============================================================================= 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. PHE 2 1.000 6.209 -4.216 6.763 -99.200 -91.000 TYR 5 0.840 -1.574 5.008 2.776 -99.200 -91.000 TYR 7 0.840 -7.571 1.068 -5.740 -99.200 -91.000 HIS 12 0.900 -9.541 0.177 -9.121 -99.200 -91.000 TYR 16 0.840 2.206 -6.504 -8.968 -99.200 -91.000 PHE 31 1.000 -0.363 -7.650 6.218 -99.200 -91.000 PHE 33 1.000 -5.300 -2.865 1.167 -99.200 -91.000 PHE 43 1.000 -9.343 9.005 -6.742 -99.200 -91.000 PHE 69 1.000 3.133 5.172 2.863 -99.200 -91.000 HIS 75 0.900 5.920 4.618 -0.470 -99.200 -91.000 PHE 79 1.000 5.315 -9.094 -4.572 -99.200 -91.000 TYR 85 0.840 11.161 -2.108 5.090 -99.200 -91.000 PHE 86 1.000 9.166 -7.776 4.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de2A28 MET 1 HA 0.13 0.24 0.21 -0.75 4.52 4.35 1de2A28 MET 1 HB2 0.06 -0.06 -0.07 -0.04 2.15 2.04 1de2A28 MET 1 HB3 0.05 -0.01 0.01 -0.04 2.03 2.05 1de2A28 MET 1 HG2 0.16 0.12 -0.36 -0.04 2.63 2.51 1de2A28 MET 1 HG3 0.12 -0.09 -0.57 -0.04 2.56 1.98 1de2A28 MET 1 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.99 1de2A28 PHE 2 H 0.41 0.36 0.30 -0.55 8.34 8.85 1de2A28 PHE 2 HA 0.09 0.23 0.39 -0.75 4.62 4.57 1de2A28 PHE 2 HB2 0.25 -0.08 0.06 -0.04 3.15 3.34 1de2A28 PHE 2 HB3 0.07 -0.10 0.01 -0.04 3.06 3.01 1de2A28 PHE 2 HD2 0.03 0.08 -0.04 -0.04 7.28 7.31 1de2A28 PHE 2 HE2 -0.22 0.00 -0.04 -0.04 7.38 7.07 1de2A28 PHE 2 HZ -0.09 0.04 -0.05 -0.04 7.32 7.18 1de2A28 LYS 3 H 0.29 0.31 0.29 -0.55 8.42 8.75 1de2A28 LYS 3 HA 0.23 0.40 1.04 -0.75 4.32 5.23 1de2A28 LYS 3 HB2 0.33 -0.02 0.07 -0.04 1.87 2.21 1de2A28 LYS 3 HB3 0.39 -0.06 -0.11 -0.04 1.79 1.98 1de2A28 LYS 3 HG2 0.08 -0.09 -0.10 -0.04 1.46 1.31 1de2A28 LYS 3 HG3 0.11 0.07 -0.07 -0.04 1.46 1.53 1de2A28 LYS 3 HD2 0.11 0.08 -0.24 -0.04 1.69 1.60 1de2A28 LYS 3 HD3 0.07 -0.08 -0.15 -0.04 1.68 1.48 1de2A28 LYS 3 HE2 0.03 0.18 0.01 -0.04 2.99 3.16 1de2A28 LYS 3 HE3 0.03 -0.18 -0.07 -0.04 2.99 2.74 1de2A28 VAL 4 H 0.15 0.58 0.28 -0.55 8.24 8.70 1de2A28 VAL 4 HA 0.21 0.36 0.98 -0.75 4.13 4.93 1de2A28 VAL 4 HB 0.20 -0.04 0.02 -0.04 2.12 2.26 1de2A28 VAL 4 HG13 -0.04 -0.06 -0.34 -0.04 0.97 0.48 1de2A28 VAL 4 HG23 0.17 -0.00 -0.29 -0.04 0.95 0.78 1de2A28 TYR 5 H 0.23 0.65 0.24 -0.55 8.29 8.87 1de2A28 TYR 5 HA -0.28 0.36 1.04 -0.75 4.56 4.93 1de2A28 TYR 5 HB2 0.06 -0.03 0.27 -0.04 3.06 3.32 1de2A28 TYR 5 HB3 -0.08 -0.05 0.03 -0.04 2.98 2.84 1de2A28 TYR 5 HD2 0.09 -0.02 -0.30 -0.04 7.15 6.88 1de2A28 TYR 5 HE2 -0.07 0.02 -0.19 -0.04 6.85 6.56 1de2A28 GLY 6 H -0.58 0.79 0.20 -0.55 8.43 8.29 1de2A28 GLY 6 HA2 -0.19 0.11 0.61 -0.51 4.01 4.03 1de2A28 GLY 6 HA3 0.10 -0.04 0.37 -0.51 4.01 3.93 1de2A28 TYR 7 H 0.54 0.21 0.13 -0.55 8.29 8.62 1de2A28 TYR 7 HA 0.22 0.16 0.98 -0.75 4.56 5.16 1de2A28 TYR 7 HB2 0.20 0.12 -0.05 -0.04 3.06 3.28 1de2A28 TYR 7 HB3 0.20 -0.07 0.02 -0.04 2.98 3.09 1de2A28 TYR 7 HD2 0.10 0.01 -0.06 -0.04 7.15 7.16 1de2A28 TYR 7 HE2 -0.08 0.04 -0.06 -0.04 6.85 6.72 1de2A28 ASP 8 H 0.28 0.17 0.12 -0.55 8.40 8.42 1de2A28 ASP 8 HA -0.07 0.21 0.47 -0.75 4.63 4.47 1de2A28 ASP 8 HB2 0.16 0.00 0.11 -0.04 2.71 2.94 1de2A28 ASP 8 HB3 0.08 -0.07 0.08 -0.04 2.70 2.76 1de2A28 SER 9 H 0.21 -0.03 -0.69 -0.55 8.46 7.41 1de2A28 SER 9 HA 0.09 0.20 0.28 -0.75 4.49 4.31 1de2A28 SER 9 HB2 -0.00 0.16 0.24 -0.04 3.95 4.31 1de2A28 SER 9 HB3 0.01 -0.03 0.11 -0.04 3.93 3.97 1de2A28 ASN 10 H 0.09 -0.08 -0.81 -0.55 8.53 7.18 1de2A28 ASN 10 HA 0.03 0.22 0.60 -0.75 4.76 4.85 1de2A28 ASN 10 HB2 0.04 0.05 -0.02 -0.04 2.88 2.91 1de2A28 ASN 10 HB3 0.04 0.09 -0.00 -0.04 2.79 2.87 1de2A28 ASN 10 HD21 0.05 0.06 -0.06 -0.04 7.03 7.04 1de2A28 ASN 10 HD22 0.07 -0.00 -0.03 -0.04 7.74 7.73 1de2A28 ILE 11 H 0.14 -0.08 0.00 -0.55 8.25 7.75 1de2A28 ILE 11 HA 0.08 0.21 0.60 -0.75 4.18 4.31 1de2A28 ILE 11 HB 0.24 -0.02 -0.05 -0.04 1.89 2.02 1de2A28 ILE 11 HG12 0.08 0.05 -0.14 -0.04 1.49 1.45 1de2A28 ILE 11 HG13 0.12 -0.12 0.00 -0.04 1.21 1.17 1de2A28 ILE 11 HG23 0.14 0.00 -0.21 -0.04 0.93 0.82 1de2A28 ILE 11 HD13 0.09 0.04 -0.19 -0.04 0.88 0.77 1de2A28 HIS 12 H 0.19 -0.05 -0.30 -0.55 8.41 7.70 1de2A28 HIS 12 HA -0.04 0.23 0.62 -0.75 4.63 4.69 1de2A28 HIS 12 HB2 0.14 -0.00 -0.38 -0.04 3.26 2.98 1de2A28 HIS 12 HB3 -0.25 -0.07 -0.10 -0.04 3.20 2.73 1de2A28 HIS 12 HD2 -0.46 0.30 0.08 -0.04 6.97 6.86 1de2A28 HIS 12 HE1 -0.08 0.04 0.02 -0.04 7.75 7.69 1de2A28 LYS 13 H -0.44 0.14 0.11 -0.55 8.42 7.68 1de2A28 LYS 13 HA -0.01 0.20 0.60 -0.75 4.32 4.36 1de2A28 LYS 13 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 1de2A28 LYS 13 HB3 -0.15 0.05 0.09 -0.04 1.79 1.74 1de2A28 LYS 13 HG2 -0.07 0.06 0.01 -0.04 1.46 1.42 1de2A28 LYS 13 HG3 0.02 -0.04 -0.14 -0.04 1.46 1.26 1de2A28 LYS 13 HD2 0.03 -0.10 -0.16 -0.04 1.69 1.42 1de2A28 LYS 13 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.53 1de2A28 LYS 13 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 1de2A28 LYS 13 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1de2A28 CYS 14 H 0.02 0.21 0.05 -0.55 8.50 8.23 1de2A28 CYS 14 HA 0.09 0.01 0.46 -0.75 4.58 4.38 1de2A28 CYS 14 HB2 0.15 -0.18 0.03 -0.04 2.97 2.92 1de2A28 CYS 14 HB3 0.20 0.17 0.22 -0.04 2.97 3.53 1de2A28 VAL 15 H 0.01 0.19 0.20 -0.55 8.24 8.09 1de2A28 VAL 15 HA -0.08 0.24 0.79 -0.75 4.13 4.32 1de2A28 VAL 15 HB -0.21 0.06 0.10 -0.04 2.12 2.03 1de2A28 VAL 15 HG13 -0.08 0.02 0.03 -0.04 0.97 0.90 1de2A28 VAL 15 HG23 -0.31 -0.03 0.07 -0.04 0.95 0.64 1de2A28 TYR 16 H 0.05 0.09 0.12 -0.55 8.29 8.00 1de2A28 TYR 16 HA -0.25 0.12 0.51 -0.75 4.56 4.19 1de2A28 TYR 16 HB2 0.01 0.05 0.17 -0.04 3.06 3.25 1de2A28 TYR 16 HB3 -0.03 0.02 0.07 -0.04 2.98 3.00 1de2A28 TYR 16 HD2 -0.15 -0.01 0.11 -0.04 7.15 7.06 1de2A28 TYR 16 HE2 0.11 0.05 0.04 -0.04 6.85 7.01 1de2A28 CYS 17 H 0.08 0.07 -0.45 -0.55 8.50 7.64 1de2A28 CYS 17 HA 0.09 0.10 0.36 -0.75 4.58 4.38 1de2A28 CYS 17 HB2 -0.01 0.07 -0.03 -0.04 2.97 2.96 1de2A28 CYS 17 HB3 0.16 -0.05 0.01 -0.04 2.97 3.05 1de2A28 ASP 18 H -0.06 0.15 -0.40 -0.55 8.40 7.54 1de2A28 ASP 18 HA -0.05 0.11 0.39 -0.75 4.63 4.33 1de2A28 ASP 18 HB2 -0.09 0.11 0.18 -0.04 2.71 2.87 1de2A28 ASP 18 HB3 -0.09 0.03 -0.02 -0.04 2.70 2.59 1de2A28 ASN 19 H -0.20 0.25 -0.06 -0.55 8.53 7.97 1de2A28 ASN 19 HA -0.12 0.10 0.41 -0.75 4.76 4.40 1de2A28 ASN 19 HB2 -0.63 0.03 -0.05 -0.04 2.88 2.19 1de2A28 ASN 19 HB3 -0.27 0.04 0.08 -0.04 2.79 2.61 1de2A28 ASN 19 HD21 -0.32 0.02 0.05 -0.04 7.03 6.74 1de2A28 ASN 19 HD22 -0.52 -0.11 -0.08 -0.04 7.74 6.98 1de2A28 ALA 20 H -0.27 0.44 -0.13 -0.55 8.40 7.90 1de2A28 ALA 20 HA 0.35 0.02 0.32 -0.75 4.34 4.27 1de2A28 ALA 20 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 1de2A28 LYS 21 H -0.06 0.36 -0.44 -0.55 8.42 7.72 1de2A28 LYS 21 HA -0.37 0.03 0.36 -0.75 4.32 3.59 1de2A28 LYS 21 HB2 -0.01 0.07 0.11 -0.04 1.87 1.99 1de2A28 LYS 21 HB3 -0.01 0.09 0.14 -0.04 1.79 1.97 1de2A28 LYS 21 HG2 0.27 -0.02 -0.12 -0.04 1.46 1.55 1de2A28 LYS 21 HG3 0.38 -0.03 -0.04 -0.04 1.46 1.73 1de2A28 LYS 21 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1de2A28 LYS 21 HD3 0.08 0.01 -0.08 -0.04 1.68 1.64 1de2A28 LYS 21 HE2 0.08 0.00 -0.04 -0.04 2.99 2.99 1de2A28 LYS 21 HE3 0.27 0.01 -0.05 -0.04 2.99 3.18 1de2A28 ARG 22 H -0.04 0.54 -0.07 -0.55 8.46 8.34 1de2A28 ARG 22 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1de2A28 ARG 22 HB2 -0.02 0.12 0.16 -0.04 1.90 2.12 1de2A28 ARG 22 HB3 -0.01 0.03 0.06 -0.04 1.80 1.84 1de2A28 ARG 22 HG2 0.00 -0.01 0.06 -0.04 1.67 1.68 1de2A28 ARG 22 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.59 1de2A28 ARG 22 HD2 -0.00 0.03 -0.25 -0.04 3.22 2.96 1de2A28 ARG 22 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1de2A28 LEU 23 H 0.00 0.59 -0.32 -0.55 8.37 8.09 1de2A28 LEU 23 HA -0.03 0.02 0.36 -0.75 4.35 3.94 1de2A28 LEU 23 HB2 0.16 -0.06 0.03 -0.04 1.64 1.73 1de2A28 LEU 23 HB3 0.07 0.20 0.14 -0.04 1.64 2.00 1de2A28 LEU 23 HG -0.13 -0.01 -0.10 -0.04 1.64 1.36 1de2A28 LEU 23 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1de2A28 LEU 23 HD23 -0.22 0.01 -0.30 -0.04 0.89 0.33 1de2A28 LEU 24 H -0.16 0.44 -0.10 -0.55 8.37 8.00 1de2A28 LEU 24 HA -0.34 0.03 0.33 -0.75 4.35 3.63 1de2A28 LEU 24 HB2 -0.47 0.10 0.15 -0.04 1.64 1.38 1de2A28 LEU 24 HB3 -0.06 0.11 -0.05 -0.04 1.64 1.60 1de2A28 LEU 24 HG -0.27 -0.03 0.01 -0.04 1.64 1.30 1de2A28 LEU 24 HD13 -0.88 -0.00 -0.13 -0.04 0.93 -0.12 1de2A28 LEU 24 HD23 -0.47 -0.01 -0.10 -0.04 0.89 0.27 1de2A28 THR 25 H 0.01 0.54 -0.18 -0.55 8.28 8.09 1de2A28 THR 25 HA 0.12 0.03 0.41 -0.75 4.39 4.20 1de2A28 THR 25 HB 0.04 0.11 0.12 -0.04 4.32 4.55 1de2A28 THR 25 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 1de2A28 VAL 26 H -0.03 0.51 -0.24 -0.55 8.24 7.93 1de2A28 VAL 26 HA -0.01 0.02 0.53 -0.75 4.13 3.91 1de2A28 VAL 26 HB -0.05 0.09 0.14 -0.04 2.12 2.26 1de2A28 VAL 26 HG13 -0.03 -0.03 -0.00 -0.04 0.97 0.87 1de2A28 VAL 26 HG23 -0.01 -0.06 0.01 -0.04 0.95 0.85 1de2A28 LYS 27 H -0.14 0.55 -0.10 -0.55 8.42 8.18 1de2A28 LYS 27 HA -0.14 0.02 0.48 -0.75 4.32 3.93 1de2A28 LYS 27 HB2 -0.49 0.11 0.04 -0.04 1.87 1.50 1de2A28 LYS 27 HB3 -0.53 -0.01 -0.09 -0.04 1.79 1.12 1de2A28 LYS 27 HG2 -0.27 -0.03 -0.00 -0.04 1.46 1.12 1de2A28 LYS 27 HG3 -0.86 -0.10 -0.07 -0.04 1.46 0.40 1de2A28 LYS 27 HD2 -0.51 -0.03 -0.01 -0.04 1.69 1.10 1de2A28 LYS 27 HD3 -0.18 0.06 0.09 -0.04 1.68 1.61 1de2A28 LYS 27 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.89 1de2A28 LYS 27 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1de2A28 LYS 28 H -0.03 0.18 -0.67 -0.55 8.42 7.34 1de2A28 LYS 28 HA 0.04 0.01 0.29 -0.75 4.32 3.90 1de2A28 LYS 28 HB2 0.01 0.18 -0.32 -0.04 1.87 1.69 1de2A28 LYS 28 HB3 0.04 -0.08 0.27 -0.04 1.79 1.98 1de2A28 LYS 28 HG2 0.02 0.09 -0.01 -0.04 1.46 1.52 1de2A28 LYS 28 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 1de2A28 LYS 28 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 1de2A28 LYS 28 HD3 0.03 -0.03 0.03 -0.04 1.68 1.66 1de2A28 LYS 28 HE2 0.05 0.06 -0.06 -0.04 2.99 3.00 1de2A28 LYS 28 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 1de2A28 GLN 29 H 0.11 0.36 0.04 -0.55 8.47 8.44 1de2A28 GLN 29 HA 0.21 0.19 0.80 -0.75 4.36 4.82 1de2A28 GLN 29 HB2 0.16 -0.06 -0.10 -0.04 2.15 2.10 1de2A28 GLN 29 HB3 0.60 -0.00 -0.10 -0.04 2.02 2.48 1de2A28 GLN 29 HG2 0.23 0.25 -0.33 -0.04 2.40 2.51 1de2A28 GLN 29 HG3 0.66 -0.08 -0.11 -0.04 2.39 2.82 1de2A28 GLN 29 HE21 0.19 0.24 0.19 -0.04 6.97 7.55 1de2A28 GLN 29 HE22 0.18 -0.08 0.08 -0.04 7.69 7.84 1de2A28 PRO 30 HA 0.11 0.05 0.56 -0.51 4.44 4.65 1de2A28 PRO 30 HB2 0.08 0.05 0.01 -0.04 2.28 2.37 1de2A28 PRO 30 HB3 0.07 -0.00 0.08 -0.04 2.02 2.13 1de2A28 PRO 30 HG2 0.14 0.08 0.15 -0.04 2.03 2.35 1de2A28 PRO 30 HG3 0.09 0.04 0.09 -0.04 2.03 2.21 1de2A28 PRO 30 HD2 0.26 0.10 0.24 -0.04 3.68 4.24 1de2A28 PRO 30 HD3 0.16 0.16 0.16 -0.04 3.65 4.09 1de2A28 PHE 31 H -0.23 0.21 0.22 -0.55 8.34 7.99 1de2A28 PHE 31 HA 0.22 0.13 0.62 -0.75 4.62 4.84 1de2A28 PHE 31 HB2 0.27 -0.00 -0.03 -0.04 3.15 3.35 1de2A28 PHE 31 HB3 0.37 0.05 -0.26 -0.04 3.06 3.18 1de2A28 PHE 31 HD2 0.16 0.10 -0.33 -0.04 7.28 7.18 1de2A28 PHE 31 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.29 1de2A28 PHE 31 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.24 1de2A28 GLU 32 H 0.38 0.93 0.19 -0.55 8.60 9.55 1de2A28 GLU 32 HA 0.07 0.05 0.84 -0.75 4.29 4.50 1de2A28 GLU 32 HB2 0.08 0.09 -0.10 -0.04 2.09 2.12 1de2A28 GLU 32 HB3 0.07 0.02 -0.04 -0.04 1.99 2.00 1de2A28 GLU 32 HG2 0.03 -0.09 0.13 -0.04 2.34 2.36 1de2A28 GLU 32 HG3 -0.00 0.06 -0.02 -0.04 2.34 2.34 1de2A28 PHE 33 H 0.25 0.12 0.14 -0.55 8.34 8.30 1de2A28 PHE 33 HA 0.13 0.07 0.71 -0.75 4.62 4.77 1de2A28 PHE 33 HB2 0.14 0.03 0.01 -0.04 3.15 3.29 1de2A28 PHE 33 HB3 0.05 -0.00 -0.06 -0.04 3.06 3.01 1de2A28 PHE 33 HD2 0.08 0.01 -0.21 -0.04 7.28 7.13 1de2A28 PHE 33 HE2 0.07 -0.14 -0.54 -0.04 7.38 6.72 1de2A28 PHE 33 HZ 0.10 -0.13 -0.11 -0.04 7.32 7.14 1de2A28 ILE 34 H -1.16 0.17 0.15 -0.55 8.25 6.86 1de2A28 ILE 34 HA -0.23 0.06 0.73 -0.75 4.18 3.99 1de2A28 ILE 34 HB -0.90 -0.00 0.11 -0.04 1.89 1.06 1de2A28 ILE 34 HG12 -0.25 0.09 -0.20 -0.04 1.49 1.08 1de2A28 ILE 34 HG13 -0.25 -0.10 -0.69 -0.04 1.21 0.13 1de2A28 ILE 34 HG23 -0.55 -0.01 -0.11 -0.04 0.93 0.22 1de2A28 ILE 34 HD13 -0.55 -0.02 -0.22 -0.04 0.88 0.05 1de2A28 ASN 35 H -0.13 0.21 0.09 -0.55 8.53 8.14 1de2A28 ASN 35 HA -0.20 0.38 0.85 -0.75 4.76 5.03 1de2A28 ASN 35 HB2 0.01 -0.05 -0.10 -0.04 2.88 2.70 1de2A28 ASN 35 HB3 0.12 -0.05 -0.03 -0.04 2.79 2.79 1de2A28 ASN 35 HD21 0.10 -0.02 -0.04 -0.04 7.03 7.03 1de2A28 ASN 35 HD22 0.03 0.08 0.02 -0.04 7.74 7.82 1de2A28 ILE 36 H -0.30 0.40 0.26 -0.55 8.25 8.06 1de2A28 ILE 36 HA -0.10 0.16 0.82 -0.75 4.18 4.31 1de2A28 ILE 36 HB -0.16 0.02 0.03 -0.04 1.89 1.74 1de2A28 ILE 36 HG12 -0.30 0.05 -0.10 -0.04 1.49 1.10 1de2A28 ILE 36 HG13 -0.49 -0.09 0.08 -0.04 1.21 0.66 1de2A28 ILE 36 HG23 -0.08 0.02 -0.18 -0.04 0.93 0.65 1de2A28 ILE 36 HD13 -0.12 -0.00 -0.22 -0.04 0.88 0.50 1de2A28 MET 37 H -0.16 0.09 0.03 -0.55 8.47 7.88 1de2A28 MET 37 HA 0.21 0.06 1.05 -0.75 4.52 5.08 1de2A28 MET 37 HB2 0.36 0.02 -0.03 -0.04 2.15 2.45 1de2A28 MET 37 HB3 0.34 -0.05 0.12 -0.04 2.03 2.40 1de2A28 MET 37 HG2 0.19 0.05 -0.24 -0.04 2.63 2.59 1de2A28 MET 37 HG3 0.23 -0.04 -0.12 -0.04 2.56 2.59 1de2A28 MET 37 HE3 0.23 -0.01 -0.05 -0.04 2.10 2.22 1de2A28 PRO 38 HA 0.07 0.06 0.43 -0.51 4.44 4.49 1de2A28 PRO 38 HB2 0.04 0.06 0.10 -0.04 2.28 2.44 1de2A28 PRO 38 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 1de2A28 PRO 38 HG2 0.05 0.09 -0.05 -0.04 2.03 2.08 1de2A28 PRO 38 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 1de2A28 PRO 38 HD2 0.11 0.09 0.25 -0.04 3.68 4.08 1de2A28 PRO 38 HD3 0.05 0.19 -0.41 -0.04 3.65 3.44 1de2A28 GLU 39 H 0.10 0.09 -0.69 -0.55 8.60 7.56 1de2A28 GLU 39 HA 0.05 0.16 0.80 -0.75 4.29 4.55 1de2A28 GLU 39 HB2 0.04 0.04 -0.16 -0.04 2.09 1.97 1de2A28 GLU 39 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1de2A28 GLU 39 HG2 0.02 -0.08 0.09 -0.04 2.34 2.33 1de2A28 GLU 39 HG3 0.02 0.09 0.05 -0.04 2.34 2.46 1de2A28 LYS 40 H 0.05 0.20 0.07 -0.55 8.42 8.19 1de2A28 LYS 40 HA 0.08 0.15 0.33 -0.75 4.32 4.13 1de2A28 LYS 40 HB2 0.04 -0.03 0.14 -0.04 1.87 1.97 1de2A28 LYS 40 HB3 0.02 0.01 0.00 -0.04 1.79 1.77 1de2A28 LYS 40 HG2 0.02 0.04 0.18 -0.04 1.46 1.66 1de2A28 LYS 40 HG3 0.03 0.06 0.11 -0.04 1.46 1.62 1de2A28 LYS 40 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1de2A28 LYS 40 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1de2A28 LYS 40 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1de2A28 LYS 40 HE3 -0.02 -0.00 0.05 -0.04 2.99 2.98 1de2A28 GLY 41 H 0.01 -0.15 -0.97 -0.55 8.43 6.78 1de2A28 GLY 41 HA2 -0.02 0.19 0.74 -0.51 4.01 4.40 1de2A28 GLY 41 HA3 -0.02 -0.04 0.25 -0.51 4.01 3.70 1de2A28 VAL 42 H -0.04 0.06 0.05 -0.55 8.24 7.77 1de2A28 VAL 42 HA -0.35 0.18 0.94 -0.75 4.13 4.14 1de2A28 VAL 42 HB -0.05 -0.03 0.07 -0.04 2.12 2.07 1de2A28 VAL 42 HG13 -0.18 0.06 0.01 -0.04 0.97 0.82 1de2A28 VAL 42 HG23 -0.09 0.03 -0.17 -0.04 0.95 0.69 1de2A28 PHE 43 H -0.94 0.13 0.11 -0.55 8.34 7.08 1de2A28 PHE 43 HA 0.04 -0.09 0.59 -0.75 4.62 4.40 1de2A28 PHE 43 HB2 0.00 0.28 -0.03 -0.04 3.15 3.36 1de2A28 PHE 43 HB3 0.05 -0.09 -0.00 -0.04 3.06 2.98 1de2A28 PHE 43 HD2 0.06 -0.02 -0.15 -0.04 7.28 7.12 1de2A28 PHE 43 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 1de2A28 PHE 43 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 1de2A28 ASP 44 H 0.17 0.64 0.50 -0.55 8.40 9.15 1de2A28 ASP 44 HA 0.10 0.09 0.68 -0.75 4.63 4.75 1de2A28 ASP 44 HB2 0.05 0.05 0.15 -0.04 2.71 2.92 1de2A28 ASP 44 HB3 0.02 0.02 0.24 -0.04 2.70 2.94 1de2A28 ASP 45 H 0.08 0.24 0.24 -0.55 8.40 8.41 1de2A28 ASP 45 HA 0.01 0.13 0.49 -0.75 4.63 4.51 1de2A28 ASP 45 HB2 0.05 0.00 0.14 -0.04 2.71 2.86 1de2A28 ASP 45 HB3 0.03 0.04 0.03 -0.04 2.70 2.75 1de2A28 GLU 46 H 0.02 0.07 -0.09 -0.55 8.60 8.06 1de2A28 GLU 46 HA -0.00 0.13 0.39 -0.75 4.29 4.05 1de2A28 GLU 46 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 1de2A28 GLU 46 HB3 -0.00 -0.03 0.08 -0.04 1.99 2.00 1de2A28 GLU 46 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 1de2A28 GLU 46 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1de2A28 LYS 47 H -0.01 0.11 -0.20 -0.55 8.42 7.76 1de2A28 LYS 47 HA -0.02 0.12 0.46 -0.75 4.32 4.13 1de2A28 LYS 47 HB2 -0.05 0.06 0.10 -0.04 1.87 1.93 1de2A28 LYS 47 HB3 -0.08 0.03 -0.02 -0.04 1.79 1.69 1de2A28 LYS 47 HG2 -0.03 -0.17 0.06 -0.04 1.46 1.27 1de2A28 LYS 47 HG3 -0.06 0.17 0.14 -0.04 1.46 1.66 1de2A28 LYS 47 HD2 -0.13 0.06 0.01 -0.04 1.69 1.59 1de2A28 LYS 47 HD3 -0.10 0.00 -0.01 -0.04 1.68 1.53 1de2A28 LYS 47 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.91 1de2A28 LYS 47 HE3 -0.06 0.04 -0.01 -0.04 2.99 2.92 1de2A28 ILE 48 H -0.04 0.25 -0.24 -0.55 8.25 7.68 1de2A28 ILE 48 HA -0.07 0.02 0.35 -0.75 4.18 3.72 1de2A28 ILE 48 HB -0.08 0.02 0.17 -0.04 1.89 1.96 1de2A28 ILE 48 HG12 -0.37 -0.06 -0.02 -0.04 1.49 1.00 1de2A28 ILE 48 HG13 -0.16 0.11 0.13 -0.04 1.21 1.24 1de2A28 ILE 48 HG23 -0.15 0.00 -0.10 -0.04 0.93 0.64 1de2A28 ILE 48 HD13 -0.47 -0.03 -0.28 -0.04 0.88 0.05 1de2A28 ALA 49 H -0.03 0.57 -0.33 -0.55 8.40 8.08 1de2A28 ALA 49 HA -0.03 0.04 0.43 -0.75 4.34 4.02 1de2A28 ALA 49 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1de2A28 GLU 50 H -0.02 0.36 -0.11 -0.55 8.60 8.29 1de2A28 GLU 50 HA -0.04 0.05 0.39 -0.75 4.29 3.94 1de2A28 GLU 50 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.12 1de2A28 GLU 50 HB3 0.01 0.05 0.16 -0.04 1.99 2.17 1de2A28 GLU 50 HG2 0.02 -0.00 -0.14 -0.04 2.34 2.18 1de2A28 GLU 50 HG3 -0.06 -0.01 -0.08 -0.04 2.34 2.15 1de2A28 LEU 51 H 0.01 0.64 -0.20 -0.55 8.37 8.27 1de2A28 LEU 51 HA -0.27 0.03 0.34 -0.75 4.35 3.69 1de2A28 LEU 51 HB2 0.14 -0.00 0.02 -0.04 1.64 1.75 1de2A28 LEU 51 HB3 -0.04 0.08 0.12 -0.04 1.64 1.77 1de2A28 LEU 51 HG -0.12 0.01 -0.24 -0.04 1.64 1.25 1de2A28 LEU 51 HD13 -0.50 -0.01 -0.03 -0.04 0.93 0.34 1de2A28 LEU 51 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 1de2A28 LEU 52 H -0.07 0.57 -0.15 -0.55 8.37 8.18 1de2A28 LEU 52 HA -0.08 -0.07 0.32 -0.75 4.35 3.76 1de2A28 LEU 52 HB2 -0.05 0.14 0.21 -0.04 1.64 1.89 1de2A28 LEU 52 HB3 -0.05 0.05 0.05 -0.04 1.64 1.65 1de2A28 LEU 52 HG -0.07 0.18 0.12 -0.04 1.64 1.83 1de2A28 LEU 52 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 1de2A28 LEU 52 HD23 -0.06 -0.04 -0.18 -0.04 0.89 0.56 1de2A28 THR 53 H -0.06 0.38 -0.28 -0.55 8.28 7.76 1de2A28 THR 53 HA -0.05 0.07 0.35 -0.75 4.39 4.01 1de2A28 THR 53 HB -0.06 0.11 0.09 -0.04 4.32 4.42 1de2A28 THR 53 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.07 1de2A28 LYS 54 H -0.13 0.37 -0.34 -0.55 8.42 7.77 1de2A28 LYS 54 HA -0.14 0.00 0.38 -0.75 4.32 3.81 1de2A28 LYS 54 HB2 -0.37 0.08 0.12 -0.04 1.87 1.66 1de2A28 LYS 54 HB3 -0.42 0.00 0.08 -0.04 1.79 1.41 1de2A28 LYS 54 HG2 -1.74 -0.07 -0.07 -0.04 1.46 -0.47 1de2A28 LYS 54 HG3 -0.55 -0.04 -0.01 -0.04 1.46 0.81 1de2A28 LYS 54 HD2 -0.21 0.03 0.00 -0.04 1.69 1.47 1de2A28 LYS 54 HD3 -0.27 0.00 -0.05 -0.04 1.68 1.32 1de2A28 LYS 54 HE2 -0.36 -0.04 -0.09 -0.04 2.99 2.46 1de2A28 LYS 54 HE3 -0.31 -0.01 -0.08 -0.04 2.99 2.55 1de2A28 LEU 55 H -0.08 0.50 -0.17 -0.55 8.37 8.07 1de2A28 LEU 55 HA -0.06 -0.06 0.43 -0.75 4.35 3.91 1de2A28 LEU 55 HB2 -0.08 0.12 0.24 -0.04 1.64 1.87 1de2A28 LEU 55 HB3 -0.13 -0.11 0.05 -0.04 1.64 1.41 1de2A28 LEU 55 HG -0.12 0.09 -0.06 -0.04 1.64 1.52 1de2A28 LEU 55 HD13 -0.19 -0.04 -0.02 -0.04 0.93 0.65 1de2A28 LEU 55 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.59 1de2A28 GLY 56 H -0.05 0.41 0.07 -0.55 8.43 8.31 1de2A28 GLY 56 HA2 -0.02 0.11 0.33 -0.51 4.01 3.92 1de2A28 GLY 56 HA3 -0.02 0.01 0.49 -0.51 4.01 3.98 1de2A28 ARG 57 H -0.04 0.05 0.13 -0.55 8.46 8.04 1de2A28 ARG 57 HA -0.02 0.23 0.88 -0.75 4.34 4.67 1de2A28 ARG 57 HB2 -0.03 0.11 0.10 -0.04 1.90 2.04 1de2A28 ARG 57 HB3 -0.02 -0.17 0.22 -0.04 1.80 1.79 1de2A28 ARG 57 HG2 -0.02 0.08 -0.25 -0.04 1.67 1.43 1de2A28 ARG 57 HG3 -0.03 0.02 -0.02 -0.04 1.67 1.60 1de2A28 ARG 57 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 1de2A28 ARG 57 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.12 1de2A28 ASP 58 H -0.02 -0.01 0.20 -0.55 8.40 8.02 1de2A28 ASP 58 HA -0.03 0.26 0.85 -0.75 4.63 4.96 1de2A28 ASP 58 HB2 -0.02 -0.00 0.02 -0.04 2.71 2.67 1de2A28 ASP 58 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.70 1de2A28 THR 59 H -0.02 -0.09 0.15 -0.55 8.28 7.77 1de2A28 THR 59 HA -0.02 0.19 0.69 -0.75 4.39 4.50 1de2A28 THR 59 HB -0.01 0.04 0.06 -0.04 4.32 4.36 1de2A28 THR 59 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.15 1de2A28 GLN 60 H -0.02 0.18 0.09 -0.55 8.47 8.17 1de2A28 GLN 60 HA -0.04 0.22 0.90 -0.75 4.36 4.68 1de2A28 GLN 60 HB2 -0.03 -0.05 0.02 -0.04 2.15 2.04 1de2A28 GLN 60 HB3 -0.05 0.11 -0.05 -0.04 2.02 1.99 1de2A28 GLN 60 HG2 -0.01 -0.05 0.24 -0.04 2.40 2.53 1de2A28 GLN 60 HG3 -0.01 0.02 0.09 -0.04 2.39 2.44 1de2A28 GLN 60 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 1de2A28 GLN 60 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1de2A28 ILE 61 H -0.03 0.27 -0.02 -0.55 8.25 7.92 1de2A28 ILE 61 HA -0.01 0.10 0.54 -0.75 4.18 4.06 1de2A28 ILE 61 HB -0.01 0.00 0.05 -0.04 1.89 1.88 1de2A28 ILE 61 HG12 -0.01 0.02 -0.00 -0.04 1.49 1.46 1de2A28 ILE 61 HG13 -0.01 0.03 -0.12 -0.04 1.21 1.07 1de2A28 ILE 61 HG23 -0.02 0.00 0.09 -0.04 0.93 0.96 1de2A28 ILE 61 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 1de2A28 GLY 62 H -0.00 0.39 0.22 -0.55 8.43 8.49 1de2A28 GLY 62 HA2 0.01 0.04 0.29 -0.51 4.01 3.85 1de2A28 GLY 62 HA3 0.00 0.04 0.35 -0.51 4.01 3.90 1de2A28 LEU 63 H -0.02 -0.06 -0.74 -0.55 8.37 7.01 1de2A28 LEU 63 HA -0.03 0.05 0.29 -0.75 4.35 3.91 1de2A28 LEU 63 HB2 -0.04 -0.10 -0.04 -0.04 1.64 1.42 1de2A28 LEU 63 HB3 -0.05 0.06 -0.14 -0.04 1.64 1.47 1de2A28 LEU 63 HG -0.08 0.03 -0.03 -0.04 1.64 1.52 1de2A28 LEU 63 HD13 -0.11 0.01 0.00 -0.04 0.93 0.79 1de2A28 LEU 63 HD23 -0.05 -0.04 -0.08 -0.04 0.89 0.68 1de2A28 THR 64 H -0.01 0.11 0.17 -0.55 8.28 8.01 1de2A28 THR 64 HA 0.04 0.19 0.90 -0.75 4.39 4.77 1de2A28 THR 64 HB 0.04 -0.02 0.13 -0.04 4.32 4.42 1de2A28 THR 64 HG23 0.02 0.05 -0.09 -0.04 1.22 1.16 1de2A28 MET 65 H 0.09 0.17 0.18 -0.55 8.47 8.37 1de2A28 MET 65 HA 0.07 0.19 0.83 -0.75 4.52 4.86 1de2A28 MET 65 HB2 0.31 -0.03 0.08 -0.04 2.15 2.46 1de2A28 MET 65 HB3 0.20 -0.09 0.20 -0.04 2.03 2.31 1de2A28 MET 65 HG2 -0.04 -0.01 -0.03 -0.04 2.63 2.50 1de2A28 MET 65 HG3 0.04 0.13 -0.07 -0.04 2.56 2.62 1de2A28 MET 65 HE3 -0.03 0.02 -0.34 -0.04 2.10 1.71 1de2A28 PRO 66 HA 0.10 0.38 0.53 -0.51 4.44 4.93 1de2A28 PRO 66 HB2 0.15 0.07 -0.24 -0.04 2.28 2.22 1de2A28 PRO 66 HB3 0.17 -0.05 -0.20 -0.04 2.02 1.90 1de2A28 PRO 66 HG2 0.23 0.03 -0.06 -0.04 2.03 2.19 1de2A28 PRO 66 HG3 0.30 -0.04 0.02 -0.04 2.03 2.27 1de2A28 PRO 66 HD2 0.11 0.02 0.19 -0.04 3.68 3.96 1de2A28 PRO 66 HD3 0.19 0.09 0.51 -0.04 3.65 4.40 1de2A28 GLN 67 H 0.09 0.54 0.32 -0.55 8.47 8.87 1de2A28 GLN 67 HA -0.00 0.16 0.92 -0.75 4.36 4.68 1de2A28 GLN 67 HB2 0.01 -0.03 0.20 -0.04 2.15 2.28 1de2A28 GLN 67 HB3 0.02 0.07 0.06 -0.04 2.02 2.14 1de2A28 GLN 67 HG2 0.02 -0.01 0.07 -0.04 2.40 2.44 1de2A28 GLN 67 HG3 -0.06 -0.04 0.03 -0.04 2.39 2.27 1de2A28 GLN 67 HE21 -0.04 -0.02 0.09 -0.04 6.97 6.96 1de2A28 GLN 67 HE22 -0.00 -0.11 0.01 -0.04 7.69 7.54 1de2A28 VAL 68 H -0.21 0.64 0.36 -0.55 8.24 8.48 1de2A28 VAL 68 HA 0.10 0.47 1.11 -0.75 4.13 5.06 1de2A28 VAL 68 HB -0.20 -0.09 0.04 -0.04 2.12 1.84 1de2A28 VAL 68 HG13 0.11 0.02 -0.11 -0.04 0.97 0.95 1de2A28 VAL 68 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.78 1de2A28 PHE 69 H 0.20 0.23 0.35 -0.55 8.34 8.56 1de2A28 PHE 69 HA -0.07 -0.12 0.86 -0.75 4.62 4.55 1de2A28 PHE 69 HB2 0.10 0.02 0.02 -0.04 3.15 3.24 1de2A28 PHE 69 HB3 0.01 0.10 -0.13 -0.04 3.06 3.01 1de2A28 PHE 69 HD2 0.09 0.04 -0.20 -0.04 7.28 7.17 1de2A28 PHE 69 HE2 -0.64 0.02 -0.18 -0.04 7.38 6.54 1de2A28 PHE 69 HZ -0.48 -0.02 -0.10 -0.04 7.32 6.69 1de2A28 ALA 70 H 0.01 0.57 0.04 -0.55 8.40 8.48 1de2A28 ALA 70 HA -0.37 0.09 0.39 -0.75 4.34 3.69 1de2A28 ALA 70 HB3 -0.02 0.01 0.15 -0.04 1.41 1.52 1de2A28 PRO 71 HA -0.19 0.29 -0.09 -0.51 4.44 3.94 1de2A28 PRO 71 HB2 -0.17 -0.06 -0.05 -0.04 2.28 1.96 1de2A28 PRO 71 HB3 -0.20 0.31 0.04 -0.04 2.02 2.13 1de2A28 PRO 71 HG2 -0.55 0.04 0.05 -0.04 2.03 1.53 1de2A28 PRO 71 HG3 -1.46 0.00 0.06 -0.04 2.03 0.59 1de2A28 PRO 71 HD2 -0.37 0.05 0.16 -0.04 3.68 3.48 1de2A28 PRO 71 HD3 -1.42 0.08 0.18 -0.04 3.65 2.46 1de2A28 ASP 72 H -0.08 -0.12 -0.66 -0.55 8.40 7.00 1de2A28 ASP 72 HA -0.02 0.16 0.38 -0.75 4.63 4.40 1de2A28 ASP 72 HB2 -0.03 -0.04 -0.35 -0.04 2.71 2.26 1de2A28 ASP 72 HB3 -0.01 -0.06 0.14 -0.04 2.70 2.73 1de2A28 GLY 73 H -0.01 0.20 -0.24 -0.55 8.43 7.83 1de2A28 GLY 73 HA2 0.02 0.23 0.86 -0.51 4.01 4.60 1de2A28 GLY 73 HA3 0.04 -0.07 0.36 -0.51 4.01 3.83 1de2A28 SER 74 H 0.06 0.14 0.19 -0.55 8.46 8.29 1de2A28 SER 74 HA 0.12 0.27 0.85 -0.75 4.49 4.98 1de2A28 SER 74 HB2 0.09 0.04 0.20 -0.04 3.95 4.24 1de2A28 SER 74 HB3 0.06 0.02 -0.09 -0.04 3.93 3.87 1de2A28 HIS 75 H 0.26 0.27 0.19 -0.55 8.41 8.58 1de2A28 HIS 75 HA -0.30 0.01 0.59 -0.75 4.63 4.17 1de2A28 HIS 75 HB2 0.09 0.11 0.14 -0.04 3.26 3.57 1de2A28 HIS 75 HB3 -0.07 0.02 0.17 -0.04 3.20 3.28 1de2A28 HIS 75 HD2 -0.15 0.02 -0.15 -0.04 6.97 6.64 1de2A28 HIS 75 HE1 -0.41 -0.13 0.05 -0.04 7.75 7.21 1de2A28 ILE 76 H -0.61 0.22 0.16 -0.55 8.25 7.47 1de2A28 ILE 76 HA -0.24 0.19 0.68 -0.75 4.18 4.07 1de2A28 ILE 76 HB -0.40 -0.05 -0.09 -0.04 1.89 1.32 1de2A28 ILE 76 HG12 -1.04 0.05 -0.04 -0.04 1.49 0.43 1de2A28 ILE 76 HG13 -0.35 -0.03 -0.02 -0.04 1.21 0.78 1de2A28 ILE 76 HG23 -0.35 -0.01 -0.17 -0.04 0.93 0.36 1de2A28 ILE 76 HD13 -0.37 0.00 -0.33 -0.04 0.88 0.14 1de2A28 GLY 77 H -0.92 0.25 0.15 -0.55 8.43 7.36 1de2A28 GLY 77 HA2 -0.49 0.07 0.27 -0.51 4.01 3.34 1de2A28 GLY 77 HA3 -0.28 0.13 0.90 -0.51 4.01 4.26 1de2A28 GLY 78 H -0.12 0.07 0.09 -0.55 8.43 7.93 1de2A28 GLY 78 HA2 -0.05 0.37 0.76 -0.51 4.01 4.58 1de2A28 GLY 78 HA3 -0.07 -0.04 0.42 -0.51 4.01 3.81 1de2A28 PHE 79 H -0.01 0.14 0.15 -0.55 8.34 8.07 1de2A28 PHE 79 HA -0.04 0.22 0.55 -0.75 4.62 4.60 1de2A28 PHE 79 HB2 0.05 0.05 0.13 -0.04 3.15 3.34 1de2A28 PHE 79 HB3 -0.11 -0.09 0.21 -0.04 3.06 3.03 1de2A28 PHE 79 HD2 0.13 -0.00 0.01 -0.04 7.28 7.37 1de2A28 PHE 79 HE2 0.05 0.08 -0.15 -0.04 7.38 7.32 1de2A28 PHE 79 HZ 0.03 0.07 -0.10 -0.04 7.32 7.28 1de2A28 ASP 80 H -0.02 0.10 0.10 -0.55 8.40 8.03 1de2A28 ASP 80 HA -0.33 0.13 0.35 -0.75 4.63 4.02 1de2A28 ASP 80 HB2 -0.02 0.01 0.13 -0.04 2.71 2.78 1de2A28 ASP 80 HB3 -0.07 -0.04 0.07 -0.04 2.70 2.63 1de2A28 GLN 81 H -0.10 -0.05 -0.35 -0.55 8.47 7.42 1de2A28 GLN 81 HA -0.07 0.12 0.33 -0.75 4.36 3.98 1de2A28 GLN 81 HB2 -0.12 -0.37 0.01 -0.04 2.15 1.64 1de2A28 GLN 81 HB3 -0.13 0.38 -0.12 -0.04 2.02 2.11 1de2A28 GLN 81 HG2 -0.08 0.09 0.12 -0.04 2.40 2.48 1de2A28 GLN 81 HG3 -0.06 0.09 0.06 -0.04 2.39 2.44 1de2A28 GLN 81 HE21 -0.05 -0.02 0.07 -0.04 6.97 6.93 1de2A28 GLN 81 HE22 -0.05 0.03 0.03 -0.04 7.69 7.66 1de2A28 LEU 82 H -0.12 0.17 -0.60 -0.55 8.37 7.27 1de2A28 LEU 82 HA -0.12 0.05 0.30 -0.75 4.35 3.83 1de2A28 LEU 82 HB2 -0.11 0.26 0.07 -0.04 1.64 1.81 1de2A28 LEU 82 HB3 -0.07 0.05 0.12 -0.04 1.64 1.69 1de2A28 LEU 82 HG -0.24 -0.03 -0.06 -0.04 1.64 1.27 1de2A28 LEU 82 HD13 -0.34 -0.01 -0.09 -0.04 0.93 0.45 1de2A28 LEU 82 HD23 0.12 -0.01 -0.12 -0.04 0.89 0.84 1de2A28 ARG 83 H -0.20 0.52 -0.15 -0.55 8.46 8.08 1de2A28 ARG 83 HA 0.06 0.04 0.31 -0.75 4.34 3.99 1de2A28 ARG 83 HB2 -0.39 0.01 0.10 -0.04 1.90 1.58 1de2A28 ARG 83 HB3 -0.14 0.06 -0.03 -0.04 1.80 1.65 1de2A28 ARG 83 HG2 -0.07 0.02 -0.01 -0.04 1.67 1.57 1de2A28 ARG 83 HG3 -0.11 0.00 0.01 -0.04 1.67 1.52 1de2A28 ARG 83 HD2 -0.12 0.01 -0.04 -0.04 3.22 3.03 1de2A28 ARG 83 HD3 -0.51 -0.06 -0.05 -0.04 3.22 2.55 1de2A28 GLU 84 H -0.06 0.32 -0.61 -0.55 8.60 7.71 1de2A28 GLU 84 HA -0.02 0.03 0.47 -0.75 4.29 4.02 1de2A28 GLU 84 HB2 -0.04 -0.03 0.11 -0.04 2.09 2.08 1de2A28 GLU 84 HB3 -0.02 0.17 0.08 -0.04 1.99 2.18 1de2A28 GLU 84 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1de2A28 GLU 84 HG3 -0.02 0.01 0.09 -0.04 2.34 2.37 1de2A28 TYR 85 H 0.04 0.29 -0.17 -0.55 8.29 7.90 1de2A28 TYR 85 HA -0.11 0.02 0.42 -0.75 4.56 4.13 1de2A28 TYR 85 HB2 -0.17 -0.04 0.10 -0.04 3.06 2.92 1de2A28 TYR 85 HB3 -0.37 0.11 0.14 -0.04 2.98 2.82 1de2A28 TYR 85 HD2 -0.43 0.04 -0.10 -0.04 7.15 6.61 1de2A28 TYR 85 HE2 -0.06 -0.00 -0.01 -0.04 6.85 6.74 1de2A28 PHE 86 H 0.09 0.36 -0.31 -0.55 8.34 7.93 1de2A28 PHE 86 HA 0.04 0.12 0.60 -0.75 4.62 4.63 1de2A28 PHE 86 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.12 1de2A28 PHE 86 HB3 0.00 -0.03 -0.04 -0.04 3.06 2.96 1de2A28 PHE 86 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.13 1de2A28 PHE 86 HE2 -0.11 -0.02 -0.09 -0.04 7.38 7.12 1de2A28 PHE 86 HZ -0.49 -0.01 -0.09 -0.04 7.32 6.69 1de2A28 LYS 87 H 0.07 0.34 -0.24 -0.55 8.42 8.05 1de2A28 LYS 87 HA 0.01 -0.01 0.21 -0.75 4.32 3.78 1de2A28 LYS 87 HB2 0.01 0.16 -0.52 -0.04 1.87 1.48 1de2A28 LYS 87 HB3 0.01 -0.08 0.09 -0.04 1.79 1.77 1de2A28 LYS 87 HG2 -0.02 0.28 -0.00 -0.04 1.46 1.67 1de2A28 LYS 87 HG3 -0.03 -0.04 -0.05 -0.04 1.46 1.29 1de2A28 LYS 87 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.64 1de2A28 LYS 87 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1de2A28 LYS 87 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1de2A28 LYS 87 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94