============================================================================= 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 -9.970 -0.666 0.468 -99.200 -91.000 TYR 5 0.840 0.608 4.486 -3.703 -99.200 -91.000 TYR 7 0.840 9.477 -2.419 -2.569 -99.200 -91.000 HIS 12 0.900 12.230 -4.702 -0.459 -99.200 -91.000 TYR 16 0.840 3.123 -7.296 8.762 -99.200 -91.000 PHE 31 1.000 -6.691 -6.236 -2.846 -99.200 -91.000 PHE 33 1.000 1.475 -4.687 -3.646 -99.200 -91.000 PHE 43 1.000 13.550 2.786 -3.623 -99.200 -91.000 PHE 69 1.000 -2.371 6.896 -1.106 -99.200 -91.000 HIS 75 0.900 -1.234 7.504 3.612 -99.200 -91.000 PHE 79 1.000 -3.199 -6.890 7.375 -99.200 -91.000 TYR 85 0.840 -11.224 2.731 4.812 -99.200 -91.000 PHE 86 1.000 -11.042 -3.587 4.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de1A29 MET 1 HA 0.11 0.25 0.25 -0.75 4.52 4.38 1de1A29 MET 1 HB2 0.05 -0.06 -0.06 -0.04 2.15 2.04 1de1A29 MET 1 HB3 0.03 -0.01 0.02 -0.04 2.03 2.03 1de1A29 MET 1 HG2 0.07 -0.03 -0.19 -0.04 2.63 2.43 1de1A29 MET 1 HG3 0.16 0.11 -0.24 -0.04 2.56 2.55 1de1A29 MET 1 HE3 0.01 -0.00 -0.09 -0.04 2.10 1.97 1de1A29 PHE 2 H 0.42 0.41 0.31 -0.55 8.34 8.93 1de1A29 PHE 2 HA 0.01 0.25 0.47 -0.75 4.62 4.59 1de1A29 PHE 2 HB2 0.10 -0.07 0.04 -0.04 3.15 3.17 1de1A29 PHE 2 HB3 -0.09 -0.09 -0.05 -0.04 3.06 2.79 1de1A29 PHE 2 HD2 -0.11 0.05 -0.07 -0.04 7.28 7.11 1de1A29 PHE 2 HE2 -0.48 0.01 -0.05 -0.04 7.38 6.82 1de1A29 PHE 2 HZ -0.16 0.06 -0.06 -0.04 7.32 7.13 1de1A29 LYS 3 H 0.19 0.41 0.30 -0.55 8.42 8.77 1de1A29 LYS 3 HA 0.21 0.31 1.04 -0.75 4.32 5.13 1de1A29 LYS 3 HB2 0.25 0.03 0.15 -0.04 1.87 2.26 1de1A29 LYS 3 HB3 0.42 -0.06 -0.05 -0.04 1.79 2.05 1de1A29 LYS 3 HG2 0.13 -0.07 -0.08 -0.04 1.46 1.40 1de1A29 LYS 3 HG3 0.14 0.02 -0.07 -0.04 1.46 1.50 1de1A29 LYS 3 HD2 0.08 0.09 -0.27 -0.04 1.69 1.54 1de1A29 LYS 3 HD3 0.09 0.06 -0.14 -0.04 1.68 1.65 1de1A29 LYS 3 HE2 0.02 -0.14 -0.09 -0.04 2.99 2.74 1de1A29 LYS 3 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.87 1de1A29 VAL 4 H 0.14 0.53 0.26 -0.55 8.24 8.62 1de1A29 VAL 4 HA 0.02 0.20 0.84 -0.75 4.13 4.44 1de1A29 VAL 4 HB -0.42 -0.00 0.03 -0.04 2.12 1.68 1de1A29 VAL 4 HG13 -0.93 -0.05 -0.37 -0.04 0.97 -0.42 1de1A29 VAL 4 HG23 -0.22 0.01 -0.27 -0.04 0.95 0.43 1de1A29 TYR 5 H 0.22 0.69 0.05 -0.55 8.29 8.70 1de1A29 TYR 5 HA 0.08 0.34 0.91 -0.75 4.56 5.14 1de1A29 TYR 5 HB2 0.12 -0.00 0.37 -0.04 3.06 3.51 1de1A29 TYR 5 HB3 0.07 -0.06 0.08 -0.04 2.98 3.03 1de1A29 TYR 5 HD2 0.13 -0.14 -0.36 -0.04 7.15 6.74 1de1A29 TYR 5 HE2 -0.01 -0.00 -0.14 -0.04 6.85 6.65 1de1A29 GLY 6 H 0.33 0.52 0.10 -0.55 8.43 8.83 1de1A29 GLY 6 HA2 0.14 0.11 0.52 -0.51 4.01 4.26 1de1A29 GLY 6 HA3 0.32 -0.04 0.30 -0.51 4.01 4.09 1de1A29 TYR 7 H 0.55 0.20 0.02 -0.55 8.29 8.51 1de1A29 TYR 7 HA 0.02 0.07 0.93 -0.75 4.56 4.83 1de1A29 TYR 7 HB2 0.17 0.06 0.08 -0.04 3.06 3.33 1de1A29 TYR 7 HB3 0.11 0.09 -0.02 -0.04 2.98 3.12 1de1A29 TYR 7 HD2 0.12 -0.05 -0.12 -0.04 7.15 7.07 1de1A29 TYR 7 HE2 -0.11 0.03 -0.10 -0.04 6.85 6.63 1de1A29 ASP 8 H -0.42 0.15 -0.01 -0.55 8.40 7.57 1de1A29 ASP 8 HA -0.24 0.24 0.83 -0.75 4.63 4.71 1de1A29 ASP 8 HB2 -0.42 0.06 0.16 -0.04 2.71 2.47 1de1A29 ASP 8 HB3 -1.42 0.01 -0.04 -0.04 2.70 1.20 1de1A29 SER 9 H 0.00 0.03 -0.24 -0.55 8.46 7.70 1de1A29 SER 9 HA -0.03 0.30 0.92 -0.75 4.49 4.93 1de1A29 SER 9 HB2 -0.02 0.01 -0.01 -0.04 3.95 3.89 1de1A29 SER 9 HB3 0.07 -0.11 0.02 -0.04 3.93 3.87 1de1A29 ASN 10 H 0.02 0.20 0.13 -0.55 8.53 8.33 1de1A29 ASN 10 HA 0.02 0.21 0.55 -0.75 4.76 4.79 1de1A29 ASN 10 HB2 0.01 0.01 0.09 -0.04 2.88 2.95 1de1A29 ASN 10 HB3 0.02 0.02 0.04 -0.04 2.79 2.82 1de1A29 ASN 10 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 1de1A29 ASN 10 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 1de1A29 ILE 11 H 0.07 -0.04 -0.51 -0.55 8.25 7.23 1de1A29 ILE 11 HA 0.06 0.17 0.57 -0.75 4.18 4.23 1de1A29 ILE 11 HB 0.14 -0.00 -0.09 -0.04 1.89 1.90 1de1A29 ILE 11 HG12 0.05 -0.15 -0.04 -0.04 1.49 1.31 1de1A29 ILE 11 HG13 0.06 0.08 -0.10 -0.04 1.21 1.21 1de1A29 ILE 11 HG23 0.09 0.00 -0.09 -0.04 0.93 0.89 1de1A29 ILE 11 HD13 0.04 0.02 -0.06 -0.04 0.88 0.83 1de1A29 HIS 12 H 0.12 0.22 -0.32 -0.55 8.41 7.89 1de1A29 HIS 12 HA -0.09 0.12 0.58 -0.75 4.63 4.48 1de1A29 HIS 12 HB2 -0.23 0.01 -0.33 -0.04 3.26 2.67 1de1A29 HIS 12 HB3 -0.33 -0.06 -0.07 -0.04 3.20 2.71 1de1A29 HIS 12 HD2 -0.15 0.09 0.15 -0.04 6.97 7.02 1de1A29 HIS 12 HE1 -0.26 -0.03 0.01 -0.04 7.75 7.42 1de1A29 LYS 13 H -0.51 0.10 0.10 -0.55 8.42 7.56 1de1A29 LYS 13 HA -0.08 0.18 0.56 -0.75 4.32 4.22 1de1A29 LYS 13 HB2 -0.15 0.04 0.08 -0.04 1.87 1.81 1de1A29 LYS 13 HB3 -0.21 -0.01 -0.00 -0.04 1.79 1.52 1de1A29 LYS 13 HG2 -0.05 0.02 0.09 -0.04 1.46 1.48 1de1A29 LYS 13 HG3 -0.05 0.06 0.01 -0.04 1.46 1.44 1de1A29 LYS 13 HD2 -0.07 0.02 -0.05 -0.04 1.69 1.54 1de1A29 LYS 13 HD3 -0.03 -0.18 -0.08 -0.04 1.68 1.35 1de1A29 LYS 13 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.96 1de1A29 LYS 13 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1de1A29 CYS 14 H -0.03 0.19 0.07 -0.55 8.50 8.18 1de1A29 CYS 14 HA 0.03 -0.01 0.47 -0.75 4.58 4.33 1de1A29 CYS 14 HB2 0.18 -0.25 0.09 -0.04 2.97 2.95 1de1A29 CYS 14 HB3 0.12 0.30 0.15 -0.04 2.97 3.50 1de1A29 VAL 15 H 0.09 0.19 0.20 -0.55 8.24 8.17 1de1A29 VAL 15 HA -0.00 0.24 0.79 -0.75 4.13 4.40 1de1A29 VAL 15 HB -0.16 0.07 0.05 -0.04 2.12 2.04 1de1A29 VAL 15 HG13 -0.03 0.04 0.02 -0.04 0.97 0.95 1de1A29 VAL 15 HG23 0.00 0.00 0.10 -0.04 0.95 1.02 1de1A29 TYR 16 H 0.27 0.10 0.14 -0.55 8.29 8.24 1de1A29 TYR 16 HA 0.14 0.16 0.56 -0.75 4.56 4.67 1de1A29 TYR 16 HB2 0.10 0.04 0.14 -0.04 3.06 3.30 1de1A29 TYR 16 HB3 0.21 0.02 0.09 -0.04 2.98 3.26 1de1A29 TYR 16 HD2 0.08 -0.05 0.08 -0.04 7.15 7.23 1de1A29 TYR 16 HE2 -0.08 0.04 0.03 -0.04 6.85 6.80 1de1A29 CYS 17 H 0.21 0.03 -0.42 -0.55 8.50 7.77 1de1A29 CYS 17 HA 0.19 0.10 0.37 -0.75 4.58 4.49 1de1A29 CYS 17 HB2 0.51 0.04 -0.06 -0.04 2.97 3.42 1de1A29 CYS 17 HB3 0.30 -0.05 0.03 -0.04 2.97 3.20 1de1A29 ASP 18 H 0.13 0.18 -0.29 -0.55 8.40 7.87 1de1A29 ASP 18 HA 0.13 0.12 0.46 -0.75 4.63 4.59 1de1A29 ASP 18 HB2 0.07 0.05 0.13 -0.04 2.71 2.92 1de1A29 ASP 18 HB3 0.05 0.06 -0.03 -0.04 2.70 2.74 1de1A29 ASN 19 H 0.11 0.21 -0.22 -0.55 8.53 8.08 1de1A29 ASN 19 HA 0.10 0.11 0.44 -0.75 4.76 4.65 1de1A29 ASN 19 HB2 0.19 -0.05 0.14 -0.04 2.88 3.11 1de1A29 ASN 19 HB3 0.13 0.02 0.02 -0.04 2.79 2.91 1de1A29 ASN 19 HD21 -0.22 -0.03 -0.01 -0.04 7.03 6.73 1de1A29 ASN 19 HD22 -0.16 -0.00 -0.00 -0.04 7.74 7.53 1de1A29 ALA 20 H 0.20 0.54 -0.20 -0.55 8.40 8.39 1de1A29 ALA 20 HA -0.58 0.05 0.43 -0.75 4.34 3.49 1de1A29 ALA 20 HB3 -0.34 0.02 0.05 -0.04 1.41 1.10 1de1A29 LYS 21 H 0.04 0.34 -0.33 -0.55 8.42 7.91 1de1A29 LYS 21 HA -0.05 0.04 0.32 -0.75 4.32 3.87 1de1A29 LYS 21 HB2 0.25 0.04 0.10 -0.04 1.87 2.22 1de1A29 LYS 21 HB3 0.16 0.10 0.13 -0.04 1.79 2.13 1de1A29 LYS 21 HG2 0.20 0.01 -0.06 -0.04 1.46 1.56 1de1A29 LYS 21 HG3 0.41 -0.02 -0.15 -0.04 1.46 1.66 1de1A29 LYS 21 HD2 0.26 0.03 -0.04 -0.04 1.69 1.91 1de1A29 LYS 21 HD3 0.56 -0.04 -0.04 -0.04 1.68 2.13 1de1A29 LYS 21 HE2 0.13 0.02 -0.02 -0.04 2.99 3.09 1de1A29 LYS 21 HE3 0.13 -0.01 -0.01 -0.04 2.99 3.05 1de1A29 ARG 22 H 0.07 0.38 -0.25 -0.55 8.46 8.11 1de1A29 ARG 22 HA 0.07 0.04 0.40 -0.75 4.34 4.10 1de1A29 ARG 22 HB2 0.04 -0.01 0.02 -0.04 1.90 1.91 1de1A29 ARG 22 HB3 0.06 0.00 0.09 -0.04 1.80 1.91 1de1A29 ARG 22 HG2 0.08 0.08 0.24 -0.04 1.67 2.02 1de1A29 ARG 22 HG3 0.08 0.10 0.01 -0.04 1.67 1.82 1de1A29 ARG 22 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 1de1A29 ARG 22 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.18 1de1A29 LEU 23 H 0.00 0.30 -0.44 -0.55 8.37 7.69 1de1A29 LEU 23 HA 0.01 0.02 0.35 -0.75 4.35 3.98 1de1A29 LEU 23 HB2 0.31 -0.03 0.09 -0.04 1.64 1.96 1de1A29 LEU 23 HB3 -0.22 0.20 0.24 -0.04 1.64 1.82 1de1A29 LEU 23 HG 0.06 -0.10 -0.05 -0.04 1.64 1.51 1de1A29 LEU 23 HD13 -0.16 0.02 -0.28 -0.04 0.93 0.46 1de1A29 LEU 23 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1de1A29 LEU 24 H -0.26 0.47 -0.18 -0.55 8.37 7.86 1de1A29 LEU 24 HA -0.36 0.07 0.37 -0.75 4.35 3.68 1de1A29 LEU 24 HB2 -0.70 0.11 0.12 -0.04 1.64 1.13 1de1A29 LEU 24 HB3 -0.28 0.10 -0.06 -0.04 1.64 1.36 1de1A29 LEU 24 HG -0.41 -0.05 -0.06 -0.04 1.64 1.08 1de1A29 LEU 24 HD13 -1.20 -0.02 -0.13 -0.04 0.93 -0.45 1de1A29 LEU 24 HD23 -0.72 -0.01 -0.14 -0.04 0.89 -0.02 1de1A29 THR 25 H 0.04 0.46 -0.10 -0.55 8.28 8.13 1de1A29 THR 25 HA 0.11 0.03 0.40 -0.75 4.39 4.16 1de1A29 THR 25 HB 0.06 0.08 0.13 -0.04 4.32 4.55 1de1A29 THR 25 HG23 0.05 -0.02 0.00 -0.04 1.22 1.22 1de1A29 VAL 26 H -0.03 0.51 -0.41 -0.55 8.24 7.76 1de1A29 VAL 26 HA -0.02 0.02 0.52 -0.75 4.13 3.89 1de1A29 VAL 26 HB -0.05 0.13 0.10 -0.04 2.12 2.26 1de1A29 VAL 26 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.87 1de1A29 VAL 26 HG23 0.00 -0.07 -0.03 -0.04 0.95 0.82 1de1A29 LYS 27 H -0.17 0.27 -0.25 -0.55 8.42 7.72 1de1A29 LYS 27 HA -0.20 0.05 0.56 -0.75 4.32 3.97 1de1A29 LYS 27 HB2 -0.56 0.13 0.11 -0.04 1.87 1.51 1de1A29 LYS 27 HB3 -0.71 -0.03 -0.04 -0.04 1.79 0.96 1de1A29 LYS 27 HG2 -1.58 -0.03 -0.04 -0.04 1.46 -0.23 1de1A29 LYS 27 HG3 -0.41 0.03 0.08 -0.04 1.46 1.12 1de1A29 LYS 27 HD2 -0.39 0.01 -0.06 -0.04 1.69 1.21 1de1A29 LYS 27 HD3 -0.66 -0.08 -0.06 -0.04 1.68 0.84 1de1A29 LYS 27 HE2 -0.05 0.03 -0.07 -0.04 2.99 2.85 1de1A29 LYS 27 HE3 -0.16 0.05 -0.03 -0.04 2.99 2.81 1de1A29 LYS 28 H -0.07 0.23 -0.46 -0.55 8.42 7.56 1de1A29 LYS 28 HA 0.01 -0.00 0.27 -0.75 4.32 3.85 1de1A29 LYS 28 HB2 -0.02 0.22 0.32 -0.04 1.87 2.35 1de1A29 LYS 28 HB3 0.01 -0.11 0.14 -0.04 1.79 1.79 1de1A29 LYS 28 HG2 -0.04 0.09 -0.58 -0.04 1.46 0.89 1de1A29 LYS 28 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.24 1de1A29 LYS 28 HD2 -0.01 0.22 -0.01 -0.04 1.69 1.86 1de1A29 LYS 28 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1de1A29 LYS 28 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1de1A29 LYS 28 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1de1A29 GLN 29 H 0.05 0.28 -0.03 -0.55 8.47 8.23 1de1A29 GLN 29 HA 0.18 0.23 0.85 -0.75 4.36 4.86 1de1A29 GLN 29 HB2 0.01 -0.06 -0.12 -0.04 2.15 1.94 1de1A29 GLN 29 HB3 0.41 -0.02 -0.15 -0.04 2.02 2.21 1de1A29 GLN 29 HG2 0.72 -0.07 -0.08 -0.04 2.40 2.92 1de1A29 GLN 29 HG3 0.37 0.03 0.05 -0.04 2.39 2.79 1de1A29 GLN 29 HE21 0.03 0.06 -0.01 -0.04 6.97 7.01 1de1A29 GLN 29 HE22 0.13 -0.07 0.07 -0.04 7.69 7.78 1de1A29 PRO 30 HA 0.15 0.04 0.54 -0.51 4.44 4.66 1de1A29 PRO 30 HB2 0.09 0.04 0.01 -0.04 2.28 2.38 1de1A29 PRO 30 HB3 0.08 0.01 0.08 -0.04 2.02 2.15 1de1A29 PRO 30 HG2 0.15 0.06 0.18 -0.04 2.03 2.38 1de1A29 PRO 30 HG3 0.09 0.05 0.10 -0.04 2.03 2.22 1de1A29 PRO 30 HD2 0.25 0.11 0.23 -0.04 3.68 4.23 1de1A29 PRO 30 HD3 0.14 0.17 0.16 -0.04 3.65 4.08 1de1A29 PHE 31 H -0.07 0.23 0.24 -0.55 8.34 8.20 1de1A29 PHE 31 HA 0.14 0.14 0.59 -0.75 4.62 4.74 1de1A29 PHE 31 HB2 0.17 0.05 0.05 -0.04 3.15 3.38 1de1A29 PHE 31 HB3 0.27 0.06 -0.33 -0.04 3.06 3.02 1de1A29 PHE 31 HD2 0.04 0.12 -0.28 -0.04 7.28 7.12 1de1A29 PHE 31 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.24 1de1A29 PHE 31 HZ 0.02 -0.02 0.03 -0.04 7.32 7.31 1de1A29 GLU 32 H 0.28 0.79 0.24 -0.55 8.60 9.36 1de1A29 GLU 32 HA -0.08 0.08 0.79 -0.75 4.29 4.33 1de1A29 GLU 32 HB2 0.03 0.03 -0.21 -0.04 2.09 1.90 1de1A29 GLU 32 HB3 0.08 -0.00 -0.09 -0.04 1.99 1.93 1de1A29 GLU 32 HG2 0.03 0.01 0.05 -0.04 2.34 2.38 1de1A29 GLU 32 HG3 -0.04 0.04 0.13 -0.04 2.34 2.43 1de1A29 PHE 33 H 0.20 0.16 0.14 -0.55 8.34 8.29 1de1A29 PHE 33 HA 0.15 0.06 0.74 -0.75 4.62 4.81 1de1A29 PHE 33 HB2 0.11 0.03 0.04 -0.04 3.15 3.29 1de1A29 PHE 33 HB3 0.05 -0.00 0.04 -0.04 3.06 3.10 1de1A29 PHE 33 HD2 0.08 0.11 -0.23 -0.04 7.28 7.20 1de1A29 PHE 33 HE2 0.06 -0.08 -0.31 -0.04 7.38 7.01 1de1A29 PHE 33 HZ 0.11 -0.19 -0.29 -0.04 7.32 6.90 1de1A29 ILE 34 H 0.33 0.80 0.32 -0.55 8.25 9.14 1de1A29 ILE 34 HA 0.08 0.13 0.92 -0.75 4.18 4.55 1de1A29 ILE 34 HB -0.22 -0.02 0.06 -0.04 1.89 1.68 1de1A29 ILE 34 HG12 0.03 0.05 -0.19 -0.04 1.49 1.33 1de1A29 ILE 34 HG13 0.13 -0.06 -0.23 -0.04 1.21 1.02 1de1A29 ILE 34 HG23 -0.20 0.01 -0.11 -0.04 0.93 0.59 1de1A29 ILE 34 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.82 1de1A29 ASN 35 H -0.00 0.21 0.08 -0.55 8.53 8.28 1de1A29 ASN 35 HA -0.07 0.11 0.55 -0.75 4.76 4.59 1de1A29 ASN 35 HB2 -0.11 -0.04 -0.00 -0.04 2.88 2.69 1de1A29 ASN 35 HB3 -0.14 -0.02 0.03 -0.04 2.79 2.62 1de1A29 ASN 35 HD21 -0.05 -0.05 -0.41 -0.04 7.03 6.49 1de1A29 ASN 35 HD22 -0.04 0.04 -0.09 -0.04 7.74 7.61 1de1A29 ILE 36 H -0.31 0.40 0.32 -0.55 8.25 8.11 1de1A29 ILE 36 HA -0.12 0.20 0.79 -0.75 4.18 4.30 1de1A29 ILE 36 HB -0.10 -0.06 0.12 -0.04 1.89 1.81 1de1A29 ILE 36 HG12 -0.63 0.24 0.10 -0.04 1.49 1.16 1de1A29 ILE 36 HG13 -0.60 -0.02 -0.21 -0.04 1.21 0.33 1de1A29 ILE 36 HG23 -0.11 0.04 -0.06 -0.04 0.93 0.75 1de1A29 ILE 36 HD13 -0.23 -0.01 -0.08 -0.04 0.88 0.52 1de1A29 MET 37 H -0.20 0.07 -0.08 -0.55 8.47 7.71 1de1A29 MET 37 HA 0.13 0.14 1.02 -0.75 4.52 5.06 1de1A29 MET 37 HB2 0.16 -0.01 -0.12 -0.04 2.15 2.14 1de1A29 MET 37 HB3 0.21 -0.06 0.07 -0.04 2.03 2.20 1de1A29 MET 37 HG2 0.19 0.05 -0.38 -0.04 2.63 2.44 1de1A29 MET 37 HG3 0.46 -0.02 -0.23 -0.04 2.56 2.73 1de1A29 MET 37 HE3 0.15 -0.00 -0.11 -0.04 2.10 2.10 1de1A29 PRO 38 HA 0.01 0.08 0.42 -0.51 4.44 4.43 1de1A29 PRO 38 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1de1A29 PRO 38 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1de1A29 PRO 38 HG2 0.03 0.11 0.04 -0.04 2.03 2.17 1de1A29 PRO 38 HG3 0.01 -0.01 0.01 -0.04 2.03 2.00 1de1A29 PRO 38 HD2 0.09 0.23 0.25 -0.04 3.68 4.20 1de1A29 PRO 38 HD3 0.02 0.09 -0.11 -0.04 3.65 3.61 1de1A29 GLU 39 H 0.07 0.28 -0.14 -0.55 8.60 8.26 1de1A29 GLU 39 HA 0.04 0.19 0.76 -0.75 4.29 4.53 1de1A29 GLU 39 HB2 0.02 -0.10 0.07 -0.04 2.09 2.03 1de1A29 GLU 39 HB3 0.02 0.13 -0.05 -0.04 1.99 2.05 1de1A29 GLU 39 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 1de1A29 GLU 39 HG3 0.03 0.06 0.17 -0.04 2.34 2.56 1de1A29 LYS 40 H 0.04 0.21 0.10 -0.55 8.42 8.21 1de1A29 LYS 40 HA 0.09 0.11 0.32 -0.75 4.32 4.08 1de1A29 LYS 40 HB2 0.05 -0.02 0.12 -0.04 1.87 1.98 1de1A29 LYS 40 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1de1A29 LYS 40 HG2 0.05 0.02 0.17 -0.04 1.46 1.65 1de1A29 LYS 40 HG3 0.05 0.10 0.12 -0.04 1.46 1.68 1de1A29 LYS 40 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 1de1A29 LYS 40 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 1de1A29 LYS 40 HE2 0.04 0.01 0.05 -0.04 2.99 3.05 1de1A29 LYS 40 HE3 0.04 0.03 0.06 -0.04 2.99 3.08 1de1A29 GLY 41 H 0.03 -0.12 -0.76 -0.55 8.43 7.03 1de1A29 GLY 41 HA2 -0.01 0.13 0.54 -0.51 4.01 4.17 1de1A29 GLY 41 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.72 1de1A29 VAL 42 H -0.01 0.10 0.02 -0.55 8.24 7.80 1de1A29 VAL 42 HA -0.33 0.14 0.73 -0.75 4.13 3.92 1de1A29 VAL 42 HB -0.08 -0.03 0.03 -0.04 2.12 1.99 1de1A29 VAL 42 HG13 -0.26 0.05 0.06 -0.04 0.97 0.77 1de1A29 VAL 42 HG23 -0.11 -0.00 -0.26 -0.04 0.95 0.53 1de1A29 PHE 43 H -0.85 0.11 0.13 -0.55 8.34 7.18 1de1A29 PHE 43 HA 0.01 0.03 0.64 -0.75 4.62 4.54 1de1A29 PHE 43 HB2 0.01 -0.05 -0.06 -0.04 3.15 3.01 1de1A29 PHE 43 HB3 0.00 0.13 0.08 -0.04 3.06 3.24 1de1A29 PHE 43 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.22 1de1A29 PHE 43 HE2 0.02 0.05 -0.03 -0.04 7.38 7.37 1de1A29 PHE 43 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 1de1A29 ASP 44 H 0.12 1.07 0.40 -0.55 8.40 9.45 1de1A29 ASP 44 HA 0.03 0.12 0.64 -0.75 4.63 4.67 1de1A29 ASP 44 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 1de1A29 ASP 44 HB3 -0.01 -0.12 0.31 -0.04 2.70 2.85 1de1A29 ASP 45 H 0.02 0.50 0.20 -0.55 8.40 8.58 1de1A29 ASP 45 HA 0.06 0.04 0.30 -0.75 4.63 4.27 1de1A29 ASP 45 HB2 -0.00 0.10 0.14 -0.04 2.71 2.91 1de1A29 ASP 45 HB3 0.00 0.03 -0.02 -0.04 2.70 2.68 1de1A29 GLU 46 H 0.01 0.05 -0.47 -0.55 8.60 7.65 1de1A29 GLU 46 HA 0.00 0.10 0.38 -0.75 4.29 4.02 1de1A29 GLU 46 HB2 -0.01 0.01 0.07 -0.04 2.09 2.13 1de1A29 GLU 46 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 1de1A29 GLU 46 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.14 1de1A29 GLU 46 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1de1A29 LYS 47 H -0.01 0.23 -0.08 -0.55 8.42 8.01 1de1A29 LYS 47 HA -0.02 0.11 0.49 -0.75 4.32 4.14 1de1A29 LYS 47 HB2 -0.06 0.05 0.10 -0.04 1.87 1.92 1de1A29 LYS 47 HB3 -0.13 0.03 0.02 -0.04 1.79 1.67 1de1A29 LYS 47 HG2 -0.04 -0.13 0.08 -0.04 1.46 1.32 1de1A29 LYS 47 HG3 -0.09 0.07 0.06 -0.04 1.46 1.46 1de1A29 LYS 47 HD2 -0.09 0.04 -0.02 -0.04 1.69 1.58 1de1A29 LYS 47 HD3 -0.12 0.03 -0.02 -0.04 1.68 1.53 1de1A29 LYS 47 HE2 -0.05 0.06 -0.07 -0.04 2.99 2.89 1de1A29 LYS 47 HE3 -0.04 -0.14 -0.24 -0.04 2.99 2.53 1de1A29 ILE 48 H 0.03 0.45 -0.11 -0.55 8.25 8.07 1de1A29 ILE 48 HA 0.08 0.02 0.31 -0.75 4.18 3.84 1de1A29 ILE 48 HB 0.07 0.06 0.11 -0.04 1.89 2.08 1de1A29 ILE 48 HG12 0.10 0.21 -0.22 -0.04 1.49 1.53 1de1A29 ILE 48 HG13 0.20 -0.03 -0.15 -0.04 1.21 1.18 1de1A29 ILE 48 HG23 0.09 0.00 -0.11 -0.04 0.93 0.88 1de1A29 ILE 48 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 1de1A29 ALA 49 H 0.03 0.59 -0.28 -0.55 8.40 8.19 1de1A29 ALA 49 HA 0.03 0.04 0.44 -0.75 4.34 4.09 1de1A29 ALA 49 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 1de1A29 GLU 50 H 0.01 0.39 -0.04 -0.55 8.60 8.41 1de1A29 GLU 50 HA 0.00 0.03 0.36 -0.75 4.29 3.93 1de1A29 GLU 50 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1de1A29 GLU 50 HB3 -0.00 0.04 0.17 -0.04 1.99 2.16 1de1A29 GLU 50 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.14 1de1A29 GLU 50 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1de1A29 LEU 51 H 0.05 0.66 -0.38 -0.55 8.37 8.16 1de1A29 LEU 51 HA 0.06 0.01 0.35 -0.75 4.35 4.01 1de1A29 LEU 51 HB2 0.20 0.12 -0.00 -0.04 1.64 1.91 1de1A29 LEU 51 HB3 0.12 0.10 0.13 -0.04 1.64 1.94 1de1A29 LEU 51 HG 0.55 -0.05 -0.08 -0.04 1.64 2.01 1de1A29 LEU 51 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.85 1de1A29 LEU 51 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.90 1de1A29 LEU 52 H 0.05 0.58 -0.04 -0.55 8.37 8.41 1de1A29 LEU 52 HA 0.02 -0.08 0.27 -0.75 4.35 3.80 1de1A29 LEU 52 HB2 0.02 0.18 0.22 -0.04 1.64 2.03 1de1A29 LEU 52 HB3 0.02 0.06 0.05 -0.04 1.64 1.72 1de1A29 LEU 52 HG 0.05 0.16 0.15 -0.04 1.64 1.95 1de1A29 LEU 52 HD13 0.03 -0.03 0.05 -0.04 0.93 0.95 1de1A29 LEU 52 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1de1A29 THR 53 H 0.01 0.33 -0.43 -0.55 8.28 7.64 1de1A29 THR 53 HA 0.00 0.07 0.40 -0.75 4.39 4.11 1de1A29 THR 53 HB -0.00 0.13 0.08 -0.04 4.32 4.49 1de1A29 THR 53 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1de1A29 LYS 54 H -0.01 0.36 -0.19 -0.55 8.42 8.03 1de1A29 LYS 54 HA -0.02 -0.01 0.38 -0.75 4.32 3.92 1de1A29 LYS 54 HB2 -0.08 0.07 0.23 -0.04 1.87 2.05 1de1A29 LYS 54 HB3 -0.11 -0.09 -0.04 -0.04 1.79 1.51 1de1A29 LYS 54 HG2 -0.16 0.01 0.03 -0.04 1.46 1.29 1de1A29 LYS 54 HG3 -0.17 -0.02 -0.04 -0.04 1.46 1.18 1de1A29 LYS 54 HD2 -1.15 -0.04 -0.08 -0.04 1.69 0.37 1de1A29 LYS 54 HD3 -1.14 -0.04 -0.09 -0.04 1.68 0.37 1de1A29 LYS 54 HE2 -0.23 -0.03 -0.09 -0.04 2.99 2.60 1de1A29 LYS 54 HE3 -0.51 -0.02 -0.09 -0.04 2.99 2.33 1de1A29 LEU 55 H 0.00 0.55 -0.19 -0.55 8.37 8.19 1de1A29 LEU 55 HA -0.14 -0.05 0.40 -0.75 4.35 3.80 1de1A29 LEU 55 HB2 -0.04 0.11 0.14 -0.04 1.64 1.80 1de1A29 LEU 55 HB3 -0.11 -0.09 0.00 -0.04 1.64 1.39 1de1A29 LEU 55 HG -0.33 -0.03 -0.06 -0.04 1.64 1.18 1de1A29 LEU 55 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.64 1de1A29 LEU 55 HD23 -0.20 -0.04 -0.09 -0.04 0.89 0.53 1de1A29 GLY 56 H -0.00 0.37 -0.00 -0.55 8.43 8.24 1de1A29 GLY 56 HA2 0.01 0.10 0.31 -0.51 4.01 3.93 1de1A29 GLY 56 HA3 0.02 0.04 0.55 -0.51 4.01 4.10 1de1A29 ARG 57 H 0.00 0.04 0.09 -0.55 8.46 8.04 1de1A29 ARG 57 HA 0.01 0.22 0.88 -0.75 4.34 4.70 1de1A29 ARG 57 HB2 0.01 0.02 0.09 -0.04 1.90 1.97 1de1A29 ARG 57 HB3 0.01 -0.01 0.19 -0.04 1.80 1.95 1de1A29 ARG 57 HG2 0.01 -0.06 0.11 -0.04 1.67 1.69 1de1A29 ARG 57 HG3 0.01 0.04 0.16 -0.04 1.67 1.84 1de1A29 ARG 57 HD2 0.01 0.05 -0.10 -0.04 3.22 3.14 1de1A29 ARG 57 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1de1A29 ASP 58 H 0.01 0.03 0.20 -0.55 8.40 8.09 1de1A29 ASP 58 HA 0.01 0.25 0.79 -0.75 4.63 4.92 1de1A29 ASP 58 HB2 0.01 -0.06 0.13 -0.04 2.71 2.75 1de1A29 ASP 58 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 1de1A29 THR 59 H 0.01 -0.03 0.15 -0.55 8.28 7.86 1de1A29 THR 59 HA 0.02 0.26 0.90 -0.75 4.39 4.82 1de1A29 THR 59 HB 0.02 0.05 -0.05 -0.04 4.32 4.30 1de1A29 THR 59 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1de1A29 GLN 60 H 0.03 0.20 0.07 -0.55 8.47 8.22 1de1A29 GLN 60 HA 0.02 0.19 0.91 -0.75 4.36 4.73 1de1A29 GLN 60 HB2 0.03 -0.03 0.02 -0.04 2.15 2.13 1de1A29 GLN 60 HB3 0.03 0.06 -0.06 -0.04 2.02 2.01 1de1A29 GLN 60 HG2 0.03 -0.06 0.18 -0.04 2.40 2.51 1de1A29 GLN 60 HG3 0.03 0.03 0.16 -0.04 2.39 2.58 1de1A29 GLN 60 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.94 1de1A29 GLN 60 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 1de1A29 ILE 61 H 0.02 0.27 0.01 -0.55 8.25 8.00 1de1A29 ILE 61 HA 0.01 0.12 0.55 -0.75 4.18 4.11 1de1A29 ILE 61 HB 0.01 0.03 0.22 -0.04 1.89 2.11 1de1A29 ILE 61 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 1de1A29 ILE 61 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 1de1A29 ILE 61 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1de1A29 ILE 61 HD13 0.01 0.02 0.01 -0.04 0.88 0.87 1de1A29 GLY 62 H 0.02 0.45 0.16 -0.55 8.43 8.51 1de1A29 GLY 62 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1de1A29 GLY 62 HA3 0.00 0.17 0.70 -0.51 4.01 4.38 1de1A29 LEU 63 H 0.02 -0.04 -0.73 -0.55 8.37 7.08 1de1A29 LEU 63 HA 0.01 0.03 0.34 -0.75 4.35 3.97 1de1A29 LEU 63 HB2 0.04 -0.10 -0.04 -0.04 1.64 1.49 1de1A29 LEU 63 HB3 0.05 0.02 -0.12 -0.04 1.64 1.54 1de1A29 LEU 63 HG 0.17 0.03 -0.06 -0.04 1.64 1.74 1de1A29 LEU 63 HD13 0.09 0.01 -0.02 -0.04 0.93 0.97 1de1A29 LEU 63 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 1de1A29 THR 64 H 0.01 0.16 0.18 -0.55 8.28 8.07 1de1A29 THR 64 HA 0.04 0.14 0.71 -0.75 4.39 4.53 1de1A29 THR 64 HB -0.00 0.02 -0.04 -0.04 4.32 4.25 1de1A29 THR 64 HG23 0.03 0.01 0.10 -0.04 1.22 1.32 1de1A29 MET 65 H 0.06 0.12 0.13 -0.55 8.47 8.23 1de1A29 MET 65 HA 0.07 0.11 0.57 -0.75 4.52 4.52 1de1A29 MET 65 HB2 0.18 -0.02 0.09 -0.04 2.15 2.36 1de1A29 MET 65 HB3 0.17 0.01 0.24 -0.04 2.03 2.40 1de1A29 MET 65 HG2 0.09 0.00 -0.04 -0.04 2.63 2.64 1de1A29 MET 65 HG3 0.10 0.03 -0.12 -0.04 2.56 2.52 1de1A29 MET 65 HE3 0.05 0.01 -0.06 -0.04 2.10 2.06 1de1A29 PRO 66 HA 0.10 0.36 0.55 -0.51 4.44 4.94 1de1A29 PRO 66 HB2 -0.09 0.06 -0.18 -0.04 2.28 2.03 1de1A29 PRO 66 HB3 -0.02 -0.05 -0.24 -0.04 2.02 1.66 1de1A29 PRO 66 HG2 0.05 0.03 -0.06 -0.04 2.03 2.00 1de1A29 PRO 66 HG3 0.16 -0.06 -0.01 -0.04 2.03 2.09 1de1A29 PRO 66 HD2 0.01 0.00 0.20 -0.04 3.68 3.85 1de1A29 PRO 66 HD3 0.09 0.10 0.45 -0.04 3.65 4.24 1de1A29 GLN 67 H 0.12 0.80 0.37 -0.55 8.47 9.20 1de1A29 GLN 67 HA -0.06 0.16 0.87 -0.75 4.36 4.57 1de1A29 GLN 67 HB2 0.13 -0.04 0.17 -0.04 2.15 2.37 1de1A29 GLN 67 HB3 -0.09 0.07 0.02 -0.04 2.02 1.98 1de1A29 GLN 67 HG2 0.29 -0.00 -0.02 -0.04 2.40 2.63 1de1A29 GLN 67 HG3 0.06 0.27 -0.12 -0.04 2.39 2.55 1de1A29 GLN 67 HE21 0.06 0.02 -0.49 -0.04 6.97 6.52 1de1A29 GLN 67 HE22 0.06 0.01 -0.26 -0.04 7.69 7.45 1de1A29 VAL 68 H -0.21 0.44 0.29 -0.55 8.24 8.21 1de1A29 VAL 68 HA -0.02 0.46 1.05 -0.75 4.13 4.86 1de1A29 VAL 68 HB -0.22 -0.08 0.08 -0.04 2.12 1.86 1de1A29 VAL 68 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 1de1A29 VAL 68 HG23 -0.21 -0.01 -0.06 -0.04 0.95 0.62 1de1A29 PHE 69 H 0.11 0.30 0.35 -0.55 8.34 8.54 1de1A29 PHE 69 HA -0.05 0.01 0.81 -0.75 4.62 4.64 1de1A29 PHE 69 HB2 -0.05 0.01 0.07 -0.04 3.15 3.14 1de1A29 PHE 69 HB3 -0.05 0.07 -0.05 -0.04 3.06 2.99 1de1A29 PHE 69 HD2 -0.42 -0.02 -0.25 -0.04 7.28 6.55 1de1A29 PHE 69 HE2 -0.74 0.05 -0.17 -0.04 7.38 6.48 1de1A29 PHE 69 HZ -0.45 -0.01 -0.15 -0.04 7.32 6.67 1de1A29 ALA 70 H 0.01 0.76 0.24 -0.55 8.40 8.87 1de1A29 ALA 70 HA -0.39 0.11 0.40 -0.75 4.34 3.70 1de1A29 ALA 70 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1de1A29 PRO 71 HA -0.20 0.49 0.20 -0.51 4.44 4.43 1de1A29 PRO 71 HB2 -0.17 -0.06 -0.03 -0.04 2.28 1.98 1de1A29 PRO 71 HB3 -0.21 0.37 0.04 -0.04 2.02 2.19 1de1A29 PRO 71 HG2 -0.52 0.04 0.05 -0.04 2.03 1.56 1de1A29 PRO 71 HG3 -1.37 0.01 -0.03 -0.04 2.03 0.60 1de1A29 PRO 71 HD2 -0.34 0.06 0.17 -0.04 3.68 3.53 1de1A29 PRO 71 HD3 -1.27 0.07 0.18 -0.04 3.65 2.60 1de1A29 ASP 72 H -0.09 -0.03 -0.36 -0.55 8.40 7.37 1de1A29 ASP 72 HA -0.02 0.19 0.69 -0.75 4.63 4.73 1de1A29 ASP 72 HB2 -0.00 0.01 0.02 -0.04 2.71 2.70 1de1A29 ASP 72 HB3 -0.01 -0.00 -0.01 -0.04 2.70 2.63 1de1A29 GLY 73 H -0.01 -0.10 -0.40 -0.55 8.43 7.37 1de1A29 GLY 73 HA2 0.05 0.04 0.22 -0.51 4.01 3.81 1de1A29 GLY 73 HA3 0.02 0.23 0.91 -0.51 4.01 4.66 1de1A29 SER 74 H 0.13 0.11 0.10 -0.55 8.46 8.25 1de1A29 SER 74 HA 0.12 0.17 0.57 -0.75 4.49 4.61 1de1A29 SER 74 HB2 0.09 -0.03 -0.02 -0.04 3.95 3.94 1de1A29 SER 74 HB3 0.06 0.09 0.08 -0.04 3.93 4.13 1de1A29 HIS 75 H 0.17 0.28 0.14 -0.55 8.41 8.46 1de1A29 HIS 75 HA -0.79 0.06 0.54 -0.75 4.63 3.69 1de1A29 HIS 75 HB2 -0.14 0.14 0.19 -0.04 3.26 3.41 1de1A29 HIS 75 HB3 -0.15 0.02 0.17 -0.04 3.20 3.19 1de1A29 HIS 75 HD2 -1.56 0.30 0.11 -0.04 6.97 5.78 1de1A29 HIS 75 HE1 -0.14 -0.08 -0.05 -0.04 7.75 7.43 1de1A29 ILE 76 H -0.38 0.22 0.22 -0.55 8.25 7.76 1de1A29 ILE 76 HA -0.10 0.18 0.65 -0.75 4.18 4.15 1de1A29 ILE 76 HB -0.27 -0.07 -0.02 -0.04 1.89 1.49 1de1A29 ILE 76 HG12 -0.30 0.05 -0.02 -0.04 1.49 1.18 1de1A29 ILE 76 HG13 -0.17 0.09 0.09 -0.04 1.21 1.17 1de1A29 ILE 76 HG23 -0.20 -0.00 -0.15 -0.04 0.93 0.54 1de1A29 ILE 76 HD13 -0.27 -0.02 -0.29 -0.04 0.88 0.26 1de1A29 GLY 77 H -0.49 0.17 0.17 -0.55 8.43 7.74 1de1A29 GLY 77 HA2 -0.53 0.03 0.29 -0.51 4.01 3.30 1de1A29 GLY 77 HA3 -0.29 0.17 0.91 -0.51 4.01 4.29 1de1A29 GLY 78 H -0.15 0.07 0.10 -0.55 8.43 7.91 1de1A29 GLY 78 HA2 -0.12 0.41 0.69 -0.51 4.01 4.48 1de1A29 GLY 78 HA3 -0.08 -0.05 0.41 -0.51 4.01 3.78 1de1A29 PHE 79 H 0.05 0.15 0.14 -0.55 8.34 8.12 1de1A29 PHE 79 HA -0.07 0.21 0.52 -0.75 4.62 4.52 1de1A29 PHE 79 HB2 0.01 0.02 0.16 -0.04 3.15 3.30 1de1A29 PHE 79 HB3 0.01 -0.07 0.18 -0.04 3.06 3.13 1de1A29 PHE 79 HD2 0.13 -0.06 -0.11 -0.04 7.28 7.20 1de1A29 PHE 79 HE2 0.03 -0.03 -0.30 -0.04 7.38 7.04 1de1A29 PHE 79 HZ 0.00 0.11 -0.10 -0.04 7.32 7.29 1de1A29 ASP 80 H 0.11 0.13 0.09 -0.55 8.40 8.18 1de1A29 ASP 80 HA 0.09 0.11 0.33 -0.75 4.63 4.40 1de1A29 ASP 80 HB2 -0.01 0.01 0.13 -0.04 2.71 2.79 1de1A29 ASP 80 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 1de1A29 GLN 81 H -0.01 -0.08 -0.54 -0.55 8.47 7.29 1de1A29 GLN 81 HA -0.03 0.12 0.35 -0.75 4.36 4.04 1de1A29 GLN 81 HB2 -0.09 -0.25 0.04 -0.04 2.15 1.81 1de1A29 GLN 81 HB3 -0.13 0.14 -0.17 -0.04 2.02 1.82 1de1A29 GLN 81 HG2 -0.14 0.43 0.16 -0.04 2.40 2.81 1de1A29 GLN 81 HG3 -0.07 0.01 0.08 -0.04 2.39 2.37 1de1A29 GLN 81 HE21 -0.21 0.10 0.06 -0.04 6.97 6.88 1de1A29 GLN 81 HE22 -0.11 -0.01 0.01 -0.04 7.69 7.54 1de1A29 LEU 82 H -0.06 0.21 -0.50 -0.55 8.37 7.48 1de1A29 LEU 82 HA -0.17 0.08 0.41 -0.75 4.35 3.91 1de1A29 LEU 82 HB2 -0.27 0.26 0.05 -0.04 1.64 1.64 1de1A29 LEU 82 HB3 -0.24 -0.04 0.12 -0.04 1.64 1.45 1de1A29 LEU 82 HG -0.72 -0.02 -0.03 -0.04 1.64 0.83 1de1A29 LEU 82 HD13 -0.51 -0.01 -0.10 -0.04 0.93 0.27 1de1A29 LEU 82 HD23 -0.50 -0.01 -0.17 -0.04 0.89 0.17 1de1A29 ARG 83 H 0.11 0.79 -0.02 -0.55 8.46 8.79 1de1A29 ARG 83 HA 0.24 0.03 0.31 -0.75 4.34 4.16 1de1A29 ARG 83 HB2 0.21 -0.01 0.04 -0.04 1.90 2.10 1de1A29 ARG 83 HB3 0.11 0.04 -0.07 -0.04 1.80 1.84 1de1A29 ARG 83 HG2 0.20 0.03 0.04 -0.04 1.67 1.90 1de1A29 ARG 83 HG3 0.39 -0.04 -0.03 -0.04 1.67 1.95 1de1A29 ARG 83 HD2 0.05 -0.06 -0.04 -0.04 3.22 3.14 1de1A29 ARG 83 HD3 0.07 0.02 -0.03 -0.04 3.22 3.25 1de1A29 GLU 84 H 0.04 0.27 -0.73 -0.55 8.60 7.64 1de1A29 GLU 84 HA 0.04 0.00 0.39 -0.75 4.29 3.96 1de1A29 GLU 84 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1de1A29 GLU 84 HB3 0.00 0.15 0.01 -0.04 1.99 2.10 1de1A29 GLU 84 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1de1A29 GLU 84 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1de1A29 TYR 85 H 0.04 0.21 -0.22 -0.55 8.29 7.77 1de1A29 TYR 85 HA -0.07 -0.00 0.38 -0.75 4.56 4.11 1de1A29 TYR 85 HB2 -0.18 -0.02 0.15 -0.04 3.06 2.97 1de1A29 TYR 85 HB3 -0.43 0.07 0.12 -0.04 2.98 2.70 1de1A29 TYR 85 HD2 -0.17 0.05 -0.17 -0.04 7.15 6.83 1de1A29 TYR 85 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.81 1de1A29 PHE 86 H 0.08 0.29 -0.41 -0.55 8.34 7.75 1de1A29 PHE 86 HA 0.14 0.07 0.57 -0.75 4.62 4.65 1de1A29 PHE 86 HB2 0.03 -0.09 0.11 -0.04 3.15 3.16 1de1A29 PHE 86 HB3 0.03 0.09 -0.04 -0.04 3.06 3.10 1de1A29 PHE 86 HD2 0.01 0.00 -0.11 -0.04 7.28 7.14 1de1A29 PHE 86 HE2 -0.19 -0.04 -0.13 -0.04 7.38 6.98 1de1A29 PHE 86 HZ -0.90 -0.05 -0.11 -0.04 7.32 6.21 1de1A29 LYS 87 H 0.22 0.42 0.11 -0.55 8.42 8.62 1de1A29 LYS 87 HA 0.08 -0.04 0.20 -0.75 4.32 3.81 1de1A29 LYS 87 HB2 0.06 0.25 -0.52 -0.04 1.87 1.62 1de1A29 LYS 87 HB3 0.04 -0.09 0.09 -0.04 1.79 1.79 1de1A29 LYS 87 HG2 0.05 0.02 0.04 -0.04 1.46 1.53 1de1A29 LYS 87 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 1de1A29 LYS 87 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 1de1A29 LYS 87 HD3 0.03 -0.03 0.03 -0.04 1.68 1.66 1de1A29 LYS 87 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.90 1de1A29 LYS 87 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95