============================================================================= 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 -9.951 -0.485 0.568 -99.200 -91.000 TYR 5 0.840 0.799 4.259 -3.860 -99.200 -91.000 TYR 7 0.840 9.048 -2.176 -2.000 -99.200 -91.000 HIS 12 0.900 11.859 -4.696 -1.067 -99.200 -91.000 TYR 16 0.840 3.084 -7.529 8.865 -99.200 -91.000 PHE 31 1.000 -6.425 -6.247 -3.492 -99.200 -91.000 PHE 33 1.000 1.220 -4.860 -4.356 -99.200 -91.000 PHE 43 1.000 12.519 2.449 -2.697 -99.200 -91.000 PHE 69 1.000 -2.029 6.748 -0.516 -99.200 -91.000 HIS 75 0.900 -1.415 6.907 4.119 -99.200 -91.000 PHE 79 1.000 -3.257 -6.730 7.601 -99.200 -91.000 TYR 85 0.840 -11.150 3.101 4.671 -99.200 -91.000 PHE 86 1.000 -11.180 -3.133 4.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de1A14 MET 1 HA 0.10 0.16 -0.15 -0.75 4.52 3.88 1de1A14 MET 1 HB2 -0.00 -0.03 -0.06 -0.04 2.15 2.02 1de1A14 MET 1 HB3 -0.02 0.02 0.05 -0.04 2.03 2.04 1de1A14 MET 1 HG2 0.01 -0.01 -0.19 -0.04 2.63 2.40 1de1A14 MET 1 HG3 0.09 -0.05 -0.31 -0.04 2.56 2.25 1de1A14 MET 1 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.97 1de1A14 PHE 2 H 0.39 0.33 0.35 -0.55 8.34 8.85 1de1A14 PHE 2 HA -0.02 0.23 0.61 -0.75 4.62 4.69 1de1A14 PHE 2 HB2 0.07 -0.06 0.07 -0.04 3.15 3.19 1de1A14 PHE 2 HB3 -0.09 -0.08 -0.03 -0.04 3.06 2.83 1de1A14 PHE 2 HD2 -0.08 0.04 -0.06 -0.04 7.28 7.14 1de1A14 PHE 2 HE2 -0.38 0.01 -0.06 -0.04 7.38 6.90 1de1A14 PHE 2 HZ -0.10 0.05 -0.07 -0.04 7.32 7.16 1de1A14 LYS 3 H 0.09 0.49 0.30 -0.55 8.42 8.74 1de1A14 LYS 3 HA 0.03 0.35 1.04 -0.75 4.32 5.00 1de1A14 LYS 3 HB2 -0.03 0.04 0.12 -0.04 1.87 1.95 1de1A14 LYS 3 HB3 -0.32 -0.06 -0.09 -0.04 1.79 1.28 1de1A14 LYS 3 HG2 -0.07 -0.07 -0.09 -0.04 1.46 1.19 1de1A14 LYS 3 HG3 -0.02 0.04 -0.08 -0.04 1.46 1.37 1de1A14 LYS 3 HD2 -0.01 0.15 -0.27 -0.04 1.69 1.52 1de1A14 LYS 3 HD3 -0.02 0.07 -0.15 -0.04 1.68 1.53 1de1A14 LYS 3 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.79 1de1A14 LYS 3 HE3 -0.02 -0.11 -0.08 -0.04 2.99 2.74 1de1A14 VAL 4 H -0.02 0.51 0.26 -0.55 8.24 8.44 1de1A14 VAL 4 HA -0.11 0.42 1.08 -0.75 4.13 4.77 1de1A14 VAL 4 HB 0.18 -0.07 0.05 -0.04 2.12 2.24 1de1A14 VAL 4 HG13 0.06 -0.04 -0.31 -0.04 0.97 0.63 1de1A14 VAL 4 HG23 0.01 -0.00 -0.29 -0.04 0.95 0.63 1de1A14 TYR 5 H -0.04 0.97 0.32 -0.55 8.29 8.98 1de1A14 TYR 5 HA -0.28 0.27 1.01 -0.75 4.56 4.81 1de1A14 TYR 5 HB2 0.03 -0.04 0.27 -0.04 3.06 3.28 1de1A14 TYR 5 HB3 -0.12 -0.03 0.07 -0.04 2.98 2.86 1de1A14 TYR 5 HD2 0.05 0.03 -0.10 -0.04 7.15 7.09 1de1A14 TYR 5 HE2 -0.49 0.00 -0.13 -0.04 6.85 6.20 1de1A14 GLY 6 H -0.42 0.56 0.18 -0.55 8.43 8.20 1de1A14 GLY 6 HA2 -0.11 0.12 0.61 -0.51 4.01 4.12 1de1A14 GLY 6 HA3 0.12 -0.02 0.35 -0.51 4.01 3.96 1de1A14 TYR 7 H 0.47 0.20 0.10 -0.55 8.29 8.51 1de1A14 TYR 7 HA 0.12 0.10 0.90 -0.75 4.56 4.93 1de1A14 TYR 7 HB2 0.16 0.16 -0.20 -0.04 3.06 3.15 1de1A14 TYR 7 HB3 0.16 -0.07 -0.08 -0.04 2.98 2.95 1de1A14 TYR 7 HD2 -0.08 -0.07 -0.14 -0.04 7.15 6.82 1de1A14 TYR 7 HE2 -0.35 0.02 -0.11 -0.04 6.85 6.37 1de1A14 ASP 8 H 0.28 0.03 0.08 -0.55 8.40 8.25 1de1A14 ASP 8 HA 0.13 0.18 0.61 -0.75 4.63 4.79 1de1A14 ASP 8 HB2 0.18 -0.02 0.19 -0.04 2.71 3.01 1de1A14 ASP 8 HB3 0.11 -0.13 0.16 -0.04 2.70 2.80 1de1A14 SER 9 H 0.15 -0.20 0.17 -0.55 8.46 8.02 1de1A14 SER 9 HA 0.11 0.20 0.27 -0.75 4.49 4.31 1de1A14 SER 9 HB2 0.05 -0.09 -0.32 -0.04 3.95 3.55 1de1A14 SER 9 HB3 0.04 0.01 -0.08 -0.04 3.93 3.86 1de1A14 ASN 10 H 0.09 0.01 0.14 -0.55 8.53 8.22 1de1A14 ASN 10 HA 0.05 0.16 0.40 -0.75 4.76 4.62 1de1A14 ASN 10 HB2 0.07 -0.11 0.16 -0.04 2.88 2.96 1de1A14 ASN 10 HB3 0.05 0.09 0.01 -0.04 2.79 2.90 1de1A14 ASN 10 HD21 0.06 -0.04 0.06 -0.04 7.03 7.06 1de1A14 ASN 10 HD22 0.04 0.06 0.01 -0.04 7.74 7.81 1de1A14 ILE 11 H 0.13 -0.10 -0.01 -0.55 8.25 7.71 1de1A14 ILE 11 HA 0.10 0.19 0.66 -0.75 4.18 4.37 1de1A14 ILE 11 HB 0.22 0.02 -0.15 -0.04 1.89 1.94 1de1A14 ILE 11 HG12 0.13 -0.17 0.08 -0.04 1.49 1.48 1de1A14 ILE 11 HG13 0.11 0.21 -0.07 -0.04 1.21 1.42 1de1A14 ILE 11 HG23 0.12 0.01 -0.15 -0.04 0.93 0.87 1de1A14 ILE 11 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.79 1de1A14 HIS 12 H 0.24 -0.13 -0.14 -0.55 8.41 7.84 1de1A14 HIS 12 HA 0.05 0.22 0.73 -0.75 4.63 4.87 1de1A14 HIS 12 HB2 0.25 0.03 -0.29 -0.04 3.26 3.22 1de1A14 HIS 12 HB3 0.35 -0.14 -0.09 -0.04 3.20 3.28 1de1A14 HIS 12 HD2 0.02 0.06 -0.05 -0.04 6.97 6.96 1de1A14 HIS 12 HE1 -0.34 -0.04 -0.03 -0.04 7.75 7.30 1de1A14 LYS 13 H -0.33 0.14 0.04 -0.55 8.42 7.72 1de1A14 LYS 13 HA 0.07 0.17 0.50 -0.75 4.32 4.30 1de1A14 LYS 13 HB2 -0.10 0.05 0.08 -0.04 1.87 1.85 1de1A14 LYS 13 HB3 -0.03 -0.03 -0.04 -0.04 1.79 1.64 1de1A14 LYS 13 HG2 0.02 -0.07 0.08 -0.04 1.46 1.45 1de1A14 LYS 13 HG3 -0.00 0.11 0.00 -0.04 1.46 1.53 1de1A14 LYS 13 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 1de1A14 LYS 13 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1de1A14 LYS 13 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1de1A14 LYS 13 HE3 0.03 -0.17 -0.05 -0.04 2.99 2.76 1de1A14 CYS 14 H 0.07 0.19 0.02 -0.55 8.50 8.23 1de1A14 CYS 14 HA 0.12 -0.01 0.42 -0.75 4.58 4.36 1de1A14 CYS 14 HB2 0.19 -0.22 0.07 -0.04 2.97 2.96 1de1A14 CYS 14 HB3 0.22 0.29 0.13 -0.04 2.97 3.57 1de1A14 VAL 15 H 0.12 0.20 0.19 -0.55 8.24 8.20 1de1A14 VAL 15 HA 0.07 0.23 0.76 -0.75 4.13 4.43 1de1A14 VAL 15 HB 0.09 0.07 0.07 -0.04 2.12 2.30 1de1A14 VAL 15 HG13 0.05 0.01 0.02 -0.04 0.97 1.01 1de1A14 VAL 15 HG23 0.17 0.01 0.08 -0.04 0.95 1.17 1de1A14 TYR 16 H 0.27 0.08 0.12 -0.55 8.29 8.20 1de1A14 TYR 16 HA 0.09 0.17 0.64 -0.75 4.56 4.71 1de1A14 TYR 16 HB2 0.07 -0.00 0.18 -0.04 3.06 3.27 1de1A14 TYR 16 HB3 0.12 0.08 0.06 -0.04 2.98 3.19 1de1A14 TYR 16 HD2 0.10 -0.05 0.02 -0.04 7.15 7.17 1de1A14 TYR 16 HE2 -0.03 -0.01 0.03 -0.04 6.85 6.80 1de1A14 CYS 17 H 0.17 0.02 -0.39 -0.55 8.50 7.75 1de1A14 CYS 17 HA 0.16 0.12 0.47 -0.75 4.58 4.58 1de1A14 CYS 17 HB2 0.21 0.04 0.04 -0.04 2.97 3.22 1de1A14 CYS 17 HB3 0.22 -0.07 0.06 -0.04 2.97 3.14 1de1A14 ASP 18 H 0.04 0.18 -0.23 -0.55 8.40 7.85 1de1A14 ASP 18 HA -0.05 0.11 0.42 -0.75 4.63 4.35 1de1A14 ASP 18 HB2 0.00 0.08 0.14 -0.04 2.71 2.90 1de1A14 ASP 18 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.70 1de1A14 ASN 19 H 0.01 0.17 -0.32 -0.55 8.53 7.85 1de1A14 ASN 19 HA 0.00 0.09 0.36 -0.75 4.76 4.46 1de1A14 ASN 19 HB2 -0.05 0.03 0.13 -0.04 2.88 2.95 1de1A14 ASN 19 HB3 -0.06 0.01 0.02 -0.04 2.79 2.73 1de1A14 ASN 19 HD21 -0.64 -0.06 0.03 -0.04 7.03 6.33 1de1A14 ASN 19 HD22 -0.18 -0.01 -0.01 -0.04 7.74 7.50 1de1A14 ALA 20 H 0.06 0.38 -0.27 -0.55 8.40 8.03 1de1A14 ALA 20 HA -0.59 0.04 0.43 -0.75 4.34 3.46 1de1A14 ALA 20 HB3 -0.31 0.05 0.05 -0.04 1.41 1.15 1de1A14 LYS 21 H -0.10 0.38 -0.31 -0.55 8.42 7.82 1de1A14 LYS 21 HA -0.37 0.00 0.29 -0.75 4.32 3.49 1de1A14 LYS 21 HB2 -0.06 0.21 0.17 -0.04 1.87 2.15 1de1A14 LYS 21 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.74 1de1A14 LYS 21 HG2 -0.12 0.06 0.05 -0.04 1.46 1.41 1de1A14 LYS 21 HG3 -0.18 -0.05 -0.03 -0.04 1.46 1.16 1de1A14 LYS 21 HD2 0.22 0.00 -0.02 -0.04 1.69 1.85 1de1A14 LYS 21 HD3 -0.15 -0.06 -0.06 -0.04 1.68 1.37 1de1A14 LYS 21 HE2 0.02 0.03 -0.03 -0.04 2.99 2.98 1de1A14 LYS 21 HE3 0.25 0.01 -0.03 -0.04 2.99 3.18 1de1A14 ARG 22 H -0.06 0.37 -0.51 -0.55 8.46 7.72 1de1A14 ARG 22 HA -0.01 0.04 0.47 -0.75 4.34 4.09 1de1A14 ARG 22 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 1de1A14 ARG 22 HB3 -0.00 0.18 0.09 -0.04 1.80 2.02 1de1A14 ARG 22 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.51 1de1A14 ARG 22 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1de1A14 ARG 22 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1de1A14 ARG 22 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1de1A14 LEU 23 H -0.12 0.28 -0.25 -0.55 8.37 7.73 1de1A14 LEU 23 HA -0.05 0.02 0.36 -0.75 4.35 3.92 1de1A14 LEU 23 HB2 -0.30 -0.05 0.21 -0.04 1.64 1.46 1de1A14 LEU 23 HB3 -0.40 0.05 0.15 -0.04 1.64 1.40 1de1A14 LEU 23 HG 0.20 -0.04 0.00 -0.04 1.64 1.76 1de1A14 LEU 23 HD13 -0.49 -0.02 -0.06 -0.04 0.93 0.32 1de1A14 LEU 23 HD23 -0.17 0.01 -0.17 -0.04 0.89 0.52 1de1A14 LEU 24 H -0.32 0.41 -0.13 -0.55 8.37 7.78 1de1A14 LEU 24 HA -0.31 0.06 0.37 -0.75 4.35 3.72 1de1A14 LEU 24 HB2 -0.39 0.06 0.01 -0.04 1.64 1.28 1de1A14 LEU 24 HB3 -0.02 0.10 -0.06 -0.04 1.64 1.62 1de1A14 LEU 24 HG -0.70 0.07 -0.05 -0.04 1.64 0.92 1de1A14 LEU 24 HD13 -0.57 -0.00 -0.14 -0.04 0.93 0.18 1de1A14 LEU 24 HD23 -0.32 -0.00 -0.10 -0.04 0.89 0.43 1de1A14 THR 25 H -0.03 0.34 -0.19 -0.55 8.28 7.86 1de1A14 THR 25 HA 0.11 0.05 0.38 -0.75 4.39 4.17 1de1A14 THR 25 HB 0.02 0.05 0.12 -0.04 4.32 4.48 1de1A14 THR 25 HG23 0.05 -0.02 0.01 -0.04 1.22 1.21 1de1A14 VAL 26 H -0.07 0.51 -0.42 -0.55 8.24 7.71 1de1A14 VAL 26 HA -0.04 0.02 0.53 -0.75 4.13 3.89 1de1A14 VAL 26 HB -0.08 0.13 0.13 -0.04 2.12 2.26 1de1A14 VAL 26 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 1de1A14 VAL 26 HG23 -0.03 -0.07 -0.02 -0.04 0.95 0.79 1de1A14 LYS 27 H -0.18 0.33 -0.20 -0.55 8.42 7.81 1de1A14 LYS 27 HA -0.21 0.04 0.52 -0.75 4.32 3.92 1de1A14 LYS 27 HB2 -0.65 0.11 0.15 -0.04 1.87 1.44 1de1A14 LYS 27 HB3 -0.53 -0.02 -0.03 -0.04 1.79 1.16 1de1A14 LYS 27 HG2 -1.59 -0.03 -0.02 -0.04 1.46 -0.22 1de1A14 LYS 27 HG3 -0.40 0.02 0.07 -0.04 1.46 1.11 1de1A14 LYS 27 HD2 -0.51 0.10 -0.04 -0.04 1.69 1.19 1de1A14 LYS 27 HD3 -1.07 -0.09 -0.06 -0.04 1.68 0.42 1de1A14 LYS 27 HE2 -0.17 0.04 -0.06 -0.04 2.99 2.76 1de1A14 LYS 27 HE3 -0.09 -0.08 -0.05 -0.04 2.99 2.72 1de1A14 LYS 28 H -0.05 0.23 -0.52 -0.55 8.42 7.52 1de1A14 LYS 28 HA 0.01 0.02 0.24 -0.75 4.32 3.84 1de1A14 LYS 28 HB2 0.00 0.18 0.32 -0.04 1.87 2.33 1de1A14 LYS 28 HB3 0.01 -0.11 0.16 -0.04 1.79 1.81 1de1A14 LYS 28 HG2 -0.04 0.07 -0.69 -0.04 1.46 0.77 1de1A14 LYS 28 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.23 1de1A14 LYS 28 HD2 -0.01 0.16 -0.06 -0.04 1.69 1.74 1de1A14 LYS 28 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1de1A14 LYS 28 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1de1A14 LYS 28 HE3 0.00 -0.04 0.02 -0.04 2.99 2.92 1de1A14 GLN 29 H 0.05 0.36 -0.04 -0.55 8.47 8.31 1de1A14 GLN 29 HA 0.15 0.21 0.90 -0.75 4.36 4.86 1de1A14 GLN 29 HB2 0.17 -0.05 -0.13 -0.04 2.15 2.10 1de1A14 GLN 29 HB3 0.51 0.01 -0.10 -0.04 2.02 2.40 1de1A14 GLN 29 HG2 0.56 -0.06 -0.06 -0.04 2.40 2.80 1de1A14 GLN 29 HG3 0.28 0.02 0.05 -0.04 2.39 2.71 1de1A14 GLN 29 HE21 0.08 0.02 -0.08 -0.04 6.97 6.95 1de1A14 GLN 29 HE22 0.12 -0.08 -0.17 -0.04 7.69 7.52 1de1A14 PRO 30 HA 0.09 0.04 0.50 -0.51 4.44 4.57 1de1A14 PRO 30 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 1de1A14 PRO 30 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 1de1A14 PRO 30 HG2 0.07 0.18 0.07 -0.04 2.03 2.31 1de1A14 PRO 30 HG3 0.05 0.02 0.07 -0.04 2.03 2.12 1de1A14 PRO 30 HD2 0.16 0.12 0.23 -0.04 3.68 4.14 1de1A14 PRO 30 HD3 0.10 0.16 0.17 -0.04 3.65 4.03 1de1A14 PHE 31 H -0.20 0.24 0.24 -0.55 8.34 8.06 1de1A14 PHE 31 HA 0.11 0.00 0.57 -0.75 4.62 4.55 1de1A14 PHE 31 HB2 0.19 0.15 0.12 -0.04 3.15 3.57 1de1A14 PHE 31 HB3 0.28 0.10 -0.24 -0.04 3.06 3.16 1de1A14 PHE 31 HD2 0.12 0.11 -0.31 -0.04 7.28 7.16 1de1A14 PHE 31 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.28 1de1A14 PHE 31 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.25 1de1A14 GLU 32 H 0.30 1.01 0.26 -0.55 8.60 9.62 1de1A14 GLU 32 HA -0.00 0.08 0.92 -0.75 4.29 4.53 1de1A14 GLU 32 HB2 0.02 0.01 -0.18 -0.04 2.09 1.90 1de1A14 GLU 32 HB3 0.05 -0.00 0.01 -0.04 1.99 2.00 1de1A14 GLU 32 HG2 0.05 0.09 0.00 -0.04 2.34 2.44 1de1A14 GLU 32 HG3 -0.00 -0.00 0.09 -0.04 2.34 2.38 1de1A14 PHE 33 H 0.24 0.13 0.14 -0.55 8.34 8.30 1de1A14 PHE 33 HA 0.13 0.11 0.74 -0.75 4.62 4.85 1de1A14 PHE 33 HB2 0.20 0.03 0.03 -0.04 3.15 3.37 1de1A14 PHE 33 HB3 0.08 -0.01 -0.02 -0.04 3.06 3.06 1de1A14 PHE 33 HD2 0.09 -0.00 -0.17 -0.04 7.28 7.15 1de1A14 PHE 33 HE2 0.05 -0.08 -0.37 -0.04 7.38 6.94 1de1A14 PHE 33 HZ 0.08 -0.02 -0.17 -0.04 7.32 7.17 1de1A14 ILE 34 H -0.99 0.33 0.19 -0.55 8.25 7.22 1de1A14 ILE 34 HA -0.06 0.07 0.72 -0.75 4.18 4.16 1de1A14 ILE 34 HB 0.07 0.02 0.07 -0.04 1.89 2.01 1de1A14 ILE 34 HG12 0.02 0.09 -0.22 -0.04 1.49 1.33 1de1A14 ILE 34 HG13 -0.04 -0.07 -0.75 -0.04 1.21 0.32 1de1A14 ILE 34 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1de1A14 ILE 34 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.77 1de1A14 ASN 35 H -0.04 0.19 0.06 -0.55 8.53 8.20 1de1A14 ASN 35 HA -0.20 0.27 0.67 -0.75 4.76 4.75 1de1A14 ASN 35 HB2 0.03 -0.01 0.05 -0.04 2.88 2.90 1de1A14 ASN 35 HB3 0.14 -0.02 0.03 -0.04 2.79 2.90 1de1A14 ASN 35 HD21 0.09 0.00 0.05 -0.04 7.03 7.14 1de1A14 ASN 35 HD22 0.04 0.06 0.06 -0.04 7.74 7.86 1de1A14 ILE 36 H -0.42 0.61 0.26 -0.55 8.25 8.15 1de1A14 ILE 36 HA -0.17 0.08 0.62 -0.75 4.18 3.95 1de1A14 ILE 36 HB -0.26 -0.08 0.17 -0.04 1.89 1.68 1de1A14 ILE 36 HG12 -0.54 0.09 0.05 -0.04 1.49 1.05 1de1A14 ILE 36 HG13 -0.94 -0.00 0.03 -0.04 1.21 0.26 1de1A14 ILE 36 HG23 -0.32 0.01 -0.10 -0.04 0.93 0.48 1de1A14 ILE 36 HD13 -0.42 -0.00 -0.07 -0.04 0.88 0.34 1de1A14 MET 37 H -0.07 0.51 -0.50 -0.55 8.47 7.87 1de1A14 MET 37 HA 0.13 0.05 0.44 -0.75 4.52 4.38 1de1A14 MET 37 HB2 0.09 0.19 -0.28 -0.04 2.15 2.11 1de1A14 MET 37 HB3 0.13 -0.12 -0.12 -0.04 2.03 1.88 1de1A14 MET 37 HG2 0.19 -0.01 -0.48 -0.04 2.63 2.29 1de1A14 MET 37 HG3 0.42 0.03 -0.29 -0.04 2.56 2.67 1de1A14 MET 37 HE3 0.57 0.01 -0.14 -0.04 2.10 2.50 1de1A14 PRO 38 HA 0.04 0.08 0.46 -0.51 4.44 4.51 1de1A14 PRO 38 HB2 0.02 0.05 0.02 -0.04 2.28 2.34 1de1A14 PRO 38 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1de1A14 PRO 38 HG2 0.03 0.13 0.05 -0.04 2.03 2.19 1de1A14 PRO 38 HG3 0.01 -0.03 0.05 -0.04 2.03 2.02 1de1A14 PRO 38 HD2 0.07 0.33 0.05 -0.04 3.68 4.09 1de1A14 PRO 38 HD3 0.02 -0.01 0.10 -0.04 3.65 3.72 1de1A14 GLU 39 H 0.08 0.28 -0.24 -0.55 8.60 8.17 1de1A14 GLU 39 HA 0.06 0.18 0.72 -0.75 4.29 4.49 1de1A14 GLU 39 HB2 0.03 0.08 -0.19 -0.04 2.09 1.98 1de1A14 GLU 39 HB3 0.04 -0.07 0.05 -0.04 1.99 1.97 1de1A14 GLU 39 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1de1A14 GLU 39 HG3 0.04 -0.11 0.10 -0.04 2.34 2.33 1de1A14 LYS 40 H 0.07 0.21 0.09 -0.55 8.42 8.24 1de1A14 LYS 40 HA 0.16 0.08 0.25 -0.75 4.32 4.06 1de1A14 LYS 40 HB2 0.08 0.09 0.15 -0.04 1.87 2.16 1de1A14 LYS 40 HB3 0.08 0.00 0.16 -0.04 1.79 1.99 1de1A14 LYS 40 HG2 0.05 -0.05 0.05 -0.04 1.46 1.46 1de1A14 LYS 40 HG3 0.05 0.04 -0.29 -0.04 1.46 1.21 1de1A14 LYS 40 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1de1A14 LYS 40 HD3 0.04 0.06 0.04 -0.04 1.68 1.78 1de1A14 LYS 40 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 1de1A14 LYS 40 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1de1A14 GLY 41 H 0.05 -0.14 -0.99 -0.55 8.43 6.80 1de1A14 GLY 41 HA2 0.01 0.11 0.50 -0.51 4.01 4.13 1de1A14 GLY 41 HA3 0.01 -0.03 0.23 -0.51 4.01 3.71 1de1A14 VAL 42 H 0.02 0.14 0.04 -0.55 8.24 7.89 1de1A14 VAL 42 HA -0.27 0.13 0.72 -0.75 4.13 3.95 1de1A14 VAL 42 HB -0.06 -0.04 0.02 -0.04 2.12 2.00 1de1A14 VAL 42 HG13 -0.21 0.03 0.02 -0.04 0.97 0.76 1de1A14 VAL 42 HG23 -0.09 -0.01 -0.28 -0.04 0.95 0.52 1de1A14 PHE 43 H -0.69 0.12 0.11 -0.55 8.34 7.32 1de1A14 PHE 43 HA -0.00 0.08 0.46 -0.75 4.62 4.40 1de1A14 PHE 43 HB2 -0.03 -0.07 -0.11 -0.04 3.15 2.89 1de1A14 PHE 43 HB3 -0.07 0.24 0.17 -0.04 3.06 3.36 1de1A14 PHE 43 HD2 0.06 -0.01 -0.03 -0.04 7.28 7.26 1de1A14 PHE 43 HE2 0.09 0.02 -0.03 -0.04 7.38 7.42 1de1A14 PHE 43 HZ 0.06 0.01 -0.01 -0.04 7.32 7.34 1de1A14 ASP 44 H 0.07 0.20 -0.23 -0.55 8.40 7.90 1de1A14 ASP 44 HA 0.01 0.18 0.70 -0.75 4.63 4.77 1de1A14 ASP 44 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 1de1A14 ASP 44 HB3 -0.06 -0.20 0.19 -0.04 2.70 2.59 1de1A14 ASP 45 H -0.00 0.35 0.16 -0.55 8.40 8.36 1de1A14 ASP 45 HA -0.01 0.09 0.29 -0.75 4.63 4.24 1de1A14 ASP 45 HB2 -0.01 0.08 0.11 -0.04 2.71 2.84 1de1A14 ASP 45 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 1de1A14 GLU 46 H -0.04 0.04 -0.39 -0.55 8.60 7.67 1de1A14 GLU 46 HA -0.05 0.15 0.43 -0.75 4.29 4.07 1de1A14 GLU 46 HB2 -0.03 0.02 0.08 -0.04 2.09 2.12 1de1A14 GLU 46 HB3 -0.05 -0.07 0.08 -0.04 1.99 1.91 1de1A14 GLU 46 HG2 -0.04 0.04 -0.12 -0.04 2.34 2.17 1de1A14 GLU 46 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 1de1A14 LYS 47 H -0.09 0.08 -0.07 -0.55 8.42 7.79 1de1A14 LYS 47 HA -0.17 0.12 0.40 -0.75 4.32 3.91 1de1A14 LYS 47 HB2 -0.22 0.02 0.04 -0.04 1.87 1.66 1de1A14 LYS 47 HB3 -0.30 0.06 -0.01 -0.04 1.79 1.51 1de1A14 LYS 47 HG2 -0.09 -0.01 0.00 -0.04 1.46 1.32 1de1A14 LYS 47 HG3 -0.09 -0.06 0.06 -0.04 1.46 1.34 1de1A14 LYS 47 HD2 -0.08 0.04 -0.11 -0.04 1.69 1.50 1de1A14 LYS 47 HD3 -0.08 0.04 -0.07 -0.04 1.68 1.53 1de1A14 LYS 47 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1de1A14 LYS 47 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 1de1A14 ILE 48 H -0.14 0.46 -0.26 -0.55 8.25 7.76 1de1A14 ILE 48 HA -0.26 0.06 0.41 -0.75 4.18 3.63 1de1A14 ILE 48 HB -0.04 -0.01 -0.01 -0.04 1.89 1.79 1de1A14 ILE 48 HG12 -0.06 0.12 -0.08 -0.04 1.49 1.43 1de1A14 ILE 48 HG13 0.07 -0.02 -0.13 -0.04 1.21 1.09 1de1A14 ILE 48 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 1de1A14 ILE 48 HD13 -0.22 -0.00 -0.08 -0.04 0.88 0.54 1de1A14 ALA 49 H -0.09 0.38 -0.42 -0.55 8.40 7.72 1de1A14 ALA 49 HA -0.05 0.00 0.40 -0.75 4.34 3.94 1de1A14 ALA 49 HB3 -0.05 0.05 0.16 -0.04 1.41 1.52 1de1A14 GLU 50 H -0.12 0.39 -0.15 -0.55 8.60 8.18 1de1A14 GLU 50 HA -0.07 0.05 0.39 -0.75 4.29 3.90 1de1A14 GLU 50 HB2 -0.08 -0.01 0.07 -0.04 2.09 2.03 1de1A14 GLU 50 HB3 -0.14 0.08 0.09 -0.04 1.99 1.98 1de1A14 GLU 50 HG2 -0.12 0.02 -0.15 -0.04 2.34 2.06 1de1A14 GLU 50 HG3 -0.11 -0.04 -0.05 -0.04 2.34 2.10 1de1A14 LEU 51 H -0.22 0.28 -0.44 -0.55 8.37 7.45 1de1A14 LEU 51 HA -0.19 0.03 0.34 -0.75 4.35 3.78 1de1A14 LEU 51 HB2 -0.51 0.13 0.14 -0.04 1.64 1.35 1de1A14 LEU 51 HB3 -0.15 0.09 0.13 -0.04 1.64 1.67 1de1A14 LEU 51 HG 0.33 0.00 -0.03 -0.04 1.64 1.91 1de1A14 LEU 51 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 1de1A14 LEU 51 HD23 0.17 -0.01 -0.16 -0.04 0.89 0.85 1de1A14 LEU 52 H -0.07 0.69 -0.06 -0.55 8.37 8.38 1de1A14 LEU 52 HA -0.01 -0.04 0.36 -0.75 4.35 3.90 1de1A14 LEU 52 HB2 -0.03 0.14 0.18 -0.04 1.64 1.88 1de1A14 LEU 52 HB3 -0.01 0.04 0.12 -0.04 1.64 1.74 1de1A14 LEU 52 HG -0.03 0.15 0.04 -0.04 1.64 1.75 1de1A14 LEU 52 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 1de1A14 LEU 52 HD23 -0.00 -0.04 -0.21 -0.04 0.89 0.60 1de1A14 THR 53 H -0.03 0.36 -0.34 -0.55 8.28 7.72 1de1A14 THR 53 HA -0.00 0.01 0.32 -0.75 4.39 3.96 1de1A14 THR 53 HB -0.03 0.11 0.13 -0.04 4.32 4.49 1de1A14 THR 53 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.06 1de1A14 LYS 54 H -0.02 0.60 -0.05 -0.55 8.42 8.39 1de1A14 LYS 54 HA 0.06 -0.00 0.35 -0.75 4.32 3.97 1de1A14 LYS 54 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 1de1A14 LYS 54 HB3 0.22 -0.12 0.06 -0.04 1.79 1.91 1de1A14 LYS 54 HG2 -0.08 0.07 0.10 -0.04 1.46 1.51 1de1A14 LYS 54 HG3 -0.30 -0.10 -0.11 -0.04 1.46 0.91 1de1A14 LYS 54 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 1de1A14 LYS 54 HD3 -0.08 -0.04 -0.04 -0.04 1.68 1.49 1de1A14 LYS 54 HE2 -0.44 -0.04 -0.09 -0.04 2.99 2.38 1de1A14 LYS 54 HE3 0.04 -0.07 -0.06 -0.04 2.99 2.87 1de1A14 LEU 55 H 0.07 0.45 -0.42 -0.55 8.37 7.93 1de1A14 LEU 55 HA 0.03 -0.06 0.46 -0.75 4.35 4.03 1de1A14 LEU 55 HB2 0.01 0.29 0.29 -0.04 1.64 2.19 1de1A14 LEU 55 HB3 -0.02 -0.11 0.06 -0.04 1.64 1.53 1de1A14 LEU 55 HG 0.02 0.08 -0.10 -0.04 1.64 1.60 1de1A14 LEU 55 HD13 -0.08 -0.03 0.01 -0.04 0.93 0.79 1de1A14 LEU 55 HD23 -0.16 -0.04 -0.04 -0.04 0.89 0.61 1de1A14 GLY 56 H 0.02 0.44 0.13 -0.55 8.43 8.48 1de1A14 GLY 56 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 1de1A14 GLY 56 HA3 0.03 0.02 0.54 -0.51 4.01 4.08 1de1A14 ARG 57 H 0.01 0.19 0.26 -0.55 8.46 8.38 1de1A14 ARG 57 HA 0.01 0.20 0.72 -0.75 4.34 4.51 1de1A14 ARG 57 HB2 0.01 0.00 0.02 -0.04 1.90 1.89 1de1A14 ARG 57 HB3 0.01 -0.19 0.19 -0.04 1.80 1.76 1de1A14 ARG 57 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.59 1de1A14 ARG 57 HG3 0.01 0.26 0.05 -0.04 1.67 1.95 1de1A14 ARG 57 HD2 0.01 -0.13 -0.42 -0.04 3.22 2.64 1de1A14 ARG 57 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.05 1de1A14 ASP 58 H 0.00 0.15 0.12 -0.55 8.40 8.12 1de1A14 ASP 58 HA -0.00 0.21 0.72 -0.75 4.63 4.81 1de1A14 ASP 58 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 1de1A14 ASP 58 HB3 -0.00 -0.01 0.19 -0.04 2.70 2.84 1de1A14 THR 59 H 0.00 0.09 -0.36 -0.55 8.28 7.46 1de1A14 THR 59 HA 0.01 0.22 0.91 -0.75 4.39 4.78 1de1A14 THR 59 HB 0.01 0.03 -0.08 -0.04 4.32 4.24 1de1A14 THR 59 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1de1A14 GLN 60 H 0.02 0.19 0.07 -0.55 8.47 8.20 1de1A14 GLN 60 HA 0.01 0.22 0.91 -0.75 4.36 4.75 1de1A14 GLN 60 HB2 0.03 -0.05 0.02 -0.04 2.15 2.11 1de1A14 GLN 60 HB3 0.02 0.09 -0.05 -0.04 2.02 2.04 1de1A14 GLN 60 HG2 0.03 0.04 0.05 -0.04 2.40 2.48 1de1A14 GLN 60 HG3 0.03 -0.03 0.23 -0.04 2.39 2.57 1de1A14 GLN 60 HE21 0.06 0.01 -0.00 -0.04 6.97 7.00 1de1A14 GLN 60 HE22 0.12 0.01 -0.01 -0.04 7.69 7.77 1de1A14 ILE 61 H 0.01 0.28 -0.02 -0.55 8.25 7.98 1de1A14 ILE 61 HA 0.02 0.10 0.53 -0.75 4.18 4.07 1de1A14 ILE 61 HB 0.01 0.05 0.06 -0.04 1.89 1.97 1de1A14 ILE 61 HG12 0.01 0.05 0.05 -0.04 1.49 1.56 1de1A14 ILE 61 HG13 0.02 -0.06 0.13 -0.04 1.21 1.25 1de1A14 ILE 61 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 1de1A14 ILE 61 HD13 0.02 0.02 0.02 -0.04 0.88 0.89 1de1A14 GLY 62 H 0.02 0.39 0.22 -0.55 8.43 8.51 1de1A14 GLY 62 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 1de1A14 GLY 62 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 1de1A14 LEU 63 H 0.02 -0.05 -0.73 -0.55 8.37 7.07 1de1A14 LEU 63 HA 0.03 0.05 0.30 -0.75 4.35 3.98 1de1A14 LEU 63 HB2 0.02 -0.11 -0.04 -0.04 1.64 1.47 1de1A14 LEU 63 HB3 0.03 0.05 -0.15 -0.04 1.64 1.53 1de1A14 LEU 63 HG -0.00 0.02 -0.02 -0.04 1.64 1.60 1de1A14 LEU 63 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1de1A14 LEU 63 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.75 1de1A14 THR 64 H 0.04 0.13 0.18 -0.55 8.28 8.08 1de1A14 THR 64 HA 0.03 0.19 0.89 -0.75 4.39 4.74 1de1A14 THR 64 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 1de1A14 THR 64 HG23 0.01 0.04 -0.19 -0.04 1.22 1.05 1de1A14 MET 65 H 0.05 0.16 0.16 -0.55 8.47 8.30 1de1A14 MET 65 HA 0.09 0.18 0.88 -0.75 4.52 4.92 1de1A14 MET 65 HB2 0.20 -0.02 0.09 -0.04 2.15 2.37 1de1A14 MET 65 HB3 0.23 -0.08 0.17 -0.04 2.03 2.31 1de1A14 MET 65 HG2 -0.04 -0.05 -0.06 -0.04 2.63 2.44 1de1A14 MET 65 HG3 0.05 0.12 -0.01 -0.04 2.56 2.68 1de1A14 MET 65 HE3 0.02 0.08 -0.49 -0.04 2.10 1.67 1de1A14 PRO 66 HA 0.11 0.35 0.53 -0.51 4.44 4.92 1de1A14 PRO 66 HB2 0.12 0.08 -0.21 -0.04 2.28 2.23 1de1A14 PRO 66 HB3 0.19 -0.05 -0.18 -0.04 2.02 1.94 1de1A14 PRO 66 HG2 0.18 0.08 0.01 -0.04 2.03 2.26 1de1A14 PRO 66 HG3 0.25 -0.06 0.01 -0.04 2.03 2.20 1de1A14 PRO 66 HD2 0.16 0.05 0.16 -0.04 3.68 4.01 1de1A14 PRO 66 HD3 0.20 0.05 0.40 -0.04 3.65 4.26 1de1A14 GLN 67 H 0.11 0.58 0.36 -0.55 8.47 8.98 1de1A14 GLN 67 HA 0.06 0.15 0.84 -0.75 4.36 4.65 1de1A14 GLN 67 HB2 0.28 -0.04 0.21 -0.04 2.15 2.56 1de1A14 GLN 67 HB3 0.22 0.07 0.05 -0.04 2.02 2.32 1de1A14 GLN 67 HG2 0.11 0.09 -0.01 -0.04 2.40 2.55 1de1A14 GLN 67 HG3 0.12 -0.01 0.05 -0.04 2.39 2.51 1de1A14 GLN 67 HE21 0.13 -0.02 -0.04 -0.04 6.97 7.00 1de1A14 GLN 67 HE22 0.28 0.01 -0.00 -0.04 7.69 7.93 1de1A14 VAL 68 H -0.13 0.42 0.34 -0.55 8.24 8.32 1de1A14 VAL 68 HA -0.08 0.53 1.20 -0.75 4.13 5.03 1de1A14 VAL 68 HB -0.25 -0.08 0.07 -0.04 2.12 1.82 1de1A14 VAL 68 HG13 -0.08 0.00 -0.09 -0.04 0.97 0.77 1de1A14 VAL 68 HG23 -0.17 0.01 -0.12 -0.04 0.95 0.63 1de1A14 PHE 69 H 0.03 0.32 0.34 -0.55 8.34 8.48 1de1A14 PHE 69 HA -0.06 -0.05 0.89 -0.75 4.62 4.65 1de1A14 PHE 69 HB2 -0.22 0.00 0.00 -0.04 3.15 2.89 1de1A14 PHE 69 HB3 -0.07 0.13 -0.14 -0.04 3.06 2.94 1de1A14 PHE 69 HD2 -0.19 0.02 -0.33 -0.04 7.28 6.74 1de1A14 PHE 69 HE2 0.18 -0.01 -0.11 -0.04 7.38 7.40 1de1A14 PHE 69 HZ -0.07 0.04 -0.05 -0.04 7.32 7.20 1de1A14 ALA 70 H -0.02 0.66 0.18 -0.55 8.40 8.67 1de1A14 ALA 70 HA -0.29 0.10 0.40 -0.75 4.34 3.80 1de1A14 ALA 70 HB3 -0.02 0.00 0.17 -0.04 1.41 1.52 1de1A14 PRO 71 HA -0.13 0.33 0.45 -0.51 4.44 4.58 1de1A14 PRO 71 HB2 -0.18 -0.08 -0.07 -0.04 2.28 1.91 1de1A14 PRO 71 HB3 -0.18 0.27 0.10 -0.04 2.02 2.16 1de1A14 PRO 71 HG2 -0.62 0.02 -0.04 -0.04 2.03 1.34 1de1A14 PRO 71 HG3 -0.90 -0.07 -0.57 -0.04 2.03 0.46 1de1A14 PRO 71 HD2 -0.44 0.04 0.13 -0.04 3.68 3.36 1de1A14 PRO 71 HD3 -1.04 0.05 0.15 -0.04 3.65 2.76 1de1A14 ASP 72 H -0.08 -0.08 -0.66 -0.55 8.40 7.03 1de1A14 ASP 72 HA -0.02 0.14 0.42 -0.75 4.63 4.42 1de1A14 ASP 72 HB2 -0.04 -0.02 -0.31 -0.04 2.71 2.30 1de1A14 ASP 72 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.76 1de1A14 GLY 73 H 0.00 0.27 -0.23 -0.55 8.43 7.92 1de1A14 GLY 73 HA2 0.03 0.21 0.78 -0.51 4.01 4.52 1de1A14 GLY 73 HA3 0.05 -0.06 0.37 -0.51 4.01 3.85 1de1A14 SER 74 H 0.07 0.15 0.19 -0.55 8.46 8.31 1de1A14 SER 74 HA 0.18 0.23 0.76 -0.75 4.49 4.90 1de1A14 SER 74 HB2 0.12 0.02 0.22 -0.04 3.95 4.26 1de1A14 SER 74 HB3 0.08 0.05 -0.12 -0.04 3.93 3.91 1de1A14 HIS 75 H 0.22 0.27 0.17 -0.55 8.41 8.53 1de1A14 HIS 75 HA -0.87 0.02 0.60 -0.75 4.63 3.62 1de1A14 HIS 75 HB2 -0.14 0.05 0.09 -0.04 3.26 3.22 1de1A14 HIS 75 HB3 -0.12 0.06 0.17 -0.04 3.20 3.27 1de1A14 HIS 75 HD2 -1.76 0.23 0.13 -0.04 6.97 5.52 1de1A14 HIS 75 HE1 -0.09 -0.05 -0.04 -0.04 7.75 7.52 1de1A14 ILE 76 H -0.60 0.25 0.25 -0.55 8.25 7.60 1de1A14 ILE 76 HA -0.22 0.19 0.70 -0.75 4.18 4.10 1de1A14 ILE 76 HB -0.40 -0.05 -0.02 -0.04 1.89 1.38 1de1A14 ILE 76 HG12 -0.79 0.06 -0.02 -0.04 1.49 0.70 1de1A14 ILE 76 HG13 -0.30 0.05 0.02 -0.04 1.21 0.95 1de1A14 ILE 76 HG23 -0.28 -0.00 -0.14 -0.04 0.93 0.46 1de1A14 ILE 76 HD13 -0.36 -0.04 -0.25 -0.04 0.88 0.19 1de1A14 GLY 77 H -0.75 0.23 0.21 -0.55 8.43 7.57 1de1A14 GLY 77 HA2 -0.52 0.05 0.29 -0.51 4.01 3.32 1de1A14 GLY 77 HA3 -0.28 0.16 0.89 -0.51 4.01 4.28 1de1A14 GLY 78 H -0.05 0.08 0.09 -0.55 8.43 8.01 1de1A14 GLY 78 HA2 -0.01 0.37 0.71 -0.51 4.01 4.57 1de1A14 GLY 78 HA3 0.05 -0.04 0.41 -0.51 4.01 3.92 1de1A14 PHE 79 H 0.22 0.16 0.14 -0.55 8.34 8.31 1de1A14 PHE 79 HA -0.01 0.21 0.55 -0.75 4.62 4.62 1de1A14 PHE 79 HB2 0.14 0.05 0.17 -0.04 3.15 3.47 1de1A14 PHE 79 HB3 0.11 -0.07 0.18 -0.04 3.06 3.24 1de1A14 PHE 79 HD2 -0.03 -0.02 -0.11 -0.04 7.28 7.08 1de1A14 PHE 79 HE2 -0.09 -0.02 -0.28 -0.04 7.38 6.94 1de1A14 PHE 79 HZ -0.09 0.09 -0.08 -0.04 7.32 7.20 1de1A14 ASP 80 H 0.24 0.13 0.10 -0.55 8.40 8.33 1de1A14 ASP 80 HA 0.13 0.12 0.33 -0.75 4.63 4.46 1de1A14 ASP 80 HB2 0.07 0.00 0.14 -0.04 2.71 2.88 1de1A14 ASP 80 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 1de1A14 GLN 81 H 0.06 -0.07 -0.46 -0.55 8.47 7.45 1de1A14 GLN 81 HA 0.01 0.14 0.36 -0.75 4.36 4.11 1de1A14 GLN 81 HB2 -0.01 -0.20 0.07 -0.04 2.15 1.96 1de1A14 GLN 81 HB3 -0.10 0.08 -0.09 -0.04 2.02 1.87 1de1A14 GLN 81 HG2 -0.09 0.38 0.13 -0.04 2.40 2.78 1de1A14 GLN 81 HG3 -0.02 -0.00 0.07 -0.04 2.39 2.39 1de1A14 GLN 81 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 1de1A14 GLN 81 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1de1A14 LEU 82 H -0.03 0.20 -0.55 -0.55 8.37 7.45 1de1A14 LEU 82 HA -0.15 0.08 0.38 -0.75 4.35 3.91 1de1A14 LEU 82 HB2 -0.24 0.14 -0.02 -0.04 1.64 1.47 1de1A14 LEU 82 HB3 -0.20 -0.01 0.16 -0.04 1.64 1.55 1de1A14 LEU 82 HG -0.59 -0.04 -0.03 -0.04 1.64 0.93 1de1A14 LEU 82 HD13 -0.57 -0.01 -0.09 -0.04 0.93 0.22 1de1A14 LEU 82 HD23 -0.23 -0.02 -0.18 -0.04 0.89 0.42 1de1A14 ARG 83 H 0.11 0.89 -0.04 -0.55 8.46 8.86 1de1A14 ARG 83 HA 0.23 0.01 0.32 -0.75 4.34 4.15 1de1A14 ARG 83 HB2 0.18 0.06 0.08 -0.04 1.90 2.18 1de1A14 ARG 83 HB3 0.13 0.01 -0.05 -0.04 1.80 1.84 1de1A14 ARG 83 HG2 0.25 0.02 0.02 -0.04 1.67 1.92 1de1A14 ARG 83 HG3 0.55 -0.04 -0.06 -0.04 1.67 2.07 1de1A14 ARG 83 HD2 0.10 0.03 -0.03 -0.04 3.22 3.28 1de1A14 ARG 83 HD3 0.14 -0.00 -0.04 -0.04 3.22 3.28 1de1A14 GLU 84 H 0.06 0.29 -0.69 -0.55 8.60 7.72 1de1A14 GLU 84 HA 0.04 -0.02 0.37 -0.75 4.29 3.93 1de1A14 GLU 84 HB2 0.02 0.27 0.13 -0.04 2.09 2.47 1de1A14 GLU 84 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.92 1de1A14 GLU 84 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 1de1A14 GLU 84 HG3 0.03 -0.03 0.00 -0.04 2.34 2.31 1de1A14 TYR 85 H 0.06 0.22 -0.27 -0.55 8.29 7.74 1de1A14 TYR 85 HA -0.09 0.01 0.38 -0.75 4.56 4.11 1de1A14 TYR 85 HB2 -0.19 -0.03 0.15 -0.04 3.06 2.94 1de1A14 TYR 85 HB3 -0.44 0.10 0.12 -0.04 2.98 2.71 1de1A14 TYR 85 HD2 -0.31 0.04 -0.14 -0.04 7.15 6.70 1de1A14 TYR 85 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1de1A14 PHE 86 H 0.09 0.27 -0.43 -0.55 8.34 7.72 1de1A14 PHE 86 HA 0.09 0.10 0.59 -0.75 4.62 4.65 1de1A14 PHE 86 HB2 0.01 -0.05 0.13 -0.04 3.15 3.20 1de1A14 PHE 86 HB3 0.02 0.00 -0.02 -0.04 3.06 3.01 1de1A14 PHE 86 HD2 -0.02 -0.01 -0.10 -0.04 7.28 7.11 1de1A14 PHE 86 HE2 -0.15 -0.03 -0.12 -0.04 7.38 7.04 1de1A14 PHE 86 HZ -0.80 -0.02 -0.09 -0.04 7.32 6.37 1de1A14 LYS 87 H 0.20 0.52 0.13 -0.55 8.42 8.72 1de1A14 LYS 87 HA 0.08 0.08 0.34 -0.75 4.32 4.06 1de1A14 LYS 87 HB2 0.08 0.09 0.08 -0.04 1.87 2.08 1de1A14 LYS 87 HB3 0.05 -0.06 0.05 -0.04 1.79 1.79 1de1A14 LYS 87 HG2 0.04 0.01 -0.00 -0.04 1.46 1.46 1de1A14 LYS 87 HG3 0.08 -0.01 -0.01 -0.04 1.46 1.47 1de1A14 LYS 87 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.68 1de1A14 LYS 87 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1de1A14 LYS 87 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1de1A14 LYS 87 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95