============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 110.348 38.420 -22.280 -99.200 -91.000 TYR 4 0.840 111.958 28.299 -26.624 -99.200 -91.000 HIS 13 0.900 102.496 14.304 -4.916 -99.200 -91.000 TYR 14 0.840 97.626 15.741 -9.353 -99.200 -91.000 PHE 19 1.000 104.093 16.328 -19.325 -99.200 -91.000 TYR 26 0.840 107.465 34.314 -21.613 -99.200 -91.000 HIS 27 0.900 105.222 30.336 -20.904 -99.200 -91.000 TRP 37 1.040 94.715 18.424 -15.090 -99.200 -91.000 TRP6 37 1.020 96.496 18.211 -13.543 -99.200 -91.000 HIS 50 0.900 97.265 25.996 -10.085 -99.200 -91.000 TRP 51 1.040 101.174 25.520 -3.111 -99.200 -91.000 TRP6 51 1.020 102.546 27.343 -2.490 -99.200 -91.000 PHE 61 1.000 111.445 27.030 -6.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bpsA1 HIS -1 HA -0.23 -0.06 0.21 -0.75 4.63 3.80 2bpsA1 HIS -1 HB2 -0.27 0.02 0.05 -0.04 3.26 3.01 2bpsA1 HIS -1 HB3 -0.62 -0.02 0.07 -0.04 3.20 2.58 2bpsA1 HIS -1 HD2 -1.04 -0.00 -0.08 -0.04 6.97 5.81 2bpsA1 HIS -1 HE1 -0.10 0.01 -0.02 -0.04 7.75 7.60 2bpsA1 GLY 0 H -0.41 0.19 0.10 -0.55 8.43 7.76 2bpsA1 GLY 0 HA2 -0.40 0.02 0.26 -0.51 4.01 3.38 2bpsA1 GLY 0 HA3 -0.28 0.04 0.95 -0.51 4.01 4.21 2bpsA1 SER 1 H -0.14 0.00 0.13 -0.55 8.46 7.90 2bpsA1 SER 1 HA -0.20 0.09 0.45 -0.75 4.49 4.08 2bpsA1 SER 1 HB2 -0.09 0.16 -0.15 -0.04 3.95 3.83 2bpsA1 SER 1 HB3 -0.06 -0.06 -0.00 -0.04 3.93 3.77 2bpsA1 TYR 2 H -0.12 0.17 0.09 -0.55 8.29 7.87 2bpsA1 TYR 2 HA 0.03 0.15 0.45 -0.75 4.56 4.43 2bpsA1 TYR 2 HB2 0.01 0.00 0.08 -0.04 3.06 3.11 2bpsA1 TYR 2 HB3 0.02 0.04 -0.14 -0.04 2.98 2.86 2bpsA1 TYR 2 HD2 0.03 -0.00 -0.36 -0.04 7.15 6.78 2bpsA1 TYR 2 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.79 2bpsA1 ILE 3 H 0.17 0.57 0.36 -0.55 8.25 8.79 2bpsA1 ILE 3 HA 0.05 0.14 0.94 -0.75 4.18 4.56 2bpsA1 ILE 3 HB 0.01 -0.08 -0.11 -0.04 1.89 1.68 2bpsA1 ILE 3 HG12 0.06 0.11 0.05 -0.04 1.49 1.67 2bpsA1 ILE 3 HG13 0.02 -0.06 -0.26 -0.04 1.21 0.87 2bpsA1 ILE 3 HG23 0.02 0.08 -0.14 -0.04 0.93 0.85 2bpsA1 ILE 3 HD13 -0.01 0.01 -0.26 -0.04 0.88 0.58 2bpsA1 ASP 4 H 0.02 0.13 0.18 -0.55 8.40 8.18 2bpsA1 ASP 4 HA -0.00 0.27 0.99 -0.75 4.63 5.13 2bpsA1 ASP 4 HB2 -0.00 -0.08 0.23 -0.04 2.71 2.82 2bpsA1 ASP 4 HB3 -0.01 0.06 0.02 -0.04 2.70 2.72 2bpsA1 ILE 5 H -0.03 0.72 0.36 -0.55 8.25 8.74 2bpsA1 ILE 5 HA -0.04 0.17 0.93 -0.75 4.18 4.49 2bpsA1 ILE 5 HB -0.06 0.05 0.06 -0.04 1.89 1.89 2bpsA1 ILE 5 HG12 -0.04 0.11 -0.06 -0.04 1.49 1.45 2bpsA1 ILE 5 HG13 -0.10 -0.05 -0.29 -0.04 1.21 0.72 2bpsA1 ILE 5 HG23 -0.03 -0.00 -0.46 -0.04 0.93 0.40 2bpsA1 ILE 5 HD13 -0.05 -0.02 -0.19 -0.04 0.88 0.58 2bpsA1 THR 6 H -0.08 0.58 0.35 -0.55 8.28 8.57 2bpsA1 THR 6 HA -0.19 0.19 1.11 -0.75 4.39 4.75 2bpsA1 THR 6 HB -0.07 -0.07 0.12 -0.04 4.32 4.26 2bpsA1 THR 6 HG23 -0.10 0.01 -0.22 -0.04 1.22 0.87 2bpsA1 ILE 7 H -0.54 0.80 0.35 -0.55 8.25 8.31 2bpsA1 ILE 7 HA -0.19 0.22 1.07 -0.75 4.18 4.53 2bpsA1 ILE 7 HB -1.40 -0.04 0.09 -0.04 1.89 0.50 2bpsA1 ILE 7 HG12 -0.66 0.01 -0.16 -0.04 1.49 0.64 2bpsA1 ILE 7 HG13 -0.34 0.04 -0.10 -0.04 1.21 0.76 2bpsA1 ILE 7 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.74 2bpsA1 ILE 7 HD13 -0.15 0.02 -0.32 -0.04 0.88 0.38 2bpsA1 ASP 8 H -0.07 0.73 0.34 -0.55 8.40 8.85 2bpsA1 ASP 8 HA -0.02 0.25 1.06 -0.75 4.63 5.16 2bpsA1 ASP 8 HB2 -0.04 0.02 -0.11 -0.04 2.71 2.53 2bpsA1 ASP 8 HB3 -0.03 -0.05 0.15 -0.04 2.70 2.72 2bpsA1 LEU 9 H 0.04 0.75 0.12 -0.55 8.37 8.73 2bpsA1 LEU 9 HA 0.13 0.16 0.69 -0.75 4.35 4.58 2bpsA1 LEU 9 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 2bpsA1 LEU 9 HB3 0.04 -0.12 0.14 -0.04 1.64 1.65 2bpsA1 LEU 9 HG 0.09 0.01 -0.20 -0.04 1.64 1.51 2bpsA1 LEU 9 HD13 -0.19 0.00 -0.11 -0.04 0.93 0.60 2bpsA1 LEU 9 HD23 -0.14 0.02 -0.10 -0.04 0.89 0.62 2bpsA1 LYS 10 H 0.00 0.21 -0.62 -0.55 8.42 7.46 2bpsA1 LYS 10 HA 0.05 0.11 0.34 -0.75 4.32 4.07 2bpsA1 LYS 10 HB2 -0.03 -0.00 0.04 -0.04 1.87 1.84 2bpsA1 LYS 10 HB3 -0.19 -0.02 0.06 -0.04 1.79 1.60 2bpsA1 LYS 10 HG2 0.13 0.04 -0.22 -0.04 1.46 1.37 2bpsA1 LYS 10 HG3 0.04 0.03 0.01 -0.04 1.46 1.50 2bpsA1 LYS 10 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 2bpsA1 LYS 10 HD3 0.09 0.02 -0.05 -0.04 1.68 1.70 2bpsA1 LYS 10 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2bpsA1 LYS 10 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2bpsA1 HIS 11 H 0.02 0.14 -0.18 -0.55 8.41 7.84 2bpsA1 HIS 11 HA -0.03 0.14 0.45 -0.75 4.63 4.43 2bpsA1 HIS 11 HB2 0.12 0.10 0.08 -0.04 3.26 3.52 2bpsA1 HIS 11 HB3 -0.19 -0.01 0.19 -0.04 3.20 3.16 2bpsA1 HIS 11 HD2 0.02 0.05 -0.19 -0.04 6.97 6.81 2bpsA1 HIS 11 HE1 0.07 -0.02 -0.07 -0.04 7.75 7.68 2bpsA1 TYR 12 H 0.22 0.37 -0.82 -0.55 8.29 7.51 2bpsA1 TYR 12 HA 0.10 0.21 0.66 -0.75 4.56 4.78 2bpsA1 TYR 12 HB2 -0.01 -0.07 0.09 -0.04 3.06 3.03 2bpsA1 TYR 12 HB3 -0.01 -0.04 0.11 -0.04 2.98 3.00 2bpsA1 TYR 12 HD2 0.25 -0.08 -0.24 -0.04 7.15 7.05 2bpsA1 TYR 12 HE2 0.34 0.15 -0.09 -0.04 6.85 7.21 2bpsA1 ASN 13 H 0.10 0.08 0.10 -0.55 8.53 8.26 2bpsA1 ASN 13 HA 0.03 0.18 0.50 -0.75 4.76 4.72 2bpsA1 ASN 13 HB2 -0.02 0.05 0.14 -0.04 2.88 3.01 2bpsA1 ASN 13 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 2bpsA1 ASN 13 HD21 -0.17 -0.08 -0.17 -0.04 7.03 6.56 2bpsA1 ASN 13 HD22 -0.13 0.25 -0.28 -0.04 7.74 7.54 2bpsA1 GLY 14 H 0.09 0.22 -0.42 -0.55 8.43 7.77 2bpsA1 GLY 14 HA2 0.06 0.02 0.08 -0.51 4.01 3.65 2bpsA1 GLY 14 HA3 0.03 0.11 0.40 -0.51 4.01 4.04 2bpsA1 SER 15 H 0.01 -0.03 -0.25 -0.55 8.46 7.63 2bpsA1 SER 15 HA 0.02 0.21 0.54 -0.75 4.49 4.51 2bpsA1 SER 15 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 2bpsA1 SER 15 HB3 -0.01 0.08 0.00 -0.04 3.93 3.95 2bpsA1 VAL 16 H 0.07 0.25 0.13 -0.55 8.24 8.13 2bpsA1 VAL 16 HA 0.06 0.24 0.94 -0.75 4.13 4.60 2bpsA1 VAL 16 HB 0.02 -0.02 0.08 -0.04 2.12 2.16 2bpsA1 VAL 16 HG13 -0.03 0.00 -0.20 -0.04 0.97 0.70 2bpsA1 VAL 16 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.65 2bpsA1 PHE 17 H -0.12 0.44 0.30 -0.55 8.34 8.41 2bpsA1 PHE 17 HA -0.02 0.21 0.99 -0.75 4.62 5.04 2bpsA1 PHE 17 HB2 -0.03 0.05 0.13 -0.04 3.15 3.26 2bpsA1 PHE 17 HB3 -0.04 0.00 -0.12 -0.04 3.06 2.86 2bpsA1 PHE 17 HD2 -0.04 0.07 -0.16 -0.04 7.28 7.11 2bpsA1 PHE 17 HE2 -0.05 -0.02 -0.14 -0.04 7.38 7.12 2bpsA1 PHE 17 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 2bpsA1 ASP 18 H 0.11 0.17 0.21 -0.55 8.40 8.34 2bpsA1 ASP 18 HA -0.14 0.19 1.07 -0.75 4.63 4.99 2bpsA1 ASP 18 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 2bpsA1 ASP 18 HB3 -0.02 0.04 0.05 -0.04 2.70 2.73 2bpsA1 LEU 19 H -0.08 0.66 0.30 -0.55 8.37 8.70 2bpsA1 LEU 19 HA 0.05 0.15 0.84 -0.75 4.35 4.64 2bpsA1 LEU 19 HB2 -0.02 0.02 -0.34 -0.04 1.64 1.26 2bpsA1 LEU 19 HB3 -0.07 -0.06 -0.08 -0.04 1.64 1.39 2bpsA1 LEU 19 HG 0.16 0.02 -0.12 -0.04 1.64 1.65 2bpsA1 LEU 19 HD13 -0.01 -0.02 -0.24 -0.04 0.93 0.62 2bpsA1 LEU 19 HD23 0.04 0.01 -0.08 -0.04 0.89 0.83 2bpsA1 ARG 20 H 0.00 0.25 0.13 -0.55 8.46 8.29 2bpsA1 ARG 20 HA 0.00 0.41 1.11 -0.75 4.34 5.11 2bpsA1 ARG 20 HB2 -0.04 -0.01 -0.03 -0.04 1.90 1.79 2bpsA1 ARG 20 HB3 -0.07 -0.01 0.13 -0.04 1.80 1.81 2bpsA1 ARG 20 HG2 -0.22 -0.03 -0.38 -0.04 1.67 0.99 2bpsA1 ARG 20 HG3 -0.03 0.01 -0.18 -0.04 1.67 1.43 2bpsA1 ARG 20 HD2 -0.19 0.01 -0.06 -0.04 3.22 2.94 2bpsA1 ARG 20 HD3 -0.29 -0.02 -0.12 -0.04 3.22 2.75 2bpsA1 LEU 21 H 0.09 0.48 0.24 -0.55 8.37 8.63 2bpsA1 LEU 21 HA 0.18 0.16 0.69 -0.75 4.35 4.63 2bpsA1 LEU 21 HB2 0.09 -0.01 0.09 -0.04 1.64 1.77 2bpsA1 LEU 21 HB3 0.03 0.01 -0.33 -0.04 1.64 1.30 2bpsA1 LEU 21 HG 0.14 0.16 -0.44 -0.04 1.64 1.46 2bpsA1 LEU 21 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.57 2bpsA1 LEU 21 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 2bpsA1 SER 22 H 0.42 0.18 0.13 -0.55 8.46 8.64 2bpsA1 SER 22 HA 0.09 0.11 0.37 -0.75 4.49 4.30 2bpsA1 SER 22 HB2 0.07 0.08 0.05 -0.04 3.95 4.11 2bpsA1 SER 22 HB3 0.20 0.03 0.15 -0.04 3.93 4.26 2bpsA1 ASP 23 H 0.02 0.69 0.32 -0.55 8.40 8.88 2bpsA1 ASP 23 HA 0.01 0.12 0.41 -0.75 4.63 4.42 2bpsA1 ASP 23 HB2 -0.02 -0.07 0.07 -0.04 2.71 2.64 2bpsA1 ASP 23 HB3 -0.00 0.12 0.11 -0.04 2.70 2.89 2bpsA1 TYR 24 H 0.12 0.08 -0.49 -0.55 8.29 7.44 2bpsA1 TYR 24 HA -0.10 0.06 0.61 -0.75 4.56 4.38 2bpsA1 TYR 24 HB2 -0.15 0.01 0.08 -0.04 3.06 2.96 2bpsA1 TYR 24 HB3 -0.34 -0.09 0.02 -0.04 2.98 2.53 2bpsA1 TYR 24 HD2 -0.13 -0.13 0.01 -0.04 7.15 6.86 2bpsA1 TYR 24 HE2 -0.15 -0.04 -0.00 -0.04 6.85 6.62 2bpsA1 HIS 25 H -0.19 0.22 -0.38 -0.55 8.41 7.52 2bpsA1 HIS 25 HA -0.45 0.17 0.62 -0.75 4.63 4.20 2bpsA1 HIS 25 HB2 -0.19 0.13 0.07 -0.04 3.26 3.23 2bpsA1 HIS 25 HB3 -0.18 0.02 -0.04 -0.04 3.20 2.96 2bpsA1 HIS 25 HD2 -0.10 0.08 0.12 -0.04 6.97 7.02 2bpsA1 HIS 25 HE1 -0.07 0.02 0.01 -0.04 7.75 7.66 2bpsA1 PRO 26 HA -0.04 0.31 0.51 -0.51 4.44 4.71 2bpsA1 PRO 26 HB2 -0.06 -0.17 0.13 -0.04 2.28 2.14 2bpsA1 PRO 26 HB3 -0.05 0.21 0.10 -0.04 2.02 2.24 2bpsA1 PRO 26 HG2 -0.03 0.03 0.10 -0.04 2.03 2.10 2bpsA1 PRO 26 HG3 -0.03 0.12 0.07 -0.04 2.03 2.14 2bpsA1 PRO 26 HD2 0.01 0.01 0.24 -0.04 3.68 3.89 2bpsA1 PRO 26 HD3 -0.06 0.20 0.27 -0.04 3.65 4.02 2bpsA1 VAL 27 H -0.06 0.80 0.13 -0.55 8.24 8.57 2bpsA1 VAL 27 HA -0.06 -0.02 0.24 -0.75 4.13 3.54 2bpsA1 VAL 27 HB -0.04 0.06 -0.02 -0.04 2.12 2.08 2bpsA1 VAL 27 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.72 2bpsA1 VAL 27 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.71 2bpsA1 LYS 28 H -0.09 0.34 -0.59 -0.55 8.42 7.53 2bpsA1 LYS 28 HA -0.19 -0.01 0.38 -0.75 4.32 3.74 2bpsA1 LYS 28 HB2 -0.16 0.18 0.12 -0.04 1.87 1.97 2bpsA1 LYS 28 HB3 -0.12 -0.02 0.08 -0.04 1.79 1.68 2bpsA1 LYS 28 HG2 -0.23 -0.04 -0.24 -0.04 1.46 0.91 2bpsA1 LYS 28 HG3 -0.59 -0.06 0.01 -0.04 1.46 0.78 2bpsA1 LYS 28 HD2 -0.14 -0.02 -0.05 -0.04 1.69 1.44 2bpsA1 LYS 28 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.51 2bpsA1 LYS 28 HE2 -0.08 0.09 0.00 -0.04 2.99 2.97 2bpsA1 LYS 28 HE3 -0.08 -0.02 -0.03 -0.04 2.99 2.82 2bpsA1 LYS 29 H -0.10 0.76 -0.07 -0.55 8.42 8.45 2bpsA1 LYS 29 HA -0.13 -0.02 0.35 -0.75 4.32 3.77 2bpsA1 LYS 29 HB2 -0.15 0.20 0.09 -0.04 1.87 1.96 2bpsA1 LYS 29 HB3 -0.26 -0.02 -0.15 -0.04 1.79 1.32 2bpsA1 LYS 29 HG2 -0.14 0.02 0.08 -0.04 1.46 1.38 2bpsA1 LYS 29 HG3 -0.79 0.00 0.02 -0.04 1.46 0.65 2bpsA1 LYS 29 HD2 -0.24 -0.02 0.01 -0.04 1.69 1.41 2bpsA1 LYS 29 HD3 -0.14 -0.07 0.11 -0.04 1.68 1.54 2bpsA1 LYS 29 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 2bpsA1 LYS 29 HE3 -0.15 0.02 0.01 -0.04 2.99 2.83 2bpsA1 VAL 30 H -0.08 0.38 -0.37 -0.55 8.24 7.63 2bpsA1 VAL 30 HA -0.01 -0.00 0.30 -0.75 4.13 3.67 2bpsA1 VAL 30 HB -0.03 0.29 0.03 -0.04 2.12 2.38 2bpsA1 VAL 30 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 2bpsA1 VAL 30 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.76 2bpsA1 ILE 31 H -0.07 0.56 -0.34 -0.55 8.25 7.84 2bpsA1 ILE 31 HA 0.16 0.03 0.46 -0.75 4.18 4.07 2bpsA1 ILE 31 HB -0.29 0.14 0.13 -0.04 1.89 1.84 2bpsA1 ILE 31 HG12 0.04 -0.05 -0.08 -0.04 1.49 1.35 2bpsA1 ILE 31 HG13 -0.07 0.05 -0.01 -0.04 1.21 1.15 2bpsA1 ILE 31 HG23 -0.25 -0.01 -0.07 -0.04 0.93 0.56 2bpsA1 ILE 31 HD13 -0.11 0.00 -0.07 -0.04 0.88 0.66 2bpsA1 ASP 32 H -0.09 0.32 -0.02 -0.55 8.40 8.06 2bpsA1 ASP 32 HA -0.02 0.05 0.41 -0.75 4.63 4.31 2bpsA1 ASP 32 HB2 -0.06 0.06 0.16 -0.04 2.71 2.83 2bpsA1 ASP 32 HB3 -0.03 0.00 0.02 -0.04 2.70 2.65 2bpsA1 ILE 33 H 0.01 0.54 -0.10 -0.55 8.25 8.15 2bpsA1 ILE 33 HA 0.01 0.01 0.37 -0.75 4.18 3.82 2bpsA1 ILE 33 HB 0.09 0.09 0.05 -0.04 1.89 2.08 2bpsA1 ILE 33 HG12 -0.03 -0.03 0.01 -0.04 1.49 1.40 2bpsA1 ILE 33 HG13 -0.06 0.19 0.06 -0.04 1.21 1.36 2bpsA1 ILE 33 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 2bpsA1 ILE 33 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 2bpsA1 ALA 34 H 0.19 0.48 -0.29 -0.55 8.40 8.23 2bpsA1 ALA 34 HA 0.03 -0.05 0.32 -0.75 4.34 3.89 2bpsA1 ALA 34 HB3 0.31 0.03 0.08 -0.04 1.41 1.80 2bpsA1 TRP 35 H 0.46 0.53 -0.17 -0.55 7.97 8.25 2bpsA1 TRP 35 HA -0.08 -0.03 0.44 -0.75 4.62 4.20 2bpsA1 TRP 35 HB2 -0.06 0.12 0.18 -0.04 3.23 3.43 2bpsA1 TRP 35 HB3 -0.04 0.00 0.01 -0.04 3.23 3.15 2bpsA1 TRP 35 HD1 -0.02 0.03 0.08 -0.04 7.22 7.28 2bpsA1 TRP 35 HE1 0.01 -0.11 0.09 -0.04 10.20 10.15 2bpsA1 TRP 35 HE3 -0.10 0.20 0.05 -0.04 7.59 7.69 2bpsA1 TRP 35 HZ2 -0.11 0.10 -0.53 -0.04 7.44 6.86 2bpsA1 TRP 35 HZ3 -0.28 -0.04 -0.05 -0.04 7.13 6.72 2bpsA1 TRP 35 HH2 -1.57 0.02 -0.10 -0.04 7.19 5.50 2bpsA1 GLN 36 H 0.09 0.38 -0.14 -0.55 8.47 8.25 2bpsA1 GLN 36 HA 0.02 0.01 0.45 -0.75 4.36 4.08 2bpsA1 GLN 36 HB2 -0.01 0.03 0.20 -0.04 2.15 2.33 2bpsA1 GLN 36 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 2bpsA1 GLN 36 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 2bpsA1 GLN 36 HG3 0.04 0.16 0.03 -0.04 2.39 2.58 2bpsA1 GLN 36 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.80 2bpsA1 GLN 36 HE22 0.00 -0.00 -0.16 -0.04 7.69 7.48 2bpsA1 ALA 37 H -0.13 0.60 0.04 -0.55 8.40 8.36 2bpsA1 ALA 37 HA -0.16 0.00 0.39 -0.75 4.34 3.82 2bpsA1 ALA 37 HB3 -0.41 -0.04 0.05 -0.04 1.41 0.97 2bpsA1 GLN 38 H -0.31 0.57 -0.06 -0.55 8.47 8.12 2bpsA1 GLN 38 HA -0.22 0.17 0.91 -0.75 4.36 4.46 2bpsA1 GLN 38 HB2 -0.38 0.14 0.06 -0.04 2.15 1.93 2bpsA1 GLN 38 HB3 -0.32 -0.09 -0.11 -0.04 2.02 1.46 2bpsA1 GLN 38 HG2 -0.15 -0.10 -0.07 -0.04 2.40 2.03 2bpsA1 GLN 38 HG3 -0.17 -0.03 0.04 -0.04 2.39 2.19 2bpsA1 GLN 38 HE21 -0.08 0.00 -0.18 -0.04 6.97 6.68 2bpsA1 GLN 38 HE22 0.05 -0.11 -0.19 -0.04 7.69 7.39 2bpsA1 SER 39 H -0.16 0.10 0.07 -0.55 8.46 7.92 2bpsA1 SER 39 HA -0.12 0.22 0.57 -0.75 4.49 4.41 2bpsA1 SER 39 HB2 -0.09 -0.04 0.23 -0.04 3.95 4.01 2bpsA1 SER 39 HB3 -0.07 0.01 0.16 -0.04 3.93 3.99 2bpsA1 VAL 40 H -0.35 0.57 -0.33 -0.55 8.24 7.58 2bpsA1 VAL 40 HA -0.22 0.08 0.66 -0.75 4.13 3.90 2bpsA1 VAL 40 HB -0.83 -0.07 -0.08 -0.04 2.12 1.10 2bpsA1 VAL 40 HG13 -1.55 0.07 0.08 -0.04 0.97 -0.47 2bpsA1 VAL 40 HG23 -0.86 -0.04 -0.11 -0.04 0.95 -0.11 2bpsA1 SER 41 H -0.04 0.32 0.09 -0.55 8.46 8.29 2bpsA1 SER 41 HA 0.07 0.08 0.50 -0.75 4.49 4.39 2bpsA1 SER 41 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 2bpsA1 SER 41 HB3 0.02 0.00 0.23 -0.04 3.93 4.14 2bpsA1 MET 42 H 0.30 0.33 -0.05 -0.55 8.47 8.50 2bpsA1 MET 42 HA 0.20 0.25 1.17 -0.75 4.52 5.39 2bpsA1 MET 42 HB2 0.75 -0.16 0.03 -0.04 2.15 2.73 2bpsA1 MET 42 HB3 0.51 0.16 0.04 -0.04 2.03 2.70 2bpsA1 MET 42 HG2 0.18 -0.14 -0.36 -0.04 2.63 2.26 2bpsA1 MET 42 HG3 0.81 -0.03 -0.10 -0.04 2.56 3.20 2bpsA1 MET 42 HE3 0.01 -0.04 -0.08 -0.04 2.10 1.95 2bpsA1 PRO 43 HA 0.83 0.02 0.31 -0.51 4.44 5.08 2bpsA1 PRO 43 HB2 -0.14 0.06 0.20 -0.04 2.28 2.35 2bpsA1 PRO 43 HB3 0.14 -0.01 0.11 -0.04 2.02 2.22 2bpsA1 PRO 43 HG2 0.04 0.16 -0.07 -0.04 2.03 2.12 2bpsA1 PRO 43 HG3 0.03 -0.02 0.07 -0.04 2.03 2.06 2bpsA1 PRO 43 HD2 0.12 0.10 0.36 -0.04 3.68 4.22 2bpsA1 PRO 43 HD3 0.12 0.08 0.08 -0.04 3.65 3.88 2bpsA1 PRO 44 HA 0.04 0.11 0.56 -0.51 4.44 4.64 2bpsA1 PRO 44 HB2 -0.49 0.06 -0.02 -0.04 2.28 1.79 2bpsA1 PRO 44 HB3 -2.44 0.01 0.05 -0.04 2.02 -0.40 2bpsA1 PRO 44 HG2 -0.41 0.01 -0.05 -0.04 2.03 1.54 2bpsA1 PRO 44 HG3 -0.94 0.02 -0.00 -0.04 2.03 1.07 2bpsA1 PRO 44 HD2 -0.52 0.09 0.19 -0.04 3.68 3.40 2bpsA1 PRO 44 HD3 -2.46 0.12 0.14 -0.04 3.65 1.41 2bpsA1 ARG 45 H 0.26 0.16 0.14 -0.55 8.46 8.48 2bpsA1 ARG 45 HA 0.07 0.10 0.64 -0.75 4.34 4.40 2bpsA1 ARG 45 HB2 0.23 0.03 0.10 -0.04 1.90 2.22 2bpsA1 ARG 45 HB3 0.23 0.04 0.12 -0.04 1.80 2.15 2bpsA1 ARG 45 HG2 0.11 0.14 -0.02 -0.04 1.67 1.86 2bpsA1 ARG 45 HG3 0.08 -0.03 0.08 -0.04 1.67 1.76 2bpsA1 ARG 45 HD2 0.12 -0.05 0.02 -0.04 3.22 3.27 2bpsA1 ARG 45 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 2bpsA1 GLU 46 H -0.01 0.13 0.17 -0.55 8.60 8.34 2bpsA1 GLU 46 HA -0.30 0.05 0.36 -0.75 4.29 3.65 2bpsA1 GLU 46 HB2 -0.07 0.07 0.13 -0.04 2.09 2.17 2bpsA1 GLU 46 HB3 -0.01 0.01 0.10 -0.04 1.99 2.06 2bpsA1 GLU 46 HG2 -0.12 -0.24 0.12 -0.04 2.34 2.06 2bpsA1 GLU 46 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 2bpsA1 GLY 47 H -0.30 0.15 0.09 -0.55 8.43 7.83 2bpsA1 GLY 47 HA2 -0.11 0.00 0.36 -0.51 4.01 3.76 2bpsA1 GLY 47 HA3 0.24 0.18 0.63 -0.51 4.01 4.55 2bpsA1 HIS 48 H -0.18 0.45 -0.60 -0.55 8.41 7.53 2bpsA1 HIS 48 HA -0.08 0.14 0.28 -0.75 4.63 4.22 2bpsA1 HIS 48 HB2 -0.29 0.04 -0.04 -0.04 3.26 2.93 2bpsA1 HIS 48 HB3 -0.17 -0.03 0.16 -0.04 3.20 3.12 2bpsA1 HIS 48 HD2 -0.14 -0.01 -0.11 -0.04 6.97 6.66 2bpsA1 HIS 48 HE1 -0.24 0.05 -0.12 -0.04 7.75 7.39 2bpsA1 TRP 49 H 0.28 0.19 -0.03 -0.55 7.97 7.86 2bpsA1 TRP 49 HA 0.10 0.24 0.94 -0.75 4.62 5.14 2bpsA1 TRP 49 HB2 0.08 -0.04 0.05 -0.04 3.23 3.29 2bpsA1 TRP 49 HB3 0.07 0.04 -0.04 -0.04 3.23 3.26 2bpsA1 TRP 49 HD1 0.03 0.09 -0.04 -0.04 7.22 7.26 2bpsA1 TRP 49 HE1 -0.00 -0.02 -0.00 -0.04 10.20 10.14 2bpsA1 TRP 49 HE3 0.04 0.09 -0.30 -0.04 7.59 7.38 2bpsA1 TRP 49 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.41 2bpsA1 TRP 49 HZ3 0.02 -0.02 -0.12 -0.04 7.13 6.97 2bpsA1 TRP 49 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16 2bpsA1 ILE 50 H 0.30 0.53 0.30 -0.55 8.25 8.83 2bpsA1 ILE 50 HA 0.19 0.26 1.01 -0.75 4.18 4.88 2bpsA1 ILE 50 HB 0.16 0.03 -0.01 -0.04 1.89 2.04 2bpsA1 ILE 50 HG12 0.05 0.00 -0.18 -0.04 1.49 1.33 2bpsA1 ILE 50 HG13 0.10 0.02 -0.21 -0.04 1.21 1.08 2bpsA1 ILE 50 HG23 0.14 -0.03 -0.32 -0.04 0.93 0.68 2bpsA1 ILE 50 HD13 0.07 -0.01 -0.58 -0.04 0.88 0.33 2bpsA1 ARG 51 H 0.14 0.63 0.31 -0.55 8.46 8.98 2bpsA1 ARG 51 HA 0.14 0.25 0.94 -0.75 4.34 4.93 2bpsA1 ARG 51 HB2 0.11 0.01 -0.10 -0.04 1.90 1.88 2bpsA1 ARG 51 HB3 0.09 -0.00 0.15 -0.04 1.80 2.00 2bpsA1 ARG 51 HG2 0.07 -0.06 -0.57 -0.04 1.67 1.07 2bpsA1 ARG 51 HG3 0.06 0.02 -0.24 -0.04 1.67 1.47 2bpsA1 ARG 51 HD2 0.07 0.02 -0.10 -0.04 3.22 3.18 2bpsA1 ARG 51 HD3 0.06 -0.05 -0.06 -0.04 3.22 3.13 2bpsA1 VAL 52 H 0.19 0.85 0.25 -0.55 8.24 8.99 2bpsA1 VAL 52 HA 0.08 0.23 0.87 -0.75 4.13 4.56 2bpsA1 VAL 52 HB 0.21 0.02 0.21 -0.04 2.12 2.51 2bpsA1 VAL 52 HG13 0.06 -0.05 -0.06 -0.04 0.97 0.89 2bpsA1 VAL 52 HG23 0.19 0.03 -0.06 -0.04 0.95 1.08 2bpsA1 VAL 53 H 0.04 0.51 0.31 -0.55 8.24 8.55 2bpsA1 VAL 53 HA 0.04 0.04 0.34 -0.75 4.13 3.79 2bpsA1 VAL 53 HB 0.01 -0.05 0.20 -0.04 2.12 2.24 2bpsA1 VAL 53 HG13 0.02 0.02 -0.10 -0.04 0.97 0.86 2bpsA1 VAL 53 HG23 0.01 0.04 0.07 -0.04 0.95 1.04 2bpsA1 ASN 54 H 0.03 0.08 0.00 -0.55 8.53 8.09 2bpsA1 ASN 54 HA 0.02 0.11 0.42 -0.75 4.76 4.56 2bpsA1 ASN 54 HB2 0.02 0.06 0.10 -0.04 2.88 3.02 2bpsA1 ASN 54 HB3 0.01 0.01 0.12 -0.04 2.79 2.90 2bpsA1 ASN 54 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.91 2bpsA1 ASN 54 HD22 0.02 0.07 -0.16 -0.04 7.74 7.63 2bpsA1 LYS 55 H 0.05 0.29 -0.54 -0.55 8.42 7.67 2bpsA1 LYS 55 HA 0.04 0.23 0.94 -0.75 4.32 4.77 2bpsA1 LYS 55 HB2 0.10 -0.05 0.01 -0.04 1.87 1.89 2bpsA1 LYS 55 HB3 0.09 0.01 0.08 -0.04 1.79 1.93 2bpsA1 LYS 55 HG2 0.05 0.05 -0.02 -0.04 1.46 1.50 2bpsA1 LYS 55 HG3 0.04 -0.10 -0.34 -0.04 1.46 1.03 2bpsA1 LYS 55 HD2 0.08 -0.06 -0.05 -0.04 1.69 1.61 2bpsA1 LYS 55 HD3 0.09 0.04 -0.03 -0.04 1.68 1.74 2bpsA1 LYS 55 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2bpsA1 LYS 55 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 2bpsA1 ASP 56 H 0.04 0.30 -0.02 -0.55 8.40 8.17 2bpsA1 ASP 56 HA 0.03 -0.06 0.29 -0.75 4.63 4.14 2bpsA1 ASP 56 HB2 0.02 -0.00 -0.33 -0.04 2.71 2.36 2bpsA1 ASP 56 HB3 0.01 0.01 0.23 -0.04 2.70 2.90 2bpsA1 LYS 57 H 0.06 0.18 -0.11 -0.55 8.42 8.00 2bpsA1 LYS 57 HA -0.08 0.14 0.77 -0.75 4.32 4.40 2bpsA1 LYS 57 HB2 -0.02 0.19 -0.10 -0.04 1.87 1.90 2bpsA1 LYS 57 HB3 0.08 -0.08 -0.02 -0.04 1.79 1.73 2bpsA1 LYS 57 HG2 -1.05 -0.02 -0.23 -0.04 1.46 0.12 2bpsA1 LYS 57 HG3 -0.33 -0.04 0.11 -0.04 1.46 1.16 2bpsA1 LYS 57 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 2bpsA1 LYS 57 HD3 0.08 0.01 -0.03 -0.04 1.68 1.69 2bpsA1 LYS 57 HE2 -0.32 -0.01 -0.01 -0.04 2.99 2.60 2bpsA1 LYS 57 HE3 -0.26 -0.00 0.04 -0.04 2.99 2.73 2bpsA1 VAL 58 H -0.17 0.18 0.16 -0.55 8.24 7.86 2bpsA1 VAL 58 HA 0.08 0.29 1.19 -0.75 4.13 4.93 2bpsA1 VAL 58 HB -0.05 -0.02 0.10 -0.04 2.12 2.10 2bpsA1 VAL 58 HG13 0.22 0.01 -0.17 -0.04 0.97 0.99 2bpsA1 VAL 58 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 2bpsA1 PHE 59 H 0.33 0.64 0.37 -0.55 8.34 9.13 2bpsA1 PHE 59 HA 0.18 0.18 1.00 -0.75 4.62 5.23 2bpsA1 PHE 59 HB2 0.07 -0.04 -0.00 -0.04 3.15 3.13 2bpsA1 PHE 59 HB3 0.05 0.01 0.01 -0.04 3.06 3.09 2bpsA1 PHE 59 HD2 0.06 -0.05 -0.09 -0.04 7.28 7.16 2bpsA1 PHE 59 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.33 2bpsA1 PHE 59 HZ 0.03 0.06 -0.04 -0.04 7.32 7.34 2bpsA1 SER 60 H 0.24 0.14 0.18 -0.55 8.46 8.48 2bpsA1 SER 60 HA -0.88 0.15 0.54 -0.75 4.49 3.54 2bpsA1 SER 60 HB2 0.02 0.09 0.15 -0.04 3.95 4.17 2bpsA1 SER 60 HB3 -0.04 -0.08 0.17 -0.04 3.93 3.94 2bpsA1 GLY 61 H -0.64 0.40 0.28 -0.55 8.43 7.93 2bpsA1 GLY 61 HA2 -0.09 -0.03 0.30 -0.51 4.01 3.68 2bpsA1 GLY 61 HA3 -0.15 0.14 0.47 -0.51 4.01 3.96 2bpsA1 GLU 62 H -0.18 -0.04 -0.73 -0.55 8.60 7.10 2bpsA1 GLU 62 HA -0.07 0.13 0.69 -0.75 4.29 4.29 2bpsA1 GLU 62 HB2 -0.11 -0.02 0.01 -0.04 2.09 1.92 2bpsA1 GLU 62 HB3 -0.06 0.01 -0.04 -0.04 1.99 1.86 2bpsA1 GLU 62 HG2 -0.03 0.01 -0.00 -0.04 2.34 2.27 2bpsA1 GLU 62 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 2bpsA1 CYS 63 H -0.03 0.33 -0.07 -0.55 8.50 8.19 2bpsA1 CYS 63 HA 0.01 0.04 0.37 -0.75 4.58 4.24 2bpsA1 CYS 63 HB2 0.04 0.06 -0.00 -0.04 2.97 3.03 2bpsA1 CYS 63 HB3 0.03 0.08 -0.08 -0.04 2.97 2.96 2bpsA1 LYS 64 H -0.00 0.12 0.14 -0.55 8.42 8.12 2bpsA1 LYS 64 HA -0.03 0.19 0.51 -0.75 4.32 4.23 2bpsA1 LYS 64 HB2 0.00 0.08 0.08 -0.04 1.87 1.99 2bpsA1 LYS 64 HB3 -0.00 -0.12 0.17 -0.04 1.79 1.79 2bpsA1 LYS 64 HG2 -0.01 -0.18 -0.01 -0.04 1.46 1.23 2bpsA1 LYS 64 HG3 -0.01 0.17 -0.15 -0.04 1.46 1.43 2bpsA1 LYS 64 HD2 0.08 -0.02 0.06 -0.04 1.69 1.77 2bpsA1 LYS 64 HD3 0.06 0.07 0.03 -0.04 1.68 1.79 2bpsA1 LYS 64 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 2bpsA1 LYS 64 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 2bpsA1 LEU 65 H -0.06 0.75 0.21 -0.55 8.37 8.72 2bpsA1 LEU 65 HA -0.14 -0.02 0.27 -0.75 4.35 3.70 2bpsA1 LEU 65 HB2 -0.04 0.12 0.17 -0.04 1.64 1.86 2bpsA1 LEU 65 HB3 -0.06 0.00 -0.04 -0.04 1.64 1.50 2bpsA1 LEU 65 HG -0.05 0.18 -0.21 -0.04 1.64 1.52 2bpsA1 LEU 65 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2bpsA1 LEU 65 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.65 2bpsA1 SER 66 H -0.04 0.48 -0.07 -0.55 8.46 8.28 2bpsA1 SER 66 HA -0.05 0.11 0.43 -0.75 4.49 4.24 2bpsA1 SER 66 HB2 -0.03 0.01 -0.02 -0.04 3.95 3.88 2bpsA1 SER 66 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.83 2bpsA1 ASP 67 H -0.03 0.11 -0.19 -0.55 8.40 7.74 2bpsA1 ASP 67 HA -0.01 0.05 0.37 -0.75 4.63 4.29 2bpsA1 ASP 67 HB2 -0.01 0.08 0.15 -0.04 2.71 2.89 2bpsA1 ASP 67 HB3 0.02 -0.01 0.13 -0.04 2.70 2.80 2bpsA1 CYS 68 H -0.14 0.35 -0.84 -0.55 8.50 7.32 2bpsA1 CYS 68 HA -0.12 0.16 0.80 -0.75 4.58 4.67 2bpsA1 CYS 68 HB2 -0.49 0.08 0.02 -0.04 2.97 2.53 2bpsA1 CYS 68 HB3 -1.70 -0.04 0.07 -0.04 2.97 1.26 2bpsA1 GLY 69 H -0.07 0.62 -0.12 -0.55 8.43 8.31 2bpsA1 GLY 69 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 2bpsA1 GLY 69 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2bpsA1 ILE 70 H -0.16 0.21 -0.51 -0.55 8.25 7.24 2bpsA1 ILE 70 HA -0.07 0.01 0.46 -0.75 4.18 3.83 2bpsA1 ILE 70 HB -0.15 0.05 0.05 -0.04 1.89 1.80 2bpsA1 ILE 70 HG12 -0.15 -0.04 -0.07 -0.04 1.49 1.19 2bpsA1 ILE 70 HG13 -0.40 0.17 -0.14 -0.04 1.21 0.79 2bpsA1 ILE 70 HG23 -0.07 -0.03 -0.23 -0.04 0.93 0.56 2bpsA1 ILE 70 HD13 -0.30 -0.03 -0.09 -0.04 0.88 0.42 2bpsA1 THR 71 H -0.02 0.17 0.19 -0.55 8.28 8.07 2bpsA1 THR 71 HA -0.01 0.16 0.83 -0.75 4.39 4.60 2bpsA1 THR 71 HB -0.00 0.12 0.01 -0.04 4.32 4.41 2bpsA1 THR 71 HG23 -0.00 -0.03 0.05 -0.04 1.22 1.19 2bpsA1 ASN 72 H 0.00 0.09 0.18 -0.55 8.53 8.26 2bpsA1 ASN 72 HA -0.01 0.50 0.53 -0.75 4.76 5.03 2bpsA1 ASN 72 HB2 0.00 0.04 0.08 -0.04 2.88 2.96 2bpsA1 ASN 72 HB3 0.00 0.02 0.24 -0.04 2.79 3.00 2bpsA1 ASN 72 HD21 0.03 0.22 0.19 -0.04 7.03 7.43 2bpsA1 ASN 72 HD22 0.02 -0.12 0.20 -0.04 7.74 7.80 2bpsA1 GLY 73 H -0.01 0.38 0.30 -0.55 8.43 8.56 2bpsA1 GLY 73 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.85 2bpsA1 GLY 73 HA3 -0.00 0.14 0.67 -0.51 4.01 4.31 2bpsA1 ASP 74 H -0.01 0.57 -0.33 -0.55 8.40 8.08 2bpsA1 ASP 74 HA -0.00 -0.02 0.44 -0.75 4.63 4.30 2bpsA1 ASP 74 HB2 -0.02 0.12 0.08 -0.04 2.71 2.85 2bpsA1 ASP 74 HB3 -0.01 -0.07 -0.08 -0.04 2.70 2.50 2bpsA1 ARG 75 H 0.00 0.05 0.22 -0.55 8.46 8.18 2bpsA1 ARG 75 HA -0.05 0.24 1.02 -0.75 4.34 4.80 2bpsA1 ARG 75 HB2 -0.02 0.11 0.05 -0.04 1.90 2.00 2bpsA1 ARG 75 HB3 -0.00 -0.19 0.23 -0.04 1.80 1.79 2bpsA1 ARG 75 HG2 -0.03 -0.01 -0.23 -0.04 1.67 1.37 2bpsA1 ARG 75 HG3 -0.04 0.04 -0.09 -0.04 1.67 1.54 2bpsA1 ARG 75 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 2bpsA1 ARG 75 HD3 -0.01 -0.08 -0.02 -0.04 3.22 3.07 2bpsA1 LEU 76 H -0.06 0.80 0.35 -0.55 8.37 8.91 2bpsA1 LEU 76 HA 0.03 0.19 0.99 -0.75 4.35 4.80 2bpsA1 LEU 76 HB2 -0.04 -0.02 0.11 -0.04 1.64 1.65 2bpsA1 LEU 76 HB3 0.02 0.00 -0.09 -0.04 1.64 1.53 2bpsA1 LEU 76 HG -0.04 0.02 -0.13 -0.04 1.64 1.44 2bpsA1 LEU 76 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 2bpsA1 LEU 76 HD23 0.00 -0.02 -0.31 -0.04 0.89 0.52 2bpsA1 GLU 77 H 0.04 0.72 0.39 -0.55 8.60 9.21 2bpsA1 GLU 77 HA -0.02 0.17 0.91 -0.75 4.29 4.60 2bpsA1 GLU 77 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 2bpsA1 GLU 77 HB3 0.02 -0.04 0.26 -0.04 1.99 2.19 2bpsA1 GLU 77 HG2 -0.24 0.09 -0.16 -0.04 2.34 1.98 2bpsA1 GLU 77 HG3 -0.15 -0.04 0.06 -0.04 2.34 2.17 2bpsA1 ILE 78 H 0.06 0.37 0.24 -0.55 8.25 8.37 2bpsA1 ILE 78 HA 0.16 0.08 0.63 -0.75 4.18 4.30 2bpsA1 ILE 78 HB 0.18 -0.05 0.12 -0.04 1.89 2.10 2bpsA1 ILE 78 HG12 0.11 0.02 -0.11 -0.04 1.49 1.47 2bpsA1 ILE 78 HG13 0.09 -0.04 -0.12 -0.04 1.21 1.10 2bpsA1 ILE 78 HG23 0.26 0.02 -0.16 -0.04 0.93 1.02 2bpsA1 ILE 78 HD13 0.21 0.00 -0.12 -0.04 0.88 0.93 2bpsA1 LEU 79 H 0.28 0.68 0.26 -0.55 8.37 9.05 2bpsA1 LEU 79 HA 0.60 0.15 0.49 -0.75 4.35 4.83 2bpsA1 LEU 79 HB2 0.33 0.00 0.09 -0.04 1.64 2.02 2bpsA1 LEU 79 HB3 0.26 0.01 0.03 -0.04 1.64 1.90 2bpsA1 LEU 79 HG 0.24 0.05 -0.20 -0.04 1.64 1.69 2bpsA1 LEU 79 HD13 0.18 -0.02 -0.16 -0.04 0.93 0.88 2bpsA1 LEU 79 HD23 0.26 -0.00 -0.16 -0.04 0.89 0.95