29 -0.55 8.40 8.05 2b2yC1 ALA 29 HA -0.05 0.15 0.51 -0.75 4.34 4.20 2b2yC1 ALA 29 HB3 -0.17 0.03 -0.10 -0.04 1.41 1.13 2b2yC1 THR 30 H -0.01 0.52 -0.44 -0.55 8.28 7.81 2b2yC1 THR 30 HA 0.11 0.20 0.68 -0.75 4.39 4.62 2b2yC1 THR 30 HB 0.09 0.05 0.07 -0.04 4.32 4.49 2b2yC1 THR 30 HG23 0.03 -0.04 -0.48 -0.04 1.22 0.69 2b2yC1 GLY 31 H 0.11 0.58 0.23 -0.55 8.43 8.80 2b2yC1 GLY 31 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 2b2yC1 GLY 31 HA3 0.01 0.12 0.63 -0.51 4.01 4.26 2b2yC1 ALA 32 H -0.05 0.18 0.16 -0.55 8.40 8.15 2b2yC1 ALA 32 HA -0.08 0.07 0.39 -0.75 4.34 3.96 2b2yC1 ALA 32 HB3 -0.06 0.03 0.11 -0.04 1.41 1.44 2b2yC1 THR 33 H -0.02 0.15 -0.28 -0.55 8.28 7.58 2b2yC1 THR 33 HA -0.04 0.05 0.34 -0.75 4.39 3.98 2b2yC1 THR 33 HB -0.02 0.08 0.06 -0.04 4.32 4.40 2b2yC1 THR 33 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.17 2b2yC1 THR 34 H -0.00 0.51 -0.60 -0.55 8.28 7.63 2b2yC1 THR 34 HA 0.04 0.23 0.87 -0.75 4.39 4.78 2b2yC1 THR 34 HB 0.40 -0.05 0.09 -0.04 4.32 4.71 2b2yC1 THR 34 HG23 0.08 0.03 -0.36 -0.04 1.22 0.93 2b2yC1 THR 35 H -0.15 0.36 -0.11 -0.55 8.28 7.83 2b2yC1 THR 35 HA -0.19 0.33 0.39 -0.75 4.39 4.16 2b2yC1 THR 35 HB -1.08 0.03 0.21 -0.04 4.32 3.43 2b2yC1 THR 35 HG23 -0.28 0.07 0.07 -0.04 1.22 1.03 2b2yC1 ILE 36 H -0.21 0.35 0.26 -0.55 8.25 8.10 2b2yC1 ILE 36 HA -0.03 0.15 0.48 -0.75 4.18 4.03 2b2yC1 ILE 36 HB -0.02 0.07 0.19 -0.04 1.89 2.09 2b2yC1 ILE 36 HG12 0.03 0.04 0.06 -0.04 1.49 1.58 2b2yC1 ILE 36 HG13 0.03 -0.01 0.02 -0.04 1.21 1.21 2b2yC1 ILE 36 HG23 0.05 0.01 -0.00 -0.04 0.93 0.95 2b2yC1 ILE 36 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 2b2yC1 TYR 37 H -0.46 0.14 -0.07 -0.55 8.29 7.36 2b2yC1 TYR 37 HA -0.01 0.15 0.53 -0.75 4.56 4.47 2b2yC1 TYR 37 HB2 -0.02 0.05 -0.02 -0.04 3.06 3.03 2b2yC1 TYR 37 HB3 -0.04 0.02 0.05 -0.04 2.98 2.96 2b2yC1 TYR 37 HD2 -0.08 0.01 -0.06 -0.04 7.15 6.98 2b2yC1 TYR 37 HE2 -0.28 0.01 -0.11 -0.04 6.85 6.42 2b2yC1 ALA 38 H -0.42 0.08 -0.26 -0.55 8.40 7.26 2b2yC1 ALA 38 HA 0.05 0.06 0.42 -0.75 4.34 4.12 2b2yC1 ALA 38 HB3 -0.09 0.03 0.01 -0.04 1.41 1.32 2b2yC1 VAL 39 H -0.07 0.41 -0.44 -0.55 8.24 7.59 2b2yC1 VAL 39 HA -0.01 0.25 0.26 -0.75 4.13 3.87 2b2yC1 VAL 39 HB -0.01 0.07 0.05 -0.04 2.12 2.20 2b2yC1 VAL 39 HG13 0.01 -0.04 -0.24 -0.04 0.97 0.66 2b2yC1 VAL 39 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 2b2yC1 GLU 40 H 0.02 0.35 -0.28 -0.55 8.60 8.15 2b2yC1 GLU 40 HA 0.02 0.07 0.52 -0.75 4.29 4.14 2b2yC1 GLU 40 HB2 0.05 0.04 0.09 -0.04 2.09 2.22 2b2yC1 GLU 40 HB3 0.03 -0.04 0.09 -0.04 1.99 2.03 2b2yC1 GLU 40 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 2b2yC1 GLU 40 HG3 0.03 0.28 0.12 -0.04 2.34 2.72 2b2yC1 ALA 41 H 0.03 0.15 -0.52 -0.55 8.40 7.52 2b2yC1 ALA 41 HA 0.02 0.15 0.84 -0.75 4.34 4.60 2b2yC1 ALA 41 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 2b2yC1 ASP 42 H 0.01 0.69 0.15 -0.55 8.40 8.70 2b2yC1 ASP 42 HA 0.01 0.14 0.88 -0.75 4.63 4.90 2b2yC1 ASP 42 HB2 0.00 0.15 0.08 -0.04 2.71 2.91 2b2yC1 ASP 42 HB3 0.00 -0.07 0.13 -0.04 2.70 2.73 2b2yC1 GLY 43 H 0.01 0.20 -0.15 -0.55 8.43 7.94 2b2yC1 GLY 43 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 2b2yC1 GLY 43 HA3 0.00 0.13 0.70 -0.51 4.01 4.34 2b2yC1 ASP 44 H -0.00 0.09 0.16 -0.55 8.40 8.10 2b2yC1 ASP 44 HA -0.01 0.24 0.62 -0.75 4.63 4.73 2b2yC1 ASP 44 HB2 -0.00 0.07 0.12 -0.04 2.71 2.85 2b2yC1 ASP 44 HB3 -0.01 -0.05 0.18 -0.04 2.70 2.78 2b2yC1 PRO 45 HA -0.02 0.14 0.43 -0.51 4.44 4.48 2b2yC1 PRO 45 HB2 -0.04 -0.01 -0.00 -0.04 2.28 2.18 2b2yC1 PRO 45 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 2b2yC1 PRO 45 HG2 -0.05 -0.03 -0.10 -0.04 2.03 1.80 2b2yC1 PRO 45 HG3 -0.02 0.03 -0.18 -0.04 2.03 1.83 2b2yC1 PRO 45 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 2b2yC1 PRO 45 HD3 -0.02 0.42 0.22 -0.04 3.65 4.22 2b2yC1 ASN 46 H -0.07 0.09 -0.44 -0.55 8.53 7.57 2b2yC1 ASN 46 HA -0.11 0.12 0.77 -0.75 4.76 4.78 2b2yC1 ASN 46 HB2 -0.25 0.03 -0.01 -0.04 2.88 2.60 2b2yC1 ASN 46 HB3 -0.17 0.06 -0.03 -0.04 2.79 2.61 2b2yC1 ASN 46 HD21 -0.22 0.03 0.02 -0.04 7.03 6.81 2b2yC1 ASN 46 HD22 -0.20 0.05 -0.04 -0.04 7.74 7.51 2b2yC1 ALA 47 H -0.02 0.29 -0.33 -0.55 8.40 7.79 2b2yC1 ALA 47 HA -0.00 0.01 0.32 -0.75 4.34 3.91 2b2yC1 ALA 47 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2b2yC1 GLY 48 H 0.02 0.09 0.03 -0.55 8.43 8.03 2b2yC1 GLY 48 HA2 0.02 0.21 0.83 -0.51 4.01 4.55 2b2yC1 GLY 48 HA3 0.01 -0.05 0.39 -0.51 4.01 3.85 2b2yC1 PHE 49 H 0.15 0.48 -0.30 -0.55 8.34 8.11 2b2yC1 PHE 49 HA -0.04 0.01 0.35 -0.75 4.62 4.19 2b2yC1 PHE 49 HB2 -0.07 -0.04 0.10 -0.04 3.15 3.10 2b2yC1 PHE 49 HB3 -0.09 0.14 0.13 -0.04 3.06 3.20 2b2yC1 PHE 49 HD2 -0.07 0.04 -0.10 -0.04 7.28 7.10 2b2yC1 PHE 49 HE2 -0.06 0.20 -0.04 -0.04 7.38 7.44 2b2yC1 PHE 49 HZ -0.06 -0.06 -0.24 -0.04 7.32 6.92 2b2yC1 GLU 50 H -1.71 0.30 0.24 -0.55 8.60 6.89 2b2yC1 GLU 50 HA -0.55 0.06 0.30 -0.75 4.29 3.34 2b2yC1 GLU 50 HB2 -0.17 0.46 0.37 -0.04 2.09 2.70 2b2yC1 GLU 50 HB3 -0.24 -0.09 -0.02 -0.04 1.99 1.59 2b2yC1 GLU 50 HG2 -0.10 0.05 0.09 -0.04 2.34 2.33 2b2yC1 GLU 50 HG3 -0.17 -0.19 0.16 -0.04 2.34 2.10 2b2yC1 LYS 51 H -0.25 0.16 0.14 -0.55 8.42 7.92 2b2yC1 LYS 51 HA -0.22 0.15 0.38 -0.75 4.32 3.86 2b2yC1 LYS 51 HB2 -0.06 0.03 0.12 -0.04 1.87 1.91 2b2yC1 LYS 51 HB3 -0.09 -0.03 0.16 -0.04 1.79 1.79 2b2yC1 LYS 51 HG2 -0.08 -0.02 -0.02 -0.04 1.46 1.29 2b2yC1 LYS 51 HG3 -0.07 0.04 -0.14 -0.04 1.46 1.25 2b2yC1 LYS 51 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 2b2yC1 LYS 51 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.60 2b2yC1 LYS 51 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2b2yC1 LYS 51 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 2b2yC1 ASN 52 H -0.24 -0.00 -0.71 -0.55 8.53 7.03 2b2yC1 ASN 52 HA -0.09 0.01 0.33 -0.75 4.76 4.25 2b2yC1 LYS 53 H -0.21 0.41 -0.31 -0.55 8.42 7.75 2b2yC1 LYS 53 HA -0.04 0.09 0.51 -0.75 4.32 4.13 2b2yC1 LYS 53 HB2 -0.05 0.05 -0.27 -0.04 1.87 1.55 2b2yC1 LYS 53 HB3 -0.04 -0.03 -0.10 -0.04 1.79 1.59 2b2yC1 LYS 53 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 2b2yC1 LYS 53 HG3 -0.01 0.00 0.14 -0.04 1.46 1.55 2b2yC1 LYS 53 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 2b2yC1 LYS 53 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2b2yC1 LYS 53 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2b2yC1 LYS 53 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2b2yC1 GLU 54 H 0.01 0.30 0.11 -0.55 8.60 8.48 2b2yC1 GLU 54 HA 0.12 0.37 -0.14 -0.75 4.29 3.89 2b2yC1 GLU 54 HB2 0.05 -0.09 -0.10 -0.04 2.09 1.90 2b2yC1 GLU 54 HB3 0.06 0.12 -0.21 -0.04 1.99 1.91 2b2yC1 GLU 54 HG2 0.01 0.00 0.02 -0.04 2.34 2.34 2b2yC1 GLU 54 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 2b2yC1 PRO 55 HA 0.03 -0.04 0.41 -0.51 4.44 4.34 2b2yC1 PRO 55 HB2 0.06 0.07 0.12 -0.04 2.28 2.49 2b2yC1 PRO 55 HB3 0.02 0.07 0.19 -0.04 2.02 2.25 2b2yC1 PRO 55 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 2b2yC1 PRO 55 HG3 0.01 0.00 0.12 -0.04 2.03 2.12 2b2yC1 PRO 55 HD2 0.02 0.15 -0.20 -0.04 3.68 3.62 2b2yC1 PRO 55 HD3 0.02 0.10 0.45 -0.04 3.65 4.17 2b2yC1 GLY 56 H 0.04 0.20 0.04 -0.55 8.43 8.16 2b2yC1 GLY 56 HA2 0.16 0.20 0.53 -0.51 4.01 4.39 2b2yC1 GLY 56 HA3 0.20 0.12 0.37 -0.51 4.01 4.18 2b2yC1 GLU 57 H -0.13 0.79 0.21 -0.55 8.60 8.91 2b2yC1 GLU 57 HA -0.02 0.21 0.95 -0.75 4.29 4.68 2b2yC1 GLU 57 HB2 -0.04 0.02 0.08 -0.04 2.09 2.11 2b2yC1 GLU 57 HB3 -0.02 0.01 -0.07 -0.04 1.99 1.87 2b2yC1 GLU 57 HG2 -0.09 -0.00 -0.14 -0.04 2.34 2.07 2b2yC1 GLU 57 HG3 -0.11 0.07 -0.29 -0.04 2.34 1.96 2b2yC1 ILE 58 H -0.05 0.11 0.20 -0.55 8.25 7.97 2b2yC1 ILE 58 HA -0.13 0.26 0.81 -0.75 4.18 4.37 2b2yC1 ILE 58 HB -0.05 0.01 0.12 -0.04 1.89 1.93 2b2yC1 ILE 58 HG12 -0.09 0.04 -0.01 -0.04 1.49 1.38 2b2yC1 ILE 58 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.13 2b2yC1 ILE 58 HG23 -0.05 -0.03 0.11 -0.04 0.93 0.92 2b2yC1 ILE 58 HD13 -0.60 0.02 -0.20 -0.04 0.88 0.06 2b2yC1 GLN 59 H -0.19 0.93 0.50 -0.55 8.47 9.16 2b2yC1 GLN 59 HA -0.15 0.27 1.06 -0.75 4.36 4.79 2b2yC1 GLN 59 HB2 -0.09 -0.01 -0.06 -0.04 2.15 1.95 2b2yC1 GLN 59 HB3 0.15 -0.05 -0.05 -0.04 2.02 2.03 2b2yC1 GLN 59 HG2 -0.06 -0.07 -0.40 -0.04 2.40 1.84 2b2yC1 GLN 59 HG3 -0.16 -0.02 -0.68 -0.04 2.39 1.48 2b2yC1 GLN 59 HE21 -0.21 0.18 -0.31 -0.04 6.97 6.60 2b2yC1 GLN 59 HE22 -0.11 -0.19 -0.35 -0.04 7.69 7.00 2b2yC1 TYR 60 H 0.21 0.52 0.34 -0.55 8.29 8.81 2b2yC1 TYR 60 HA 0.30 0.25 1.15 -0.75 4.56 5.51 2b2yC1 TYR 60 HB2 0.04 -0.09 0.00 -0.04 3.06 2.97 2b2yC1 TYR 60 HB3 0.20 0.12 0.02 -0.04 2.98 3.28 2b2yC1 TYR 60 HD2 0.34 0.02 -0.09 -0.04 7.15 7.39 2b2yC1 TYR 60 HE2 0.19 -0.05 -0.06 -0.04 6.85 6.88 2b2yC1 LEU 61 H -0.23 0.47 0.09 -0.55 8.37 8.16 2b2yC1 LEU 61 HA -1.02 0.11 0.42 -0.75 4.35 3.11 2b2yC1 LEU 61 HB2 -2.39 0.04 -0.07 -0.04 1.64 -0.82 2b2yC1 LEU 61 HB3 -0.67 -0.16 0.14 -0.04 1.64 0.91 2b2yC1 LEU 61 HG -0.57 -0.03 -0.34 -0.04 1.64 0.65 2b2yC1 LEU 61 HD13 -1.10 0.03 -0.33 -0.04 0.93 -0.50 2b2yC1 LEU 61 HD23 -0.41 0.02 -0.14 -0.04 0.89 0.32 2b2yC1 ILE 62 H -0.49 0.78 0.32 -0.55 8.25 8.31 2b2yC1 ILE 62 HA -0.75 0.23 1.20 -0.75 4.18 4.11 2b2yC1 ILE 62 HB -0.73 0.06 0.13 -0.04 1.89 1.31 2b2yC1 ILE 62 HG12 -1.09 0.03 -0.25 -0.04 1.49 0.14 2b2yC1 ILE 62 HG13 -0.45 0.16 -0.20 -0.04 1.21 0.67 2b2yC1 ILE 62 HG23 -1.87 -0.02 -0.29 -0.04 0.93 -1.30 2b2yC1 ILE 62 HD13 -0.57 -0.03 -0.14 -0.04 0.88 0.11 2b2yC1 LYS 63 H -0.63 0.68 0.35 -0.55 8.42 8.27 2b2yC1 LYS 63 HA -0.43 0.09 0.76 -0.75 4.32 3.99 2b2yC1 LYS 63 HB2 -0.48 0.00 0.04 -0.04 1.87 1.39 2b2yC1 LYS 63 HB3 -0.33 0.03 0.21 -0.04 1.79 1.66 2b2yC1 LYS 63 HG2 -0.16 -0.01 -0.05 -0.04 1.46 1.19 2b2yC1 LYS 63 HG3 -0.15 -0.04 -0.25 -0.04 1.46 0.97 2b2yC1 LYS 63 HD2 -0.21 -0.00 0.04 -0.04 1.69 1.48 2b2yC1 LYS 63 HD3 -1.04 -0.10 -0.02 -0.04 1.68 0.47 2b2yC1 LYS 63 HE2 0.05 0.15 -0.01 -0.04 2.99 3.13 2b2yC1 LYS 63 HE3 0.12 0.14 0.01 -0.04 2.99 3.22 2b2yC1 TRP 64 H 0.02 0.20 0.09 -0.55 7.97 7.73 2b2yC1 TRP 64 HA -0.02 0.09 0.81 -0.75 4.62 4.75 2b2yC1 TRP 64 HB2 0.21 0.01 -0.04 -0.04 3.23 3.37 2b2yC1 TRP 64 HB3 0.19 0.05 0.02 -0.04 3.23 3.46 2b2yC1 TRP 64 HD1 -0.08 0.10 -0.10 -0.04 7.22 7.11 2b2yC1 TRP 64 HE1 -0.15 -0.05 0.06 -0.04 10.20 10.02 2b2yC1 TRP 64 HE3 -0.01 0.08 -0.31 -0.04 7.59 7.31 2b2yC1 TRP 64 HZ2 -0.11 -0.02 -0.10 -0.04 7.44 7.17 2b2yC1 TRP 64 HZ3 -0.07 -0.02 -0.29 -0.04 7.13 6.71 2b2yC1 TRP 64 HH2 -0.09 -0.02 -0.12 -0.04 7.19 6.91 2b2yC1 LYS 65 H 0.34 0.54 0.30 -0.55 8.42 9.05 2b2yC1 LYS 65 HA 0.08 0.02 0.59 -0.75 4.32 4.26 2b2yC1 LYS 65 HB2 0.08 0.03 0.02 -0.04 1.87 1.96 2b2yC1 LYS 65 HB3 0.16 0.00 0.22 -0.04 1.79 2.13 2b2yC1 LYS 65 HG2 0.02 0.03 -0.34 -0.04 1.46 1.12 2b2yC1 LYS 65 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.41 2b2yC1 LYS 65 HD2 0.05 0.00 -0.04 -0.04 1.69 1.66 2b2yC1 LYS 65 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.71 2b2yC1 LYS 65 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2b2yC1 LYS 65 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 2b2yC1 GLY 66 H -0.00 0.14 0.19 -0.55 8.43 8.21 2b2yC1 GLY 66 HA2 -0.22 -0.01 0.31 -0.51 4.01 3.58 2b2yC1 GLY 66 HA3 -0.38 0.17 0.66 -0.51 4.01 3.95 2b2yC1 TRP 67 H 0.15 0.33 -0.13 -0.55 7.97 7.77 2b2yC1 TRP 67 HA 0.01 0.10 0.80 -0.75 4.62 4.77 2b2yC1 TRP 67 HB2 0.16 -0.04 -0.09 -0.04 3.23 3.21 2b2yC1 TRP 67 HB3 0.02 -0.02 -0.04 -0.04 3.23 3.16 2b2yC1 TRP 67 HD1 0.05 -0.05 -0.33 -0.04 7.22 6.86 2b2yC1 TRP 67 HE1 -0.12 0.01 -0.05 -0.04 10.20 10.00 2b2yC1 TRP 67 HE3 -0.60 -0.10 0.08 -0.04 7.59 6.93 2b2yC1 TRP 67 HZ2 -0.12 0.00 -0.00 -0.04 7.44 7.28 2b2yC1 TRP 67 HZ3 -0.24 -0.04 0.03 -0.04 7.13 6.84 2b2yC1 TRP 67 HH2 -0.12 -0.02 0.01 -0.04 7.19 7.03 2b2yC1 SER 68 H 0.39 0.13 0.10 -0.55 8.46 8.53 2b2yC1 SER 68 HA 0.25 0.12 0.36 -0.75 4.49 4.45 2b2yC1 SER 68 HB2 0.19 -0.02 0.17 -0.04 3.95 4.25 2b2yC1 SER 68 HB3 0.20 0.09 0.14 -0.04 3.93 4.32 2b2yC1 HIS 69 H 0.34 0.17 0.18 -0.55 8.41 8.56 2b2yC1 HIS 69 HA 0.08 0.14 0.41 -0.75 4.63 4.50 2b2yC1 HIS 69 HB2 0.03 -0.01 0.15 -0.04 3.26 3.40 2b2yC1 HIS 69 HB3 0.00 0.05 0.07 -0.04 3.20 3.27 2b2yC1 HIS 69 HD2 0.04 -0.08 0.06 -0.04 6.97 6.95 2b2yC1 HIS 69 HE1 -0.05 0.04 -0.02 -0.04 7.75 7.67 2b2yC1 ILE 70 H 0.14 0.06 -0.33 -0.55 8.25 7.57 2b2yC1 ILE 70 HA 0.04 0.12 0.41 -0.75 4.18 4.00 2b2yC1 ILE 70 HB 0.08 -0.03 0.11 -0.04 1.89 2.00 2b2yC1 ILE 70 HG12 0.00 -0.10 -0.05 -0.04 1.49 1.31 2b2yC1 ILE 70 HG13 -0.62 0.08 -0.30 -0.04 1.21 0.33 2b2yC1 ILE 70 HG23 0.05 0.01 0.02 -0.04 0.93 0.97 2b2yC1 ILE 70 HD13 -0.08 0.01 -0.03 -0.04 0.88 0.74 2b2yC1 HIS 71 H 0.19 0.40 -0.43 -0.55 8.41 8.03 2b2yC1 HIS 71 HA 0.09 0.09 0.68 -0.75 4.63 4.73 2b2yC1 HIS 71 HB2 0.22 0.17 -0.05 -0.04 3.26 3.57 2b2yC1 HIS 71 HB3 -0.12 -0.02 0.09 -0.04 3.20 3.11 2b2yC1 HIS 71 HD2 0.35 -0.09 -0.03 -0.04 6.97 7.16 2b2yC1 HIS 71 HE1 -0.11 0.02 -0.03 -0.04 7.75 7.60 2b2yC1 ASN 72 H 0.03 0.35 -0.35 -0.55 8.53 8.02 2b2yC1 ASN 72 HA 0.03 0.15 0.57 -0.75 4.76 4.75 2b2yC1 ASN 72 HB2 -0.15 0.04 0.09 -0.04 2.88 2.83 2b2yC1 ASN 72 HB3 -0.31 -0.06 -0.15 -0.04 2.79 2.22 2b2yC1 ASN 72 HD21 -0.83 -0.07 0.01 -0.04 7.03 6.09 2b2yC1 ASN 72 HD22 -0.22 -0.00 -0.05 -0.04 7.74 7.43 2b2yC1 THR 73 H 0.04 0.32 0.30 -0.55 8.28 8.39 2b2yC1 THR 73 HA -0.05 0.23 0.80 -0.75 4.39 4.62 2b2yC1 THR 73 HB 0.10 0.04 -0.04 -0.04 4.32 4.38 2b2yC1 THR 73 HG23 0.03 0.06 -0.29 -0.04 1.22 0.98 2b2yC1 TRP 74 H 0.21 0.20 0.09 -0.55 7.97 7.92 2b2yC1 TRP 74 HA -0.03 0.19 0.54 -0.75 4.62 4.56 2b2yC1 TRP 74 HB2 -0.04 0.06 0.12 -0.04 3.23 3.33 2b2yC1 TRP 74 HB3 -0.05 0.00 -0.08 -0.04 3.23 3.06 2b2yC1 TRP 74 HD1 -0.05 0.07 -0.02 -0.04 7.22 7.19 2b2yC1 TRP 74 HE1 -0.03 0.05 -0.09 -0.04 10.20 10.09 2b2yC1 TRP 74 HE3 -0.05 -0.06 -0.62 -0.04 7.59 6.81 2b2yC1 TRP 74 HZ2 -0.01 0.04 -0.11 -0.04 7.44 7.31 2b2yC1 TRP 74 HZ3 -0.00 -0.01 -0.38 -0.04 7.13 6.69 2b2yC1 TRP 74 HH2 0.01 0.04 -0.20 -0.04 7.19 7.00 2b2yC1 GLU 75 H 0.22 0.42 0.33 -0.55 8.60 9.02 2b2yC1 GLU 75 HA 0.14 0.08 0.74 -0.75 4.29 4.50 2b2yC1 GLU 75 HB2 0.11 0.04 -0.04 -0.04 2.09 2.16 2b2yC1 GLU 75 HB3 0.15 -0.11 0.10 -0.04 1.99 2.08 2b2yC1 GLU 75 HG2 0.14 0.01 -0.96 -0.04 2.34 1.49 2b2yC1 GLU 75 HG3 0.21 0.03 -0.16 -0.04 2.34 2.37 2b2yC1 THR 76 H 0.13 0.17 0.21 -0.55 8.28 8.24 2b2yC1 THR 76 HA 0.20 0.31 0.88 -0.75 4.39 5.03 2b2yC1 THR 76 HB 0.07 -0.17 0.06 -0.04 4.32 4.23 2b2yC1 THR 76 HG23 0.07 -0.06 0.13 -0.04 1.22 1.33 2b2yC1 GLU 77 H 0.24 0.29 0.17 -0.55 8.60 8.75 2b2yC1 GLU 77 HA 0.14 0.09 0.40 -0.75 4.29 4.16 2b2yC1 GLU 77 HB2 0.13 -0.02 0.17 -0.04 2.09 2.33 2b2yC1 GLU 77 HB3 0.09 0.07 -0.02 -0.04 1.99 2.09 2b2yC1 GLU 77 HG2 0.11 -0.00 0.05 -0.04 2.34 2.46 2b2yC1 GLU 77 HG3 0.21 0.03 0.07 -0.04 2.34 2.60 2b2yC1 GLU 78 H 0.08 0.08 -0.17 -0.55 8.60 8.05 2b2yC1 GLU 78 HA 0.05 0.12 0.32 -0.75 4.29 4.02 2b2yC1 GLU 78 HB2 0.04 -0.12 0.08 -0.04 2.09 2.05 2b2yC1 GLU 78 HB3 0.03 0.11 0.02 -0.04 1.99 2.11 2b2yC1 GLU 78 HG2 0.04 0.09 0.05 -0.04 2.34 2.47 2b2yC1 GLU 78 HG3 0.06 -0.13 0.10 -0.04 2.34 2.33 2b2yC1 THR 79 H 0.06 -0.00 -0.12 -0.55 8.28 7.67 2b2yC1 THR 79 HA 0.03 0.10 0.36 -0.75 4.39 4.12 2b2yC1 THR 79 HB 0.05 0.07 0.02 -0.04 4.32 4.42 2b2yC1 THR 79 HG23 0.04 0.01 0.01 -0.04 1.22 1.23 2b2yC1 LEU 80 H 0.10 0.73 -0.12 -0.55 8.37 8.53 2b2yC1 LEU 80 HA 0.11 -0.01 0.37 -0.75 4.35 4.07 2b2yC1 LEU 80 HB2 0.11 0.12 0.14 -0.04 1.64 1.97 2b2yC1 LEU 80 HB3 0.08 0.02 -0.01 -0.04 1.64 1.68 2b2yC1 LEU 80 HG 0.06 0.01 -0.09 -0.04 1.64 1.57 2b2yC1 LEU 80 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 2b2yC1 LEU 80 HD23 0.09 -0.02 -0.20 -0.04 0.89 0.72 2b2yC1 LYS 81 H 0.05 0.78 0.06 -0.55 8.42 8.75 2b2yC1 LYS 81 HA 0.01 -0.00 0.44 -0.75 4.32 4.02 2b2yC1 LYS 81 HB2 0.03 0.12 0.14 -0.04 1.87 2.12 2b2yC1 LYS 81 HB3 0.03 -0.01 0.02 -0.04 1.79 1.78 2b2yC1 LYS 81 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 2b2yC1 LYS 81 HG3 0.05 0.00 0.10 -0.04 1.46 1.57 2b2yC1 LYS 81 HD2 0.04 -0.04 -0.10 -0.04 1.69 1.55 2b2yC1 LYS 81 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 2b2yC1 LYS 81 HE2 0.05 -0.07 -0.01 -0.04 2.99 2.92 2b2yC1 LYS 81 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 2b2yC1 GLN 82 H 0.02 0.47 -0.18 -0.55 8.47 8.23 2b2yC1 GLN 82 HA 0.00 0.02 0.41 -0.75 4.36 4.04 2b2yC1 GLN 82 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 2b2yC1 GLN 82 HB3 0.01 0.08 0.17 -0.04 2.02 2.24 2b2yC1 GLN 82 HG2 -0.01 0.03 -0.25 -0.04 2.40 2.13 2b2yC1 GLN 82 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.38 2b2yC1 GLN 82 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2b2yC1 GLN 82 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2b2yC1 GLN 83 H -0.02 0.43 -0.20 -0.55 8.47 8.13 2b2yC1 GLN 83 HA -0.08 0.09 0.57 -0.75 4.36 4.18 2b2yC1 GLN 83 HB2 -0.04 0.03 0.09 -0.04 2.15 2.19 2b2yC1 GLN 83 HB3 -0.12 -0.07 0.09 -0.04 2.02 1.87 2b2yC1 GLN 83 HG2 -0.07 -0.02 0.00 -0.04 2.40 2.27 2b2yC1 GLN 83 HG3 -0.03 0.09 0.04 -0.04 2.39 2.46 2b2yC1 GLN 83 HE21 0.06 -0.11 -0.11 -0.04 6.97 6.78 2b2yC1 GLN 83 HE22 0.03 0.14 -0.15 -0.04 7.69 7.67 2b2yC1 ASN 84 H -0.09 0.30 -0.41 -0.55 8.53 7.78 2b2yC1 ASN 84 HA -0.17 0.01 0.33 -0.75 4.76 4.18 2b2yC1 ASN 84 HB2 -0.44 0.17 -0.12 -0.04 2.88 2.44 2b2yC1 ASN 84 HB3 -0.65 -0.08 0.21 -0.04 2.79 2.22 2b2yC1 ASN 84 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 2b2yC1 ASN 84 HD22 -0.03 0.01 -0.18 -0.04 7.74 7.49 2b2yC1 VAL 85 H -0.11 0.18 -0.12 -0.55 8.24 7.64 2b2yC1 VAL 85 HA -0.17 0.20 0.42 -0.75 4.13 3.83 2b2yC1 VAL 85 HB 0.23 -0.03 -0.12 -0.04 2.12 2.16 2b2yC1 VAL 85 HG13 0.16 -0.01 -0.09 -0.04 0.97 0.99 2b2yC1 VAL 85 HG23 0.07 -0.01 -0.15 -0.04 0.95 0.81 2b2yC1 ARG 86 H 0.11 0.80 0.40 -0.55 8.46 9.21 2b2yC1 ARG 86 HA 0.17 0.07 0.62 -0.75 4.34 4.44 2b2yC1 ARG 86 HB2 0.16 -0.04 0.06 -0.04 1.90 2.04 2b2yC1 ARG 86 HB3 0.16 -0.08 0.09 -0.04 1.80 1.93 2b2yC1 ARG 86 HG2 0.49 -0.01 0.02 -0.04 1.67 2.13 2b2yC1 ARG 86 HG3 0.48 0.14 -0.02 -0.04 1.67 2.24 2b2yC1 ARG 86 HD2 0.16 -0.05 -0.05 -0.04 3.22 3.23 2b2yC1 ARG 86 HD3 0.13 -0.06 -0.01 -0.04 3.22 3.25 2b2yC1 GLY 87 H 0.09 0.13 0.19 -0.55 8.43 8.29 2b2yC1 GLY 87 HA2 0.06 0.02 0.36 -0.51 4.01 3.93 2b2yC1 GLY 87 HA3 0.05 0.33 0.71 -0.51 4.01 4.59 2b2yC1 MET 88 H 0.06 0.23 -0.05 -0.55 8.47 8.16 2b2yC1 MET 88 HA 0.07 0.06 0.24 -0.75 4.52 4.13 2b2yC1 MET 88 HB2 0.05 0.01 0.06 -0.04 2.15 2.23 2b2yC1 MET 88 HB3 0.04 -0.02 0.02 -0.04 2.03 2.03 2b2yC1 MET 88 HG2 0.05 0.26 -0.02 -0.04 2.63 2.88 2b2yC1 MET 88 HG3 0.04 0.04 -0.01 -0.04 2.56 2.59 2b2yC1 MET 88 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.09 2b2yC1 LYS 89 H 0.04 0.02 -0.60 -0.55 8.42 7.33 2b2yC1 LYS 89 HA 0.01 0.06 0.35 -0.75 4.32 3.99 2b2yC1 LYS 89 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 2b2yC1 LYS 89 HB3 0.03 0.01 0.02 -0.04 1.79 1.80 2b2yC1 LYS 89 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 2b2yC1 LYS 89 HG3 0.01 0.04 -0.33 -0.04 1.46 1.13 2b2yC1 LYS 89 HD2 -0.00 -0.06 0.07 -0.04 1.69 1.65 2b2yC1 LYS 89 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2b2yC1 LYS 89 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2b2yC1 LYS 89 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 2b2yC1 LYS 90 H 0.04 0.47 -0.12 -0.55 8.42 8.26 2b2yC1 LYS 90 HA -0.02 0.09 0.42 -0.75 4.32 4.05 2b2yC1 LYS 90 HB2 0.11 -0.03 0.01 -0.04 1.87 1.91 2b2yC1 LYS 90 HB3 0.04 0.03 0.06 -0.04 1.79 1.87 2b2yC1 LYS 90 HG2 0.06 0.01 0.14 -0.04 1.46 1.63 2b2yC1 LYS 90 HG3 0.16 -0.03 -0.10 -0.04 1.46 1.45 2b2yC1 LYS 90 HD2 0.02 0.24 -0.07 -0.04 1.69 1.84 2b2yC1 LYS 90 HD3 0.06 -0.07 -0.24 -0.04 1.68 1.38 2b2yC1 LYS 90 HE2 0.03 -0.07 0.01 -0.04 2.99 2.93 2b2yC1 LYS 90 HE3 0.03 -0.10 0.04 -0.04 2.99 2.92 2b2yC1 LEU 91 H 0.01 0.45 -0.66 -0.55 8.37 7.63 2b2yC1 LEU 91 HA -0.61 0.08 0.45 -0.75 4.35 3.51 2b2yC1 LEU 91 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 2b2yC1 LEU 91 HB3 -0.03 -0.01 0.17 -0.04 1.64 1.73 2b2yC1 LEU 91 HG 0.21 -0.01 -0.04 -0.04 1.64 1.75 2b2yC1 LEU 91 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.92 2b2yC1 LEU 91 HD23 -0.25 -0.02 -0.12 -0.04 0.89 0.47 2b2yC1 ASP 92 H -0.06 0.31 0.07 -0.55 8.40 8.17 2b2yC1 ASP 92 HA -0.09 0.01 0.46 -0.75 4.63 4.26 2b2yC1 ASP 92 HB2 -0.04 0.02 0.10 -0.04 2.71 2.76 2b2yC1 ASP 92 HB3 -0.03 -0.03 0.11 -0.04 2.70 2.71 2b2yC1 ASN 93 H -0.11 0.10 -0.86 -0.55 8.53 7.11 2b2yC1 ASN 93 HA -0.06 0.09 0.57 -0.75 4.76 4.60 2b2yC1 ASN 93 HB2 -0.05 0.17 0.11 -0.04 2.88 3.08 2b2yC1 ASN 93 HB3 -0.05 0.05 -0.05 -0.04 2.79 2.69 2b2yC1 ASN 93 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2b2yC1 ASN 93 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 2b2yC1 TYR 94 H -0.24 0.28 -0.27 -0.55 8.29 7.52 2b2yC1 TYR 94 HA -0.24 0.10 0.52 -0.75 4.56 4.19 2b2yC1 TYR 94 HB2 -0.91 0.03 0.15 -0.04 3.06 2.30 2b2yC1 TYR 94 HB3 -1.10 0.01 0.20 -0.04 2.98 2.05 2b2yC1 TYR 94 HD2 -0.36 -0.01 -0.06 -0.04 7.15 6.69 2b2yC1 TYR 94 HE2 0.21 -0.02 -0.11 -0.04 6.85 6.88 2b2yC1 LYS 95 H -0.22 0.48 0.03 -0.55 8.42 8.16 2b2yC1 LYS 95 HA -0.16 -0.03 0.34 -0.75 4.32 3.71 2b2yC1 LYS 96 H -0.11 0.32 -0.35 -0.55 8.42 7.73 2b2yC1 LYS 96 HA -0.08 0.02 0.18 -0.75 4.32 3.69