============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 8 1.000 10.549 -26.798 29.328 -99.200 -91.000 TRP 18 1.040 22.843 -23.588 37.255 -99.200 -91.000 TRP6 18 1.020 22.088 -25.817 37.259 -99.200 -91.000 TYR 21 0.840 20.247 -28.531 42.243 -99.200 -91.000 TYR 44 0.840 4.578 -35.108 39.429 -99.200 -91.000 HIS 53 0.900 20.257 -26.360 32.520 -99.200 -91.000 PHE 60 1.000 26.915 -25.035 24.000 -99.200 -91.000 TYR 63 0.840 34.187 -25.109 21.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8kJ1 MET 1 HA 0.24 -0.26 0.21 -0.75 4.52 3.95 2b8kJ1 MET 1 HB2 0.26 -0.04 0.12 -0.04 2.15 2.45 2b8kJ1 MET 1 HB3 0.02 0.09 0.18 -0.04 2.03 2.28 2b8kJ1 MET 1 HG2 -0.02 0.06 0.03 -0.04 2.63 2.66 2b8kJ1 MET 1 HG3 0.07 -0.06 -0.02 -0.04 2.56 2.51 2b8kJ1 MET 1 HE3 0.35 -0.01 0.02 -0.04 2.10 2.42 2b8kJ1 ILE 2 H 0.06 -0.10 0.03 -0.55 8.25 7.68 2b8kJ1 ILE 2 HA -0.08 -0.10 0.38 -0.75 4.18 3.63 2b8kJ1 ILE 2 HB -0.08 0.10 -0.31 -0.04 1.89 1.56 2b8kJ1 ILE 2 HG12 0.01 -0.10 0.01 -0.04 1.49 1.37 2b8kJ1 ILE 2 HG13 -0.02 0.03 -0.03 -0.04 1.21 1.14 2b8kJ1 ILE 2 HG23 -0.11 -0.01 -0.15 -0.04 0.93 0.62 2b8kJ1 ILE 2 HD13 -0.01 -0.01 0.06 -0.04 0.88 0.88 2b8kJ1 VAL 3 H -0.20 0.01 0.10 -0.55 8.24 7.60 2b8kJ1 VAL 3 HA -0.38 0.16 0.36 -0.75 4.13 3.51 2b8kJ1 VAL 3 HB -0.11 -0.03 0.06 -0.04 2.12 2.01 2b8kJ1 VAL 3 HG13 -0.03 0.03 -0.21 -0.04 0.97 0.71 2b8kJ1 VAL 3 HG23 -0.66 -0.03 0.00 -0.04 0.95 0.22 2b8kJ1 PRO 4 HA -0.18 0.09 0.59 -0.51 4.44 4.43 2b8kJ1 PRO 4 HB2 -0.32 -0.07 0.02 -0.04 2.28 1.88 2b8kJ1 PRO 4 HB3 -0.37 0.06 0.06 -0.04 2.02 1.72 2b8kJ1 PRO 4 HG2 -0.21 0.02 0.07 -0.04 2.03 1.87 2b8kJ1 PRO 4 HG3 -0.27 0.11 0.03 -0.04 2.03 1.87 2b8kJ1 PRO 4 HD2 -0.13 0.05 0.12 -0.04 3.68 3.68 2b8kJ1 PRO 4 HD3 -0.62 0.22 0.15 -0.04 3.65 3.37 2b8kJ1 VAL 5 H -0.09 0.17 0.15 -0.55 8.24 7.92 2b8kJ1 VAL 5 HA -0.06 -0.19 0.48 -0.75 4.13 3.60 2b8kJ1 VAL 5 HB -0.05 0.08 0.07 -0.04 2.12 2.18 2b8kJ1 VAL 5 HG13 -0.03 -0.03 -0.00 -0.04 0.97 0.87 2b8kJ1 VAL 5 HG23 -0.04 0.02 0.08 -0.04 0.95 0.97 2b8kJ1 ARG 6 H -0.06 -0.49 0.21 -0.55 8.46 7.57 2b8kJ1 ARG 6 HA -0.07 0.18 0.25 -0.75 4.34 3.95 2b8kJ1 ARG 6 HB2 -0.05 0.13 -0.20 -0.04 1.90 1.74 2b8kJ1 ARG 6 HB3 -0.04 0.26 -0.15 -0.04 1.80 1.83 2b8kJ1 ARG 6 HG2 -0.03 -0.19 0.00 -0.04 1.67 1.41 2b8kJ1 ARG 6 HG3 -0.03 -0.14 -0.42 -0.04 1.67 1.04 2b8kJ1 ARG 6 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.07 2b8kJ1 ARG 6 HD3 -0.01 0.06 -0.10 -0.04 3.22 3.13 2b8kJ1 CYS 7 H -0.08 0.33 -0.17 -0.55 8.50 8.03 2b8kJ1 CYS 7 HA -0.29 0.14 0.47 -0.75 4.58 4.14 2b8kJ1 CYS 7 HB2 -0.09 0.10 0.02 -0.04 2.97 2.95 2b8kJ1 CYS 7 HB3 -0.06 -0.14 0.08 -0.04 2.97 2.82 2b8kJ1 PHE 8 H -0.49 0.14 0.07 -0.55 8.34 7.51 2b8kJ1 PHE 8 HA -0.03 0.14 0.24 -0.75 4.62 4.22 2b8kJ1 PHE 8 HB2 -0.03 -0.22 0.19 -0.04 3.15 3.04 2b8kJ1 PHE 8 HB3 -0.03 0.06 0.06 -0.04 3.06 3.11 2b8kJ1 PHE 8 HD2 -0.03 -0.01 0.01 -0.04 7.28 7.21 2b8kJ1 PHE 8 HE2 -0.04 0.02 0.01 -0.04 7.38 7.33 2b8kJ1 PHE 8 HZ -0.05 0.03 0.02 -0.04 7.32 7.27 2b8kJ1 SER 9 H 0.18 0.05 -0.02 -0.55 8.46 8.13 2b8kJ1 SER 9 HA 0.03 0.09 0.27 -0.75 4.49 4.12 2b8kJ1 SER 9 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.89 2b8kJ1 SER 9 HB3 -0.01 0.07 0.08 -0.04 3.93 4.03 2b8kJ1 CYS 10 H -0.01 -0.11 -0.11 -0.55 8.50 7.71 2b8kJ1 CYS 10 HA -0.01 0.10 0.54 -0.75 4.58 4.45 2b8kJ1 CYS 10 HB2 -0.02 0.05 0.08 -0.04 2.97 3.04 2b8kJ1 CYS 10 HB3 -0.03 -0.14 0.09 -0.04 2.97 2.85 2b8kJ1 GLY 11 H -0.02 -0.08 -0.04 -0.55 8.43 7.74 2b8kJ1 GLY 11 HA2 -0.00 0.27 0.21 -0.51 4.01 3.98 2b8kJ1 GLY 11 HA3 -0.00 0.29 1.14 -0.51 4.01 4.93 2b8kJ1 LYS 12 H -0.02 -0.02 0.01 -0.55 8.42 7.84 2b8kJ1 LYS 12 HA -0.01 0.07 0.43 -0.75 4.32 4.06 2b8kJ1 LYS 12 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 2b8kJ1 LYS 12 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 2b8kJ1 LYS 12 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 2b8kJ1 LYS 12 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 2b8kJ1 LYS 12 HD2 0.00 -0.06 0.02 -0.04 1.69 1.62 2b8kJ1 LYS 12 HD3 0.00 0.06 -0.03 -0.04 1.68 1.67 2b8kJ1 LYS 12 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2b8kJ1 LYS 12 HE3 0.01 0.07 -0.01 -0.04 2.99 3.02 2b8kJ1 VAL 13 H -0.01 0.13 0.22 -0.55 8.24 8.03 2b8kJ1 VAL 13 HA -0.02 -0.01 0.47 -0.75 4.13 3.82 2b8kJ1 VAL 13 HB 0.00 0.05 0.06 -0.04 2.12 2.19 2b8kJ1 VAL 13 HG13 -0.00 -0.03 0.08 -0.04 0.97 0.98 2b8kJ1 VAL 13 HG23 -0.00 0.03 0.14 -0.04 0.95 1.08 2b8kJ1 VAL 14 H -0.02 -0.34 0.39 -0.55 8.24 7.72 2b8kJ1 VAL 14 HA 0.01 0.13 0.65 -0.75 4.13 4.16 2b8kJ1 VAL 14 HB -0.07 0.12 -0.16 -0.04 2.12 1.97 2b8kJ1 VAL 14 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.92 2b8kJ1 VAL 14 HG23 -0.04 0.09 -0.33 -0.04 0.95 0.63 2b8kJ1 GLY 15 H -0.01 -0.17 0.27 -0.55 8.43 7.97 2b8kJ1 GLY 15 HA2 -0.00 0.25 0.19 -0.51 4.01 3.93 2b8kJ1 GLY 15 HA3 -0.00 0.04 0.29 -0.51 4.01 3.83 2b8kJ1 ASP 16 H 0.04 -0.00 -0.21 -0.55 8.40 7.68 2b8kJ1 ASP 16 HA 0.08 0.18 0.66 -0.75 4.63 4.79 2b8kJ1 ASP 16 HB2 0.05 0.05 -0.02 -0.04 2.71 2.75 2b8kJ1 ASP 16 HB3 0.04 0.04 0.05 -0.04 2.70 2.79 2b8kJ1 LYS 17 H 0.07 0.06 -0.14 -0.55 8.42 7.87 2b8kJ1 LYS 17 HA 0.09 0.02 0.25 -0.75 4.32 3.93 2b8kJ1 LYS 17 HB2 0.08 0.11 0.04 -0.04 1.87 2.06 2b8kJ1 LYS 17 HB3 0.09 0.01 0.16 -0.04 1.79 2.00 2b8kJ1 LYS 17 HG2 0.05 0.13 0.07 -0.04 1.46 1.66 2b8kJ1 LYS 17 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 2b8kJ1 LYS 17 HD2 0.04 -0.25 -0.02 -0.04 1.69 1.42 2b8kJ1 LYS 17 HD3 0.03 0.07 0.04 -0.04 1.68 1.78 2b8kJ1 LYS 17 HE2 0.03 0.18 0.03 -0.04 2.99 3.18 2b8kJ1 LYS 17 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2b8kJ1 TRP 18 H 0.29 0.30 -0.96 -0.55 7.97 7.05 2b8kJ1 TRP 18 HA 0.04 0.14 0.42 -0.75 4.62 4.47 2b8kJ1 TRP 18 HB2 0.05 0.08 0.03 -0.04 3.23 3.35 2b8kJ1 TRP 18 HB3 0.05 -0.09 0.19 -0.04 3.23 3.33 2b8kJ1 TRP 18 HD1 0.05 -0.01 -0.01 -0.04 7.22 7.20 2b8kJ1 TRP 18 HE1 0.02 0.01 -0.02 -0.04 10.20 10.16 2b8kJ1 TRP 18 HE3 -0.04 -0.00 -0.02 -0.04 7.59 7.49 2b8kJ1 TRP 18 HZ2 -0.09 -0.03 -0.01 -0.04 7.44 7.27 2b8kJ1 TRP 18 HZ3 -0.21 0.09 -0.06 -0.04 7.13 6.91 2b8kJ1 TRP 18 HH2 -0.12 0.13 -0.03 -0.04 7.19 7.13 2b8kJ1 GLU 19 H 0.23 0.23 0.11 -0.55 8.60 8.63 2b8kJ1 GLU 19 HA -0.25 0.05 0.34 -0.75 4.29 3.68 2b8kJ1 GLU 19 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 2b8kJ1 GLU 19 HB3 -0.01 0.04 0.05 -0.04 1.99 2.02 2b8kJ1 GLU 19 HG2 0.18 0.00 0.09 -0.04 2.34 2.57 2b8kJ1 GLU 19 HG3 0.19 0.01 0.18 -0.04 2.34 2.69 2b8kJ1 SER 20 H 0.04 0.15 -0.34 -0.55 8.46 7.76 2b8kJ1 SER 20 HA -0.02 0.04 0.31 -0.75 4.49 4.06 2b8kJ1 SER 20 HB2 0.06 0.02 -0.01 -0.04 3.95 3.98 2b8kJ1 SER 20 HB3 0.02 0.06 -0.03 -0.04 3.93 3.94 2b8kJ1 TYR 21 H 0.09 0.41 -0.28 -0.55 8.29 7.97 2b8kJ1 TYR 21 HA -0.09 0.00 0.37 -0.75 4.56 4.09 2b8kJ1 TYR 21 HB2 -0.03 -0.04 0.08 -0.04 3.06 3.03 2b8kJ1 TYR 21 HB3 -0.13 0.26 0.25 -0.04 2.98 3.31 2b8kJ1 TYR 21 HD2 -0.34 -0.00 -0.16 -0.04 7.15 6.61 2b8kJ1 TYR 21 HE2 -0.10 -0.03 -0.14 -0.04 6.85 6.54 2b8kJ1 LEU 22 H -0.34 0.78 0.03 -0.55 8.37 8.29 2b8kJ1 LEU 22 HA -0.54 0.01 0.29 -0.75 4.35 3.36 2b8kJ1 LEU 22 HB2 -1.20 0.02 0.01 -0.04 1.64 0.44 2b8kJ1 LEU 22 HB3 -0.47 0.03 0.05 -0.04 1.64 1.21 2b8kJ1 LEU 22 HG -0.27 -0.03 -0.06 -0.04 1.64 1.24 2b8kJ1 LEU 22 HD13 -0.35 0.00 0.03 -0.04 0.93 0.57 2b8kJ1 LEU 22 HD23 -0.25 -0.01 -0.03 -0.04 0.89 0.56 2b8kJ1 ASN 23 H -0.21 0.63 -0.50 -0.55 8.53 7.90 2b8kJ1 ASN 23 HA -0.15 -0.05 0.57 -0.75 4.76 4.38 2b8kJ1 ASN 23 HB2 -0.10 0.27 0.16 -0.04 2.88 3.16 2b8kJ1 ASN 23 HB3 -0.09 -0.03 -0.02 -0.04 2.79 2.61 2b8kJ1 ASN 23 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 2b8kJ1 ASN 23 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.64 2b8kJ1 LEU 24 H -0.18 0.52 0.02 -0.55 8.37 8.18 2b8kJ1 LEU 24 HA -0.11 -0.07 0.27 -0.75 4.35 3.69 2b8kJ1 LEU 24 HB2 -0.24 0.10 0.04 -0.04 1.64 1.50 2b8kJ1 LEU 24 HB3 -0.12 -0.07 0.09 -0.04 1.64 1.50 2b8kJ1 LEU 24 HG -0.07 0.12 0.01 -0.04 1.64 1.66 2b8kJ1 LEU 24 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2b8kJ1 LEU 24 HD23 -0.06 -0.05 -0.02 -0.04 0.89 0.73 2b8kJ1 LEU 25 H -0.24 0.06 -1.51 -0.55 8.37 6.13 2b8kJ1 LEU 25 HA -0.18 0.11 0.91 -0.75 4.35 4.43 2b8kJ1 LEU 25 HB2 -0.29 0.26 0.12 -0.04 1.64 1.69 2b8kJ1 LEU 25 HB3 -0.19 -0.04 -0.05 -0.04 1.64 1.33 2b8kJ1 LEU 25 HG -0.76 0.09 -0.24 -0.04 1.64 0.69 2b8kJ1 LEU 25 HD13 -0.23 -0.02 -0.05 -0.04 0.93 0.58 2b8kJ1 LEU 25 HD23 -0.26 0.00 -0.18 -0.04 0.89 0.41 2b8kJ1 GLN 26 H -0.15 0.25 0.21 -0.55 8.47 8.23 2b8kJ1 GLN 26 HA -0.08 0.10 0.56 -0.75 4.36 4.19 2b8kJ1 GLN 26 HB2 -0.09 0.01 0.16 -0.04 2.15 2.18 2b8kJ1 GLN 26 HB3 -0.09 -0.07 0.21 -0.04 2.02 2.03 2b8kJ1 GLN 26 HG2 -0.05 0.04 -0.12 -0.04 2.40 2.23 2b8kJ1 GLN 26 HG3 -0.05 -0.01 0.05 -0.04 2.39 2.34 2b8kJ1 GLN 26 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 2b8kJ1 GLN 26 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 2b8kJ1 GLU 27 H -0.09 0.20 0.13 -0.55 8.60 8.29 2b8kJ1 GLU 27 HA -0.05 0.12 0.54 -0.75 4.29 4.15 2b8kJ1 GLU 27 HB2 -0.06 0.02 0.18 -0.04 2.09 2.19 2b8kJ1 GLU 27 HB3 -0.05 0.02 0.04 -0.04 1.99 1.97 2b8kJ1 GLU 27 HG2 -0.04 0.02 0.01 -0.04 2.34 2.29 2b8kJ1 GLU 27 HG3 -0.05 -0.02 0.07 -0.04 2.34 2.29 2b8kJ1 ASP 28 H -0.06 0.12 -0.04 -0.55 8.40 7.87 2b8kJ1 ASP 28 HA -0.04 0.05 0.24 -0.75 4.63 4.12 2b8kJ1 ASP 28 HB2 -0.07 -0.02 -0.02 -0.04 2.71 2.56 2b8kJ1 ASP 28 HB3 -0.04 0.03 0.09 -0.04 2.70 2.73 2b8kJ1 GLU 29 H -0.06 0.18 -1.64 -0.55 8.60 6.54 2b8kJ1 GLU 29 HA -0.07 0.22 0.25 -0.75 4.29 3.93 2b8kJ1 GLU 29 HB2 -0.04 -0.07 -0.02 -0.04 2.09 1.92 2b8kJ1 GLU 29 HB3 -0.04 -0.10 0.07 -0.04 1.99 1.87 2b8kJ1 GLU 29 HG2 -0.05 0.03 0.12 -0.04 2.34 2.40 2b8kJ1 GLU 29 HG3 -0.05 0.36 0.13 -0.04 2.34 2.75 2b8kJ1 LEU 30 H -0.09 0.26 0.12 -0.55 8.37 8.11 2b8kJ1 LEU 30 HA -0.04 0.16 0.89 -0.75 4.35 4.61 2b8kJ1 LEU 30 HB2 -0.09 0.27 0.01 -0.04 1.64 1.79 2b8kJ1 LEU 30 HB3 -0.05 -0.21 0.11 -0.04 1.64 1.46 2b8kJ1 LEU 30 HG -0.05 0.37 -0.25 -0.04 1.64 1.68 2b8kJ1 LEU 30 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 2b8kJ1 LEU 30 HD23 -0.03 -0.03 0.08 -0.04 0.89 0.88 2b8kJ1 ASP 31 H -0.03 0.15 0.17 -0.55 8.40 8.14 2b8kJ1 ASP 31 HA -0.03 0.20 0.90 -0.75 4.63 4.95 2b8kJ1 ASP 31 HB2 -0.00 -0.01 0.04 -0.04 2.71 2.70 2b8kJ1 ASP 31 HB3 -0.02 0.10 0.01 -0.04 2.70 2.75 2b8kJ1 GLU 32 H -0.01 0.23 0.11 -0.55 8.60 8.39 2b8kJ1 GLU 32 HA 0.07 0.10 0.29 -0.75 4.29 3.99 2b8kJ1 GLU 32 HB2 0.05 -0.09 0.18 -0.04 2.09 2.19 2b8kJ1 GLU 32 HB3 0.12 0.05 0.07 -0.04 1.99 2.19 2b8kJ1 GLU 32 HG2 0.11 0.08 0.05 -0.04 2.34 2.54 2b8kJ1 GLU 32 HG3 0.12 0.05 0.05 -0.04 2.34 2.51 2b8kJ1 GLY 33 H 0.05 0.14 0.01 -0.55 8.43 8.08 2b8kJ1 GLY 33 HA2 0.05 0.02 0.33 -0.51 4.01 3.90 2b8kJ1 GLY 33 HA3 0.03 0.05 0.27 -0.51 4.01 3.85 2b8kJ1 THR 34 H 0.02 0.29 -0.37 -0.55 8.28 7.67 2b8kJ1 THR 34 HA 0.02 0.05 0.64 -0.75 4.39 4.34 2b8kJ1 THR 34 HB -0.00 0.06 0.17 -0.04 4.32 4.51 2b8kJ1 THR 34 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 2b8kJ1 ALA 35 H 0.01 0.48 0.19 -0.55 8.40 8.54 2b8kJ1 ALA 35 HA 0.00 0.01 0.32 -0.75 4.34 3.91 2b8kJ1 ALA 35 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 2b8kJ1 LEU 36 H 0.12 0.31 -0.42 -0.55 8.37 7.84 2b8kJ1 LEU 36 HA 0.12 -0.03 0.33 -0.75 4.35 4.01 2b8kJ1 LEU 36 HB2 0.07 0.13 0.02 -0.04 1.64 1.81 2b8kJ1 LEU 36 HB3 0.05 0.02 -0.02 -0.04 1.64 1.65 2b8kJ1 LEU 36 HG 0.15 -0.00 -0.25 -0.04 1.64 1.49 2b8kJ1 LEU 36 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.85 2b8kJ1 LEU 36 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 2b8kJ1 SER 37 H 0.04 0.33 -0.04 -0.55 8.46 8.24 2b8kJ1 SER 37 HA 0.03 0.05 0.20 -0.75 4.49 4.02 2b8kJ1 SER 37 HB2 0.02 0.12 0.16 -0.04 3.95 4.20 2b8kJ1 SER 37 HB3 0.02 -0.06 0.03 -0.04 3.93 3.87 2b8kJ1 ARG 38 H 0.03 0.48 -0.53 -0.55 8.46 7.89 2b8kJ1 ARG 38 HA 0.02 0.03 0.49 -0.75 4.34 4.12 2b8kJ1 ARG 38 HB2 0.01 -0.05 0.02 -0.04 1.90 1.85 2b8kJ1 ARG 38 HB3 0.02 0.19 0.10 -0.04 1.80 2.06 2b8kJ1 ARG 38 HG2 0.01 -0.02 -0.13 -0.04 1.67 1.48 2b8kJ1 ARG 38 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 2b8kJ1 ARG 38 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.15 2b8kJ1 ARG 38 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 2b8kJ1 LEU 39 H 0.05 0.55 0.11 -0.55 8.37 8.53 2b8kJ1 LEU 39 HA 0.04 0.02 0.54 -0.75 4.35 4.19 2b8kJ1 LEU 39 HB2 0.07 0.07 0.18 -0.04 1.64 1.91 2b8kJ1 LEU 39 HB3 0.06 -0.11 0.12 -0.04 1.64 1.67 2b8kJ1 LEU 39 HG 0.07 0.07 -0.04 -0.04 1.64 1.69 2b8kJ1 LEU 39 HD13 0.23 -0.02 -0.15 -0.04 0.93 0.95 2b8kJ1 LEU 39 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.83 2b8kJ1 GLY 40 H 0.03 0.33 -0.69 -0.55 8.43 7.55 2b8kJ1 GLY 40 HA2 0.02 0.09 0.21 -0.51 4.01 3.82 2b8kJ1 GLY 40 HA3 0.02 0.10 0.67 -0.51 4.01 4.29 2b8kJ1 LEU 41 H 0.03 0.26 -0.27 -0.55 8.37 7.85 2b8kJ1 LEU 41 HA 0.02 -0.00 0.42 -0.75 4.35 4.04 2b8kJ1 LEU 41 HB2 0.03 -0.07 -0.00 -0.04 1.64 1.56 2b8kJ1 LEU 41 HB3 0.02 0.04 -0.13 -0.04 1.64 1.53 2b8kJ1 LEU 41 HG 0.03 0.03 -0.04 -0.04 1.64 1.62 2b8kJ1 LEU 41 HD13 -0.01 0.03 0.05 -0.04 0.93 0.96 2b8kJ1 LEU 41 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 2b8kJ1 LYS 42 H 0.03 0.12 0.18 -0.55 8.42 8.19 2b8kJ1 LYS 42 HA 0.04 0.25 0.85 -0.75 4.32 4.71 2b8kJ1 LYS 42 HB2 0.03 0.04 0.01 -0.04 1.87 1.91 2b8kJ1 LYS 42 HB3 0.03 0.13 0.06 -0.04 1.79 1.97 2b8kJ1 LYS 42 HG2 0.04 -0.11 0.00 -0.04 1.46 1.35 2b8kJ1 LYS 42 HG3 0.05 -0.04 -0.39 -0.04 1.46 1.04 2b8kJ1 LYS 42 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2b8kJ1 LYS 42 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2b8kJ1 LYS 42 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2b8kJ1 LYS 42 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.91 2b8kJ1 ARG 43 H 0.06 0.06 0.08 -0.55 8.46 8.11 2b8kJ1 ARG 43 HA 0.18 0.22 0.81 -0.75 4.34 4.79 2b8kJ1 ARG 43 HB2 0.14 -0.03 0.05 -0.04 1.90 2.01 2b8kJ1 ARG 43 HB3 0.10 0.12 0.06 -0.04 1.80 2.04 2b8kJ1 ARG 43 HG2 0.04 -0.03 0.19 -0.04 1.67 1.84 2b8kJ1 ARG 43 HG3 0.02 -0.25 0.07 -0.04 1.67 1.46 2b8kJ1 ARG 43 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 2b8kJ1 ARG 43 HD3 0.04 0.09 0.05 -0.04 3.22 3.36 2b8kJ1 TYR 44 H 0.59 0.26 0.14 -0.55 8.29 8.72 2b8kJ1 TYR 44 HA 0.01 0.08 0.20 -0.75 4.56 4.10 2b8kJ1 TYR 44 HB2 0.02 0.03 0.01 -0.04 3.06 3.08 2b8kJ1 TYR 44 HB3 0.02 0.10 0.12 -0.04 2.98 3.17 2b8kJ1 TYR 44 HD2 0.02 -0.09 0.07 -0.04 7.15 7.11 2b8kJ1 TYR 44 HE2 0.01 0.04 0.02 -0.04 6.85 6.88 2b8kJ1 CYS 45 H -0.22 0.10 -0.33 -0.55 8.50 7.50 2b8kJ1 CYS 45 HA -0.13 0.12 0.43 -0.75 4.58 4.25 2b8kJ1 CYS 45 HB2 -0.09 -0.07 0.05 -0.04 2.97 2.81 2b8kJ1 CYS 45 HB3 -0.27 0.09 0.10 -0.04 2.97 2.85 2b8kJ1 CYS 46 H -0.02 0.18 0.01 -0.55 8.50 8.12 2b8kJ1 CYS 46 HA -0.04 0.08 0.45 -0.75 4.58 4.31 2b8kJ1 CYS 46 HB2 -0.01 0.09 0.08 -0.04 2.97 3.09 2b8kJ1 CYS 46 HB3 -0.03 0.01 0.12 -0.04 2.97 3.02 2b8kJ1 ARG 47 H 0.03 0.10 -1.26 -0.55 8.46 6.78 2b8kJ1 ARG 47 HA 0.02 0.12 0.50 -0.75 4.34 4.22 2b8kJ1 ARG 47 HB2 0.10 0.02 -0.56 -0.04 1.90 1.41 2b8kJ1 ARG 47 HB3 0.09 0.03 -0.05 -0.04 1.80 1.84 2b8kJ1 ARG 47 HG2 0.05 -0.03 -0.18 -0.04 1.67 1.46 2b8kJ1 ARG 47 HG3 0.05 0.06 -0.27 -0.04 1.67 1.46 2b8kJ1 ARG 47 HD2 0.09 -0.10 -0.82 -0.04 3.22 2.35 2b8kJ1 ARG 47 HD3 0.08 -0.08 -0.20 -0.04 3.22 2.98 2b8kJ1 ARG 48 H 0.06 0.90 0.20 -0.55 8.46 9.07 2b8kJ1 ARG 48 HA 0.05 0.01 0.33 -0.75 4.34 3.98 2b8kJ1 ARG 48 HB2 0.06 -0.01 0.03 -0.04 1.90 1.95 2b8kJ1 ARG 48 HB3 0.08 -0.02 0.13 -0.04 1.80 1.95 2b8kJ1 ARG 48 HG2 0.04 -0.11 0.06 -0.04 1.67 1.63 2b8kJ1 ARG 48 HG3 0.03 0.31 0.29 -0.04 1.67 2.26 2b8kJ1 ARG 48 HD2 0.05 0.05 -0.57 -0.04 3.22 2.70 2b8kJ1 ARG 48 HD3 0.08 -0.01 -0.14 -0.04 3.22 3.11 2b8kJ1 MET 49 H -0.01 0.13 -0.68 -0.55 8.47 7.37 2b8kJ1 MET 49 HA -0.03 0.03 0.30 -0.75 4.52 4.07 2b8kJ1 MET 49 HB2 -0.08 -0.03 -0.03 -0.04 2.15 1.97 2b8kJ1 MET 49 HB3 -0.08 0.08 -0.12 -0.04 2.03 1.88 2b8kJ1 MET 49 HG2 -0.26 0.00 -0.15 -0.04 2.63 2.18 2b8kJ1 MET 49 HG3 -0.24 0.08 -0.09 -0.04 2.56 2.27 2b8kJ1 MET 49 HE3 -0.09 0.01 0.03 -0.04 2.10 2.00 2b8kJ1 ILE 50 H -0.03 0.29 -0.23 -0.55 8.25 7.72 2b8kJ1 ILE 50 HA 0.01 0.12 0.50 -0.75 4.18 4.06 2b8kJ1 ILE 50 HB -0.17 -0.03 0.10 -0.04 1.89 1.75 2b8kJ1 ILE 50 HG12 -0.04 -0.00 0.02 -0.04 1.49 1.43 2b8kJ1 ILE 50 HG13 -0.06 -0.01 0.01 -0.04 1.21 1.11 2b8kJ1 ILE 50 HG23 -0.36 0.00 -0.15 -0.04 0.93 0.38 2b8kJ1 ILE 50 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 2b8kJ1 LEU 51 H -0.05 0.27 -0.01 -0.55 8.37 8.03 2b8kJ1 LEU 51 HA 0.01 0.00 0.25 -0.75 4.35 3.86 2b8kJ1 LEU 51 HB2 0.02 -0.06 0.04 -0.04 1.64 1.60 2b8kJ1 LEU 51 HB3 0.03 0.02 0.00 -0.04 1.64 1.65 2b8kJ1 LEU 51 HG 0.05 0.06 -0.14 -0.04 1.64 1.57 2b8kJ1 LEU 51 HD13 0.08 -0.01 0.08 -0.04 0.93 1.05 2b8kJ1 LEU 51 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.83 2b8kJ1 THR 52 H 0.04 0.08 -1.07 -0.55 8.28 6.78 2b8kJ1 THR 52 HA 0.06 0.18 1.06 -0.75 4.39 4.95 2b8kJ1 THR 52 HB 0.07 0.04 0.03 -0.04 4.32 4.42 2b8kJ1 THR 52 HG23 0.06 -0.03 -0.12 -0.04 1.22 1.08 2b8kJ1 HIS 53 H 0.10 0.27 0.08 -0.55 8.41 8.31 2b8kJ1 HIS 53 HA -0.03 -0.08 0.36 -0.75 4.63 4.13 2b8kJ1 HIS 53 HB2 -0.13 0.02 0.14 -0.04 3.26 3.26 2b8kJ1 HIS 53 HB3 -0.18 0.06 0.20 -0.04 3.20 3.23 2b8kJ1 HIS 53 HD2 -0.12 0.05 -0.54 -0.04 6.97 6.32 2b8kJ1 HIS 53 HE1 -0.79 -0.24 -0.63 -0.04 7.75 6.05 2b8kJ1 VAL 54 H 0.23 0.12 0.18 -0.55 8.24 8.22 2b8kJ1 VAL 54 HA -0.02 0.14 0.81 -0.75 4.13 4.30 2b8kJ1 VAL 54 HB 0.08 -0.04 0.21 -0.04 2.12 2.33 2b8kJ1 VAL 54 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 2b8kJ1 VAL 54 HG23 0.06 0.03 0.03 -0.04 0.95 1.02 2b8kJ1 ASP 55 H -0.14 0.21 0.05 -0.55 8.40 7.96 2b8kJ1 ASP 55 HA 0.31 0.18 0.29 -0.75 4.63 4.66 2b8kJ1 ASP 55 HB2 -0.19 0.11 0.08 -0.04 2.71 2.66 2b8kJ1 ASP 55 HB3 0.11 0.01 0.15 -0.04 2.70 2.93 2b8kJ1 LEU 56 H 0.08 0.78 0.10 -0.55 8.37 8.78 2b8kJ1 LEU 56 HA -0.13 -0.02 0.29 -0.75 4.35 3.74 2b8kJ1 LEU 56 HB2 0.17 0.03 0.11 -0.04 1.64 1.91 2b8kJ1 LEU 56 HB3 -0.63 -0.07 0.05 -0.04 1.64 0.95 2b8kJ1 LEU 56 HG 0.07 0.30 0.17 -0.04 1.64 2.14 2b8kJ1 LEU 56 HD13 0.07 -0.01 0.04 -0.04 0.93 0.99 2b8kJ1 LEU 56 HD23 -0.05 -0.04 -0.01 -0.04 0.89 0.75 2b8kJ1 ILE 57 H 0.21 0.20 -0.27 -0.55 8.25 7.84 2b8kJ1 ILE 57 HA 0.80 0.05 0.37 -0.75 4.18 4.64 2b8kJ1 ILE 57 HB 0.18 0.03 0.09 -0.04 1.89 2.15 2b8kJ1 ILE 57 HG12 0.14 0.03 -0.32 -0.04 1.49 1.30 2b8kJ1 ILE 57 HG13 0.16 0.01 0.02 -0.04 1.21 1.37 2b8kJ1 ILE 57 HG23 0.10 0.01 0.04 -0.04 0.93 1.03 2b8kJ1 ILE 57 HD13 0.06 0.01 -0.02 -0.04 0.88 0.90 2b8kJ1 GLU 58 H 0.08 0.49 -0.19 -0.55 8.60 8.43 2b8kJ1 GLU 58 HA 0.08 0.01 0.36 -0.75 4.29 3.99 2b8kJ1 GLU 58 HB2 0.06 0.13 0.10 -0.04 2.09 2.34 2b8kJ1 GLU 58 HB3 0.04 0.02 -0.04 -0.04 1.99 1.97 2b8kJ1 GLU 58 HG2 0.13 -0.05 0.07 -0.04 2.34 2.44 2b8kJ1 GLU 58 HG3 0.11 0.00 0.03 -0.04 2.34 2.45 2b8kJ1 LYS 59 H -0.09 0.51 -0.11 -0.55 8.42 8.18 2b8kJ1 LYS 59 HA -0.08 0.05 0.48 -0.75 4.32 4.01 2b8kJ1 LYS 59 HB2 -0.37 0.03 0.08 -0.04 1.87 1.57 2b8kJ1 LYS 59 HB3 -0.14 -0.02 0.05 -0.04 1.79 1.63 2b8kJ1 LYS 59 HG2 -0.09 -0.07 0.04 -0.04 1.46 1.30 2b8kJ1 LYS 59 HG3 -0.17 -0.05 0.06 -0.04 1.46 1.25 2b8kJ1 LYS 59 HD2 -0.08 0.00 -0.01 -0.04 1.69 1.57 2b8kJ1 LYS 59 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 2b8kJ1 LYS 59 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2b8kJ1 LYS 59 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 2b8kJ1 PHE 60 H -0.15 0.38 -0.08 -0.55 8.34 7.94 2b8kJ1 PHE 60 HA 0.30 -0.00 0.32 -0.75 4.62 4.48 2b8kJ1 PHE 60 HB2 0.07 0.11 0.22 -0.04 3.15 3.51 2b8kJ1 PHE 60 HB3 0.08 -0.03 -0.02 -0.04 3.06 3.05 2b8kJ1 PHE 60 HD2 0.06 -0.07 -0.08 -0.04 7.28 7.15 2b8kJ1 PHE 60 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.31 2b8kJ1 PHE 60 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2b8kJ1 LEU 61 H 0.21 0.90 0.01 -0.55 8.37 8.94 2b8kJ1 LEU 61 HA 0.14 -0.04 0.33 -0.75 4.35 4.02 2b8kJ1 LEU 61 HB2 0.09 0.13 0.13 -0.04 1.64 1.95 2b8kJ1 LEU 61 HB3 0.07 -0.02 -0.04 -0.04 1.64 1.61 2b8kJ1 LEU 61 HG 0.13 -0.00 0.01 -0.04 1.64 1.74 2b8kJ1 LEU 61 HD13 0.09 -0.04 -0.11 -0.04 0.93 0.82 2b8kJ1 LEU 61 HD23 0.07 -0.01 0.01 -0.04 0.89 0.91 2b8kJ1 ARG 62 H 0.03 0.30 -0.51 -0.55 8.46 7.73 2b8kJ1 ARG 62 HA -0.01 0.02 0.32 -0.75 4.34 3.91 2b8kJ1 ARG 62 HB2 -0.06 0.07 0.18 -0.04 1.90 2.04 2b8kJ1 ARG 62 HB3 -0.20 0.06 0.11 -0.04 1.80 1.73 2b8kJ1 ARG 62 HG2 -0.11 0.01 0.21 -0.04 1.67 1.73 2b8kJ1 ARG 62 HG3 -0.05 -0.04 0.10 -0.04 1.67 1.65 2b8kJ1 ARG 62 HD2 -0.05 -0.03 0.04 -0.04 3.22 3.15 2b8kJ1 ARG 62 HD3 -0.11 -0.01 0.06 -0.04 3.22 3.12 2b8kJ1 TYR 63 H 0.19 0.34 -0.61 -0.55 8.29 7.65 2b8kJ1 TYR 63 HA 0.03 0.09 0.72 -0.75 4.56 4.65 2b8kJ1 TYR 63 HB2 0.06 0.12 0.17 -0.04 3.06 3.37 2b8kJ1 TYR 63 HB3 0.04 -0.16 0.18 -0.04 2.98 3.00 2b8kJ1 TYR 63 HD2 0.08 0.17 0.08 -0.04 7.15 7.43 2b8kJ1 TYR 63 HE2 0.05 -0.06 -0.06 -0.04 6.85 6.73 2b8kJ1 ASN 64 H 0.20 0.02 0.04 -0.55 8.53 8.24 2b8kJ1 ASN 64 HA 0.07 0.22 0.71 -0.75 4.76 5.00 2b8kJ1 ASN 64 HB2 0.09 0.01 -0.28 -0.04 2.88 2.66 2b8kJ1 ASN 64 HB3 0.07 -0.02 0.14 -0.04 2.79 2.94 2b8kJ1 ASN 64 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 2b8kJ1 ASN 64 HD22 0.04 -0.02 -0.00 -0.04 7.74 7.71 2b8kJ1 PRO 65 HA 0.03 0.26 0.65 -0.51 4.44 4.86 2b8kJ1 PRO 65 HB2 0.02 0.02 0.08 -0.04 2.28 2.36 2b8kJ1 PRO 65 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 2b8kJ1 PRO 65 HG2 0.02 0.03 0.09 -0.04 2.03 2.12 2b8kJ1 PRO 65 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2b8kJ1 PRO 65 HD2 0.05 0.06 0.17 -0.04 3.68 3.93 2b8kJ1 PRO 65 HD3 0.04 0.12 0.11 -0.04 3.65 3.88