============================================================================= 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 -9.597 -0.935 0.503 -99.200 -91.000 TYR 5 0.840 0.756 4.486 -3.255 -99.200 -91.000 TYR 7 0.840 10.039 -2.072 -2.028 -99.200 -91.000 HIS 12 0.900 12.944 -4.229 -0.364 -99.200 -91.000 TYR 16 0.840 3.514 -6.843 8.726 -99.200 -91.000 PHE 31 1.000 -6.862 -6.565 -3.197 -99.200 -91.000 PHE 33 1.000 1.809 -4.601 -4.148 -99.200 -91.000 PHE 43 1.000 11.670 3.379 -3.492 -99.200 -91.000 PHE 69 1.000 -2.214 6.745 -0.804 -99.200 -91.000 HIS 75 0.900 -1.067 7.302 3.941 -99.200 -91.000 PHE 79 1.000 -2.446 -7.170 8.048 -99.200 -91.000 TYR 85 0.840 -10.917 2.685 4.776 -99.200 -91.000 PHE 86 1.000 -11.285 -3.510 4.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de1A5 MET 1 HA 0.09 0.21 0.25 -0.75 4.52 4.32 1de1A5 MET 1 HB2 0.05 -0.06 -0.06 -0.04 2.15 2.03 1de1A5 MET 1 HB3 0.05 -0.02 0.00 -0.04 2.03 2.02 1de1A5 MET 1 HG2 0.17 0.16 -0.31 -0.04 2.63 2.61 1de1A5 MET 1 HG3 0.11 -0.10 -0.64 -0.04 2.56 1.89 1de1A5 MET 1 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.96 1de1A5 PHE 2 H 0.36 0.39 0.31 -0.55 8.34 8.84 1de1A5 PHE 2 HA 0.05 0.24 0.37 -0.75 4.62 4.52 1de1A5 PHE 2 HB2 0.23 -0.08 0.06 -0.04 3.15 3.31 1de1A5 PHE 2 HB3 0.04 -0.11 0.00 -0.04 3.06 2.94 1de1A5 PHE 2 HD2 -0.00 0.06 -0.08 -0.04 7.28 7.21 1de1A5 PHE 2 HE2 -0.37 0.01 -0.07 -0.04 7.38 6.90 1de1A5 PHE 2 HZ -0.38 0.06 -0.07 -0.04 7.32 6.88 1de1A5 LYS 3 H 0.27 0.20 0.29 -0.55 8.42 8.63 1de1A5 LYS 3 HA 0.22 0.37 0.97 -0.75 4.32 5.12 1de1A5 LYS 3 HB2 0.23 0.04 0.12 -0.04 1.87 2.21 1de1A5 LYS 3 HB3 0.37 -0.08 -0.07 -0.04 1.79 1.97 1de1A5 LYS 3 HG2 0.10 -0.09 -0.09 -0.04 1.46 1.34 1de1A5 LYS 3 HG3 0.12 0.02 -0.02 -0.04 1.46 1.54 1de1A5 LYS 3 HD2 0.10 0.17 -0.23 -0.04 1.69 1.68 1de1A5 LYS 3 HD3 0.10 -0.00 -0.25 -0.04 1.68 1.49 1de1A5 LYS 3 HE2 0.02 -0.15 -0.08 -0.04 2.99 2.74 1de1A5 LYS 3 HE3 0.03 0.07 -0.05 -0.04 2.99 3.00 1de1A5 VAL 4 H 0.14 0.50 0.24 -0.55 8.24 8.57 1de1A5 VAL 4 HA 0.13 0.17 0.80 -0.75 4.13 4.49 1de1A5 VAL 4 HB 0.07 -0.05 0.09 -0.04 2.12 2.19 1de1A5 VAL 4 HG13 -0.02 -0.05 -0.31 -0.04 0.97 0.55 1de1A5 VAL 4 HG23 0.12 0.00 -0.21 -0.04 0.95 0.82 1de1A5 TYR 5 H 0.20 0.58 0.09 -0.55 8.29 8.61 1de1A5 TYR 5 HA -0.26 0.26 0.94 -0.75 4.56 4.75 1de1A5 TYR 5 HB2 0.07 0.04 0.37 -0.04 3.06 3.50 1de1A5 TYR 5 HB3 -0.07 -0.07 0.08 -0.04 2.98 2.88 1de1A5 TYR 5 HD2 0.01 -0.14 -0.45 -0.04 7.15 6.53 1de1A5 TYR 5 HE2 -0.17 -0.00 -0.15 -0.04 6.85 6.49 1de1A5 GLY 6 H -0.43 0.68 0.21 -0.55 8.43 8.34 1de1A5 GLY 6 HA2 -0.18 0.09 0.57 -0.51 4.01 3.98 1de1A5 GLY 6 HA3 0.06 -0.04 0.38 -0.51 4.01 3.90 1de1A5 TYR 7 H 0.36 0.18 0.15 -0.55 8.29 8.44 1de1A5 TYR 7 HA 0.17 0.09 0.97 -0.75 4.56 5.03 1de1A5 TYR 7 HB2 0.23 0.26 -0.06 -0.04 3.06 3.45 1de1A5 TYR 7 HB3 0.20 -0.08 -0.04 -0.04 2.98 3.02 1de1A5 TYR 7 HD2 0.19 0.01 -0.02 -0.04 7.15 7.29 1de1A5 TYR 7 HE2 0.16 0.01 -0.08 -0.04 6.85 6.89 1de1A5 ASP 8 H 0.32 0.09 0.12 -0.55 8.40 8.37 1de1A5 ASP 8 HA 0.03 0.15 0.48 -0.75 4.63 4.54 1de1A5 ASP 8 HB2 0.14 -0.06 0.24 -0.04 2.71 2.98 1de1A5 ASP 8 HB3 0.06 -0.01 0.11 -0.04 2.70 2.81 1de1A5 SER 9 H 0.09 -0.17 0.14 -0.55 8.46 7.98 1de1A5 SER 9 HA 0.04 0.18 0.31 -0.75 4.49 4.26 1de1A5 SER 9 HB2 -0.01 0.00 -0.07 -0.04 3.95 3.84 1de1A5 SER 9 HB3 -0.02 0.22 0.24 -0.04 3.93 4.33 1de1A5 ASN 10 H 0.04 0.07 0.14 -0.55 8.53 8.23 1de1A5 ASN 10 HA 0.02 0.18 0.47 -0.75 4.76 4.67 1de1A5 ASN 10 HB2 0.02 0.00 0.10 -0.04 2.88 2.96 1de1A5 ASN 10 HB3 0.03 -0.01 0.03 -0.04 2.79 2.80 1de1A5 ASN 10 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1de1A5 ASN 10 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1de1A5 ILE 11 H 0.08 -0.19 -0.04 -0.55 8.25 7.55 1de1A5 ILE 11 HA 0.05 0.22 0.70 -0.75 4.18 4.40 1de1A5 ILE 11 HB 0.14 -0.13 0.06 -0.04 1.89 1.92 1de1A5 ILE 11 HG12 0.07 -0.15 -0.06 -0.04 1.49 1.31 1de1A5 ILE 11 HG13 0.08 0.09 -0.19 -0.04 1.21 1.15 1de1A5 ILE 11 HG23 0.08 0.07 -0.05 -0.04 0.93 0.99 1de1A5 ILE 11 HD13 0.05 0.01 -0.16 -0.04 0.88 0.74 1de1A5 HIS 12 H 0.11 -0.08 -0.12 -0.55 8.41 7.77 1de1A5 HIS 12 HA -0.11 0.17 0.51 -0.75 4.63 4.45 1de1A5 HIS 12 HB2 -0.36 0.07 -0.33 -0.04 3.26 2.60 1de1A5 HIS 12 HB3 -0.66 -0.07 -0.07 -0.04 3.20 2.36 1de1A5 HIS 12 HD2 -0.17 0.14 0.10 -0.04 6.97 6.99 1de1A5 HIS 12 HE1 -0.08 -0.00 -0.01 -0.04 7.75 7.61 1de1A5 LYS 13 H -0.56 0.12 0.07 -0.55 8.42 7.51 1de1A5 LYS 13 HA -0.06 0.13 0.35 -0.75 4.32 3.98 1de1A5 LYS 13 HB2 -0.33 0.03 0.13 -0.04 1.87 1.66 1de1A5 LYS 13 HB3 -0.09 -0.07 -0.02 -0.04 1.79 1.57 1de1A5 LYS 13 HG2 -0.06 0.01 0.07 -0.04 1.46 1.44 1de1A5 LYS 13 HG3 -0.12 0.07 0.04 -0.04 1.46 1.41 1de1A5 LYS 13 HD2 -0.07 0.05 0.03 -0.04 1.69 1.65 1de1A5 LYS 13 HD3 -0.04 -0.10 0.03 -0.04 1.68 1.54 1de1A5 LYS 13 HE2 -0.04 0.05 0.01 -0.04 2.99 2.98 1de1A5 LYS 13 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1de1A5 CYS 14 H 0.01 0.13 0.04 -0.55 8.50 8.13 1de1A5 CYS 14 HA 0.13 -0.01 0.43 -0.75 4.58 4.37 1de1A5 CYS 14 HB2 0.19 0.17 -0.42 -0.04 2.97 2.87 1de1A5 CYS 14 HB3 0.04 0.13 0.16 -0.04 2.97 3.25 1de1A5 VAL 15 H 0.08 0.16 0.17 -0.55 8.24 8.10 1de1A5 VAL 15 HA -0.01 0.26 0.83 -0.75 4.13 4.45 1de1A5 VAL 15 HB -0.02 0.07 0.03 -0.04 2.12 2.16 1de1A5 VAL 15 HG13 -0.00 0.02 0.03 -0.04 0.97 0.97 1de1A5 VAL 15 HG23 0.14 0.00 0.09 -0.04 0.95 1.14 1de1A5 TYR 16 H 0.23 0.09 0.13 -0.55 8.29 8.19 1de1A5 TYR 16 HA -0.21 0.13 0.45 -0.75 4.56 4.18 1de1A5 TYR 16 HB2 0.01 0.01 0.20 -0.04 3.06 3.24 1de1A5 TYR 16 HB3 -0.01 0.02 0.04 -0.04 2.98 2.99 1de1A5 TYR 16 HD2 0.08 -0.11 0.09 -0.04 7.15 7.17 1de1A5 TYR 16 HE2 0.12 0.00 0.04 -0.04 6.85 6.97 1de1A5 CYS 17 H 0.09 0.05 -0.44 -0.55 8.50 7.64 1de1A5 CYS 17 HA 0.04 0.10 0.47 -0.75 4.58 4.43 1de1A5 CYS 17 HB2 0.18 0.06 -0.04 -0.04 2.97 3.12 1de1A5 CYS 17 HB3 0.25 -0.03 0.02 -0.04 2.97 3.17 1de1A5 ASP 18 H -0.06 0.20 -0.22 -0.55 8.40 7.77 1de1A5 ASP 18 HA -0.08 0.06 0.34 -0.75 4.63 4.19 1de1A5 ASP 18 HB2 -0.09 0.12 0.20 -0.04 2.71 2.90 1de1A5 ASP 18 HB3 -0.08 0.01 0.02 -0.04 2.70 2.60 1de1A5 ASN 19 H -0.26 0.20 -0.59 -0.55 8.53 7.33 1de1A5 ASN 19 HA -0.20 0.09 0.47 -0.75 4.76 4.36 1de1A5 ASN 19 HB2 -1.17 0.07 0.14 -0.04 2.88 1.87 1de1A5 ASN 19 HB3 -0.56 0.01 0.02 -0.04 2.79 2.22 1de1A5 ASN 19 HD21 -0.20 -0.00 -0.08 -0.04 7.03 6.71 1de1A5 ASN 19 HD22 -0.19 -0.00 -0.02 -0.04 7.74 7.48 1de1A5 ALA 20 H -0.44 0.37 0.02 -0.55 8.40 7.80 1de1A5 ALA 20 HA 0.21 0.03 0.36 -0.75 4.34 4.19 1de1A5 ALA 20 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1de1A5 LYS 21 H -0.13 0.47 -0.48 -0.55 8.42 7.72 1de1A5 LYS 21 HA -0.46 0.03 0.33 -0.75 4.32 3.47 1de1A5 LYS 21 HB2 -0.06 0.12 0.03 -0.04 1.87 1.92 1de1A5 LYS 21 HB3 -0.00 0.07 0.04 -0.04 1.79 1.85 1de1A5 LYS 21 HG2 0.10 -0.01 -0.04 -0.04 1.46 1.46 1de1A5 LYS 21 HG3 0.11 -0.04 -0.08 -0.04 1.46 1.41 1de1A5 LYS 21 HD2 0.11 0.00 -0.07 -0.04 1.69 1.70 1de1A5 LYS 21 HD3 0.35 0.01 -0.16 -0.04 1.68 1.83 1de1A5 LYS 21 HE2 0.33 0.03 -0.05 -0.04 2.99 3.26 1de1A5 LYS 21 HE3 0.34 -0.04 -0.06 -0.04 2.99 3.18 1de1A5 ARG 22 H -0.05 0.44 -0.07 -0.55 8.46 8.23 1de1A5 ARG 22 HA 0.03 0.03 0.39 -0.75 4.34 4.04 1de1A5 ARG 22 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 1de1A5 ARG 22 HB3 -0.02 0.00 0.15 -0.04 1.80 1.89 1de1A5 ARG 22 HG2 -0.07 0.13 0.31 -0.04 1.67 2.00 1de1A5 ARG 22 HG3 -0.02 0.04 0.03 -0.04 1.67 1.67 1de1A5 ARG 22 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1de1A5 ARG 22 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.13 1de1A5 LEU 23 H -0.03 0.40 -0.40 -0.55 8.37 7.79 1de1A5 LEU 23 HA -0.02 0.03 0.36 -0.75 4.35 3.97 1de1A5 LEU 23 HB2 0.12 -0.03 0.03 -0.04 1.64 1.72 1de1A5 LEU 23 HB3 0.07 0.13 0.16 -0.04 1.64 1.96 1de1A5 LEU 23 HG -0.05 -0.01 -0.10 -0.04 1.64 1.43 1de1A5 LEU 23 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 1de1A5 LEU 23 HD23 0.01 0.01 -0.27 -0.04 0.89 0.61 1de1A5 LEU 24 H -0.11 0.59 -0.08 -0.55 8.37 8.22 1de1A5 LEU 24 HA -0.20 0.03 0.33 -0.75 4.35 3.75 1de1A5 LEU 24 HB2 -0.27 0.13 0.14 -0.04 1.64 1.60 1de1A5 LEU 24 HB3 0.18 0.09 -0.04 -0.04 1.64 1.83 1de1A5 LEU 24 HG -0.17 -0.03 0.02 -0.04 1.64 1.42 1de1A5 LEU 24 HD13 -1.02 -0.00 -0.15 -0.04 0.93 -0.29 1de1A5 LEU 24 HD23 -0.51 -0.01 -0.10 -0.04 0.89 0.22 1de1A5 THR 25 H 0.10 0.44 -0.25 -0.55 8.28 8.02 1de1A5 THR 25 HA 0.12 0.02 0.40 -0.75 4.39 4.18 1de1A5 THR 25 HB 0.06 0.15 0.12 -0.04 4.32 4.61 1de1A5 THR 25 HG23 0.04 -0.02 -0.00 -0.04 1.22 1.20 1de1A5 VAL 26 H -0.01 0.40 -0.37 -0.55 8.24 7.70 1de1A5 VAL 26 HA -0.02 0.03 0.55 -0.75 4.13 3.95 1de1A5 VAL 26 HB -0.05 0.11 0.14 -0.04 2.12 2.28 1de1A5 VAL 26 HG13 -0.03 -0.03 0.02 -0.04 0.97 0.89 1de1A5 VAL 26 HG23 -0.01 -0.05 0.01 -0.04 0.95 0.86 1de1A5 LYS 27 H -0.13 0.42 -0.11 -0.55 8.42 8.05 1de1A5 LYS 27 HA -0.18 0.04 0.51 -0.75 4.32 3.93 1de1A5 LYS 27 HB2 -0.52 0.04 0.03 -0.04 1.87 1.38 1de1A5 LYS 27 HB3 -0.62 -0.00 -0.11 -0.04 1.79 1.02 1de1A5 LYS 27 HG2 -1.40 -0.02 -0.05 -0.04 1.46 -0.04 1de1A5 LYS 27 HG3 -0.37 0.02 0.03 -0.04 1.46 1.10 1de1A5 LYS 27 HD2 -0.37 0.08 -0.13 -0.04 1.69 1.23 1de1A5 LYS 27 HD3 -0.70 -0.08 -0.11 -0.04 1.68 0.75 1de1A5 LYS 27 HE2 -0.11 -0.02 -0.08 -0.04 2.99 2.74 1de1A5 LYS 27 HE3 -0.15 0.06 -0.08 -0.04 2.99 2.78 1de1A5 LYS 28 H -0.03 0.22 -0.50 -0.55 8.42 7.56 1de1A5 LYS 28 HA 0.03 -0.00 0.28 -0.75 4.32 3.88 1de1A5 LYS 28 HB2 0.01 0.20 0.32 -0.04 1.87 2.36 1de1A5 LYS 28 HB3 0.02 -0.10 0.13 -0.04 1.79 1.80 1de1A5 LYS 28 HG2 -0.02 0.10 -0.58 -0.04 1.46 0.92 1de1A5 LYS 28 HG3 -0.00 -0.06 -0.12 -0.04 1.46 1.24 1de1A5 LYS 28 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.55 1de1A5 LYS 28 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1de1A5 LYS 28 HE2 -0.01 0.18 0.02 -0.04 2.99 3.14 1de1A5 LYS 28 HE3 -0.00 -0.09 0.01 -0.04 2.99 2.87 1de1A5 GLN 29 H 0.12 0.30 0.02 -0.55 8.47 8.36 1de1A5 GLN 29 HA 0.20 0.20 0.77 -0.75 4.36 4.78 1de1A5 GLN 29 HB2 0.24 -0.08 -0.13 -0.04 2.15 2.15 1de1A5 GLN 29 HB3 0.65 -0.00 -0.12 -0.04 2.02 2.51 1de1A5 GLN 29 HG2 0.22 0.22 -0.36 -0.04 2.40 2.44 1de1A5 GLN 29 HG3 0.71 -0.08 -0.11 -0.04 2.39 2.87 1de1A5 GLN 29 HE21 0.16 0.24 0.15 -0.04 6.97 7.48 1de1A5 GLN 29 HE22 0.15 -0.09 0.08 -0.04 7.69 7.79 1de1A5 PRO 30 HA 0.03 0.04 0.54 -0.51 4.44 4.54 1de1A5 PRO 30 HB2 0.06 0.06 0.01 -0.04 2.28 2.37 1de1A5 PRO 30 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 1de1A5 PRO 30 HG2 0.11 0.07 0.17 -0.04 2.03 2.34 1de1A5 PRO 30 HG3 0.07 0.05 0.09 -0.04 2.03 2.20 1de1A5 PRO 30 HD2 0.22 0.10 0.23 -0.04 3.68 4.19 1de1A5 PRO 30 HD3 0.13 0.16 0.15 -0.04 3.65 4.05 1de1A5 PHE 31 H -0.28 0.21 0.23 -0.55 8.34 7.95 1de1A5 PHE 31 HA 0.21 0.16 0.64 -0.75 4.62 4.88 1de1A5 PHE 31 HB2 0.25 -0.04 -0.02 -0.04 3.15 3.29 1de1A5 PHE 31 HB3 0.34 0.06 -0.30 -0.04 3.06 3.12 1de1A5 PHE 31 HD2 0.13 0.10 -0.36 -0.04 7.28 7.12 1de1A5 PHE 31 HE2 0.06 -0.03 -0.09 -0.04 7.38 7.27 1de1A5 PHE 31 HZ 0.03 -0.03 -0.05 -0.04 7.32 7.24 1de1A5 GLU 32 H 0.42 0.62 0.10 -0.55 8.60 9.20 1de1A5 GLU 32 HA 0.18 0.04 0.73 -0.75 4.29 4.49 1de1A5 GLU 32 HB2 0.12 0.10 -0.10 -0.04 2.09 2.17 1de1A5 GLU 32 HB3 0.11 0.05 -0.05 -0.04 1.99 2.07 1de1A5 GLU 32 HG2 0.06 -0.09 0.12 -0.04 2.34 2.38 1de1A5 GLU 32 HG3 0.01 0.13 -0.03 -0.04 2.34 2.41 1de1A5 PHE 33 H 0.31 0.13 0.14 -0.55 8.34 8.36 1de1A5 PHE 33 HA 0.15 0.05 0.72 -0.75 4.62 4.78 1de1A5 PHE 33 HB2 0.15 0.01 0.02 -0.04 3.15 3.29 1de1A5 PHE 33 HB3 0.07 0.00 -0.02 -0.04 3.06 3.07 1de1A5 PHE 33 HD2 0.06 -0.02 -0.19 -0.04 7.28 7.10 1de1A5 PHE 33 HE2 0.05 -0.13 -0.39 -0.04 7.38 6.86 1de1A5 PHE 33 HZ 0.06 -0.02 -0.08 -0.04 7.32 7.25 1de1A5 ILE 34 H -1.17 0.28 0.19 -0.55 8.25 7.00 1de1A5 ILE 34 HA -0.15 0.08 0.74 -0.75 4.18 4.10 1de1A5 ILE 34 HB -0.45 0.04 0.05 -0.04 1.89 1.48 1de1A5 ILE 34 HG12 -0.08 0.09 -0.23 -0.04 1.49 1.23 1de1A5 ILE 34 HG13 -0.06 -0.15 -0.71 -0.04 1.21 0.25 1de1A5 ILE 34 HG23 -0.37 -0.01 -0.14 -0.04 0.93 0.38 1de1A5 ILE 34 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.65 1de1A5 ASN 35 H -0.10 0.21 0.06 -0.55 8.53 8.15 1de1A5 ASN 35 HA -0.16 0.25 0.77 -0.75 4.76 4.87 1de1A5 ASN 35 HB2 0.13 0.01 -0.01 -0.04 2.88 2.97 1de1A5 ASN 35 HB3 -0.01 0.04 0.02 -0.04 2.79 2.80 1de1A5 ASN 35 HD21 0.10 0.04 -0.00 -0.04 7.03 7.13 1de1A5 ASN 35 HD22 0.16 -0.06 0.10 -0.04 7.74 7.90 1de1A5 ILE 36 H -0.42 0.55 0.30 -0.55 8.25 8.13 1de1A5 ILE 36 HA -0.38 0.10 0.56 -0.75 4.18 3.70 1de1A5 ILE 36 HB -0.78 -0.08 0.09 -0.04 1.89 1.08 1de1A5 ILE 36 HG12 -0.81 0.25 0.11 -0.04 1.49 1.00 1de1A5 ILE 36 HG13 -1.18 -0.03 -0.21 -0.04 1.21 -0.25 1de1A5 ILE 36 HG23 -0.39 0.02 -0.04 -0.04 0.93 0.48 1de1A5 ILE 36 HD13 -0.58 0.00 -0.10 -0.04 0.88 0.16 1de1A5 MET 37 H -0.23 0.08 -0.20 -0.55 8.47 7.58 1de1A5 MET 37 HA -0.05 0.29 1.00 -0.75 4.52 5.00 1de1A5 MET 37 HB2 0.16 -0.02 -0.13 -0.04 2.15 2.12 1de1A5 MET 37 HB3 0.32 -0.05 0.15 -0.04 2.03 2.41 1de1A5 MET 37 HG2 0.16 -0.00 -0.09 -0.04 2.63 2.66 1de1A5 MET 37 HG3 0.37 -0.09 -0.44 -0.04 2.56 2.37 1de1A5 MET 37 HE3 0.24 -0.00 -0.12 -0.04 2.10 2.18 1de1A5 PRO 38 HA 0.03 0.07 0.48 -0.51 4.44 4.51 1de1A5 PRO 38 HB2 0.00 0.03 0.16 -0.04 2.28 2.43 1de1A5 PRO 38 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1de1A5 PRO 38 HG2 0.00 0.04 -0.07 -0.04 2.03 1.97 1de1A5 PRO 38 HG3 -0.03 -0.00 0.02 -0.04 2.03 1.98 1de1A5 PRO 38 HD2 0.00 0.42 0.17 -0.04 3.68 4.23 1de1A5 PRO 38 HD3 -0.08 0.14 -0.20 -0.04 3.65 3.46 1de1A5 GLU 39 H 0.07 0.14 -0.62 -0.55 8.60 7.65 1de1A5 GLU 39 HA 0.04 0.23 0.78 -0.75 4.29 4.59 1de1A5 GLU 39 HB2 0.06 0.08 0.02 -0.04 2.09 2.21 1de1A5 GLU 39 HB3 0.04 -0.09 0.02 -0.04 1.99 1.93 1de1A5 GLU 39 HG2 0.03 0.00 0.03 -0.04 2.34 2.36 1de1A5 GLU 39 HG3 0.03 0.18 -0.32 -0.04 2.34 2.18 1de1A5 LYS 40 H 0.04 0.22 0.11 -0.55 8.42 8.23 1de1A5 LYS 40 HA 0.05 0.09 0.39 -0.75 4.32 4.10 1de1A5 LYS 40 HB2 0.03 0.00 0.13 -0.04 1.87 1.99 1de1A5 LYS 40 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 1de1A5 LYS 40 HG2 0.02 0.02 0.09 -0.04 1.46 1.55 1de1A5 LYS 40 HG3 0.03 0.04 0.17 -0.04 1.46 1.66 1de1A5 LYS 40 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 1de1A5 LYS 40 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1de1A5 LYS 40 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 1de1A5 LYS 40 HE3 0.02 0.03 0.06 -0.04 2.99 3.05 1de1A5 GLY 41 H 0.06 -0.13 -0.89 -0.55 8.43 6.92 1de1A5 GLY 41 HA2 0.05 0.09 0.27 -0.51 4.01 3.91 1de1A5 GLY 41 HA3 0.03 0.09 0.39 -0.51 4.01 4.01 1de1A5 VAL 42 H 0.11 0.21 -0.09 -0.55 8.24 7.93 1de1A5 VAL 42 HA 0.09 0.13 0.73 -0.75 4.13 4.33 1de1A5 VAL 42 HB 0.06 -0.06 0.03 -0.04 2.12 2.11 1de1A5 VAL 42 HG13 0.05 0.07 -0.02 -0.04 0.97 1.03 1de1A5 VAL 42 HG23 0.04 0.01 -0.31 -0.04 0.95 0.65 1de1A5 PHE 43 H 0.25 0.14 0.10 -0.55 8.34 8.28 1de1A5 PHE 43 HA 0.01 0.14 0.55 -0.75 4.62 4.56 1de1A5 PHE 43 HB2 0.00 0.00 0.11 -0.04 3.15 3.22 1de1A5 PHE 43 HB3 -0.01 -0.02 -0.10 -0.04 3.06 2.89 1de1A5 PHE 43 HD2 0.03 -0.05 -0.12 -0.04 7.28 7.10 1de1A5 PHE 43 HE2 0.15 0.02 -0.09 -0.04 7.38 7.42 1de1A5 PHE 43 HZ 0.09 0.01 -0.08 -0.04 7.32 7.31 1de1A5 ASP 44 H -0.17 0.80 0.41 -0.55 8.40 8.89 1de1A5 ASP 44 HA -0.00 0.16 0.86 -0.75 4.63 4.89 1de1A5 ASP 44 HB2 -0.11 0.20 0.17 -0.04 2.71 2.92 1de1A5 ASP 44 HB3 -0.12 -0.20 0.32 -0.04 2.70 2.66 1de1A5 ASP 45 H 0.03 0.38 0.11 -0.55 8.40 8.37 1de1A5 ASP 45 HA 0.03 0.03 0.31 -0.75 4.63 4.25 1de1A5 ASP 45 HB2 0.01 0.05 0.04 -0.04 2.71 2.76 1de1A5 ASP 45 HB3 0.03 0.06 0.10 -0.04 2.70 2.85 1de1A5 GLU 46 H -0.03 0.05 -0.52 -0.55 8.60 7.55 1de1A5 GLU 46 HA -0.03 0.10 0.38 -0.75 4.29 3.99 1de1A5 GLU 46 HB2 -0.06 0.00 0.04 -0.04 2.09 2.03 1de1A5 GLU 46 HB3 -0.04 0.08 0.04 -0.04 1.99 2.02 1de1A5 GLU 46 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1de1A5 GLU 46 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1de1A5 LYS 47 H -0.09 0.26 -0.05 -0.55 8.42 7.98 1de1A5 LYS 47 HA -0.13 0.14 0.54 -0.75 4.32 4.12 1de1A5 LYS 47 HB2 -0.24 0.00 0.10 -0.04 1.87 1.69 1de1A5 LYS 47 HB3 -0.34 0.04 0.01 -0.04 1.79 1.46 1de1A5 LYS 47 HG2 -0.17 0.02 -0.02 -0.04 1.46 1.25 1de1A5 LYS 47 HG3 -0.15 -0.05 0.14 -0.04 1.46 1.35 1de1A5 LYS 47 HD2 -0.25 0.06 0.07 -0.04 1.69 1.53 1de1A5 LYS 47 HD3 -0.37 -0.03 -0.14 -0.04 1.68 1.09 1de1A5 LYS 47 HE2 -0.18 0.02 -0.01 -0.04 2.99 2.77 1de1A5 LYS 47 HE3 -0.18 0.01 -0.03 -0.04 2.99 2.74 1de1A5 ILE 48 H -0.07 0.47 0.00 -0.55 8.25 8.10 1de1A5 ILE 48 HA 0.01 0.04 0.33 -0.75 4.18 3.80 1de1A5 ILE 48 HB 0.04 -0.03 0.03 -0.04 1.89 1.88 1de1A5 ILE 48 HG12 0.28 0.01 -0.05 -0.04 1.49 1.68 1de1A5 ILE 48 HG13 -0.02 -0.00 -0.01 -0.04 1.21 1.14 1de1A5 ILE 48 HG23 0.08 0.00 -0.11 -0.04 0.93 0.87 1de1A5 ILE 48 HD13 -0.08 -0.02 -0.22 -0.04 0.88 0.51 1de1A5 ALA 49 H -0.01 0.63 -0.29 -0.55 8.40 8.18 1de1A5 ALA 49 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1de1A5 ALA 49 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 1de1A5 GLU 50 H -0.03 0.39 -0.12 -0.55 8.60 8.30 1de1A5 GLU 50 HA -0.02 0.04 0.39 -0.75 4.29 3.95 1de1A5 GLU 50 HB2 -0.04 0.00 0.13 -0.04 2.09 2.14 1de1A5 GLU 50 HB3 -0.06 0.06 0.19 -0.04 1.99 2.15 1de1A5 GLU 50 HG2 -0.07 0.00 -0.12 -0.04 2.34 2.11 1de1A5 GLU 50 HG3 -0.05 -0.04 -0.05 -0.04 2.34 2.16 1de1A5 LEU 51 H -0.01 0.74 -0.24 -0.55 8.37 8.32 1de1A5 LEU 51 HA 0.02 0.03 0.32 -0.75 4.35 3.96 1de1A5 LEU 51 HB2 0.11 0.12 0.01 -0.04 1.64 1.84 1de1A5 LEU 51 HB3 0.07 0.05 0.09 -0.04 1.64 1.82 1de1A5 LEU 51 HG 0.52 -0.04 -0.08 -0.04 1.64 1.99 1de1A5 LEU 51 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.84 1de1A5 LEU 51 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.90 1de1A5 LEU 52 H 0.02 0.59 -0.15 -0.55 8.37 8.29 1de1A5 LEU 52 HA 0.02 -0.06 0.28 -0.75 4.35 3.83 1de1A5 LEU 52 HB2 0.01 0.22 0.19 -0.04 1.64 2.02 1de1A5 LEU 52 HB3 0.01 0.02 0.00 -0.04 1.64 1.64 1de1A5 LEU 52 HG 0.03 0.24 0.14 -0.04 1.64 2.00 1de1A5 LEU 52 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 1de1A5 LEU 52 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1de1A5 THR 53 H 0.00 0.37 -0.30 -0.55 8.28 7.80 1de1A5 THR 53 HA 0.00 0.13 0.44 -0.75 4.39 4.21 1de1A5 THR 53 HB -0.01 0.09 0.12 -0.04 4.32 4.49 1de1A5 THR 53 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.17 1de1A5 LYS 54 H -0.01 0.53 -0.17 -0.55 8.42 8.21 1de1A5 LYS 54 HA 0.00 -0.00 0.36 -0.75 4.32 3.92 1de1A5 LYS 54 HB2 -0.08 0.11 0.05 -0.04 1.87 1.91 1de1A5 LYS 54 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.72 1de1A5 LYS 54 HG2 -0.16 -0.06 -0.09 -0.04 1.46 1.11 1de1A5 LYS 54 HG3 -0.07 0.01 0.01 -0.04 1.46 1.36 1de1A5 LYS 54 HD2 -0.17 -0.01 -0.09 -0.04 1.69 1.38 1de1A5 LYS 54 HD3 -0.35 -0.05 -0.13 -0.04 1.68 1.11 1de1A5 LYS 54 HE2 -0.38 -0.02 -0.09 -0.04 2.99 2.46 1de1A5 LYS 54 HE3 -1.44 -0.02 -0.10 -0.04 2.99 1.39 1de1A5 LEU 55 H 0.02 0.47 -0.42 -0.55 8.37 7.88 1de1A5 LEU 55 HA -0.01 -0.01 0.46 -0.75 4.35 4.02 1de1A5 LEU 55 HB2 -0.01 0.19 0.04 -0.04 1.64 1.82 1de1A5 LEU 55 HB3 -0.05 -0.11 -0.03 -0.04 1.64 1.41 1de1A5 LEU 55 HG -0.02 0.07 -0.18 -0.04 1.64 1.47 1de1A5 LEU 55 HD13 -0.12 -0.04 -0.09 -0.04 0.93 0.64 1de1A5 LEU 55 HD23 -0.18 -0.03 -0.15 -0.04 0.89 0.48 1de1A5 GLY 56 H 0.01 0.36 -0.28 -0.55 8.43 7.97 1de1A5 GLY 56 HA2 0.01 0.09 0.28 -0.51 4.01 3.88 1de1A5 GLY 56 HA3 0.01 -0.06 0.60 -0.51 4.01 4.05 1de1A5 ARG 57 H 0.01 0.07 0.07 -0.55 8.46 8.06 1de1A5 ARG 57 HA 0.01 0.19 0.63 -0.75 4.34 4.41 1de1A5 ARG 57 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 1de1A5 ARG 57 HB3 0.00 -0.02 0.21 -0.04 1.80 1.95 1de1A5 ARG 57 HG2 0.00 0.32 -0.03 -0.04 1.67 1.93 1de1A5 ARG 57 HG3 0.01 -0.06 -0.35 -0.04 1.67 1.22 1de1A5 ARG 57 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 1de1A5 ARG 57 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1de1A5 ASP 58 H 0.01 0.11 -0.00 -0.55 8.40 7.96 1de1A5 ASP 58 HA 0.01 0.23 0.89 -0.75 4.63 5.00 1de1A5 ASP 58 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.64 1de1A5 ASP 58 HB3 0.01 0.12 0.15 -0.04 2.70 2.93 1de1A5 THR 59 H 0.01 0.14 0.15 -0.55 8.28 8.02 1de1A5 THR 59 HA 0.01 0.25 0.89 -0.75 4.39 4.80 1de1A5 THR 59 HB 0.01 0.06 -0.08 -0.04 4.32 4.27 1de1A5 THR 59 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 1de1A5 GLN 60 H 0.02 0.17 0.09 -0.55 8.47 8.21 1de1A5 GLN 60 HA 0.02 0.15 0.63 -0.75 4.36 4.41 1de1A5 GLN 60 HB2 0.04 -0.04 0.04 -0.04 2.15 2.16 1de1A5 GLN 60 HB3 0.04 0.08 0.05 -0.04 2.02 2.15 1de1A5 GLN 60 HG2 0.04 0.04 0.11 -0.04 2.40 2.55 1de1A5 GLN 60 HG3 0.03 -0.03 0.23 -0.04 2.39 2.58 1de1A5 GLN 60 HE21 0.08 0.02 0.00 -0.04 6.97 7.04 1de1A5 GLN 60 HE22 0.11 0.00 -0.01 -0.04 7.69 7.75 1de1A5 ILE 61 H 0.02 0.34 0.15 -0.55 8.25 8.21 1de1A5 ILE 61 HA 0.02 0.09 0.52 -0.75 4.18 4.06 1de1A5 ILE 61 HB 0.01 0.03 0.07 -0.04 1.89 1.97 1de1A5 ILE 61 HG12 0.02 0.08 0.13 -0.04 1.49 1.68 1de1A5 ILE 61 HG13 0.02 -0.07 0.17 -0.04 1.21 1.30 1de1A5 ILE 61 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 1de1A5 ILE 61 HD13 0.02 0.01 0.05 -0.04 0.88 0.91 1de1A5 GLY 62 H 0.02 0.39 0.19 -0.55 8.43 8.48 1de1A5 GLY 62 HA2 0.03 0.04 0.26 -0.51 4.01 3.82 1de1A5 GLY 62 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 1de1A5 LEU 63 H 0.04 -0.03 -0.73 -0.55 8.37 7.10 1de1A5 LEU 63 HA 0.05 0.03 0.28 -0.75 4.35 3.96 1de1A5 LEU 63 HB2 0.05 -0.13 -0.04 -0.04 1.64 1.49 1de1A5 LEU 63 HB3 0.07 0.03 -0.10 -0.04 1.64 1.60 1de1A5 LEU 63 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 1de1A5 LEU 63 HD13 0.12 0.02 -0.02 -0.04 0.93 1.01 1de1A5 LEU 63 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.86 1de1A5 THR 64 H 0.05 0.08 0.20 -0.55 8.28 8.05 1de1A5 THR 64 HA 0.08 0.15 0.79 -0.75 4.39 4.66 1de1A5 THR 64 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 1de1A5 THR 64 HG23 0.02 0.03 0.03 -0.04 1.22 1.27 1de1A5 MET 65 H 0.11 0.13 0.16 -0.55 8.47 8.33 1de1A5 MET 65 HA 0.09 0.19 0.79 -0.75 4.52 4.83 1de1A5 MET 65 HB2 0.19 -0.04 0.07 -0.04 2.15 2.34 1de1A5 MET 65 HB3 0.06 0.01 0.29 -0.04 2.03 2.35 1de1A5 MET 65 HG2 -0.05 -0.02 -0.08 -0.04 2.63 2.44 1de1A5 MET 65 HG3 0.09 0.08 -0.34 -0.04 2.56 2.35 1de1A5 MET 65 HE3 0.27 0.02 -0.08 -0.04 2.10 2.26 1de1A5 PRO 66 HA 0.08 0.37 0.52 -0.51 4.44 4.91 1de1A5 PRO 66 HB2 0.13 0.05 -0.20 -0.04 2.28 2.22 1de1A5 PRO 66 HB3 0.15 -0.00 -0.20 -0.04 2.02 1.93 1de1A5 PRO 66 HG2 0.18 0.00 -0.05 -0.04 2.03 2.12 1de1A5 PRO 66 HG3 0.22 -0.02 0.02 -0.04 2.03 2.21 1de1A5 PRO 66 HD2 0.14 -0.01 0.19 -0.04 3.68 3.96 1de1A5 PRO 66 HD3 0.13 0.08 0.49 -0.04 3.65 4.31 1de1A5 GLN 67 H 0.11 0.81 0.38 -0.55 8.47 9.22 1de1A5 GLN 67 HA 0.02 0.16 0.88 -0.75 4.36 4.67 1de1A5 GLN 67 HB2 0.07 -0.03 0.17 -0.04 2.15 2.32 1de1A5 GLN 67 HB3 0.18 0.01 0.07 -0.04 2.02 2.25 1de1A5 GLN 67 HG2 0.11 -0.01 -0.07 -0.04 2.40 2.39 1de1A5 GLN 67 HG3 0.10 -0.02 -0.01 -0.04 2.39 2.41 1de1A5 GLN 67 HE21 0.13 0.03 -0.07 -0.04 6.97 7.02 1de1A5 GLN 67 HE22 0.21 -0.06 -0.08 -0.04 7.69 7.72 1de1A5 VAL 68 H -0.08 0.83 0.37 -0.55 8.24 8.81 1de1A5 VAL 68 HA 0.09 0.40 0.97 -0.75 4.13 4.82 1de1A5 VAL 68 HB -0.08 -0.09 0.04 -0.04 2.12 1.94 1de1A5 VAL 68 HG13 0.10 0.01 -0.10 -0.04 0.97 0.95 1de1A5 VAL 68 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.83 1de1A5 PHE 69 H 0.18 0.19 0.35 -0.55 8.34 8.51 1de1A5 PHE 69 HA -0.03 0.04 1.11 -0.75 4.62 4.99 1de1A5 PHE 69 HB2 -0.07 -0.01 0.11 -0.04 3.15 3.15 1de1A5 PHE 69 HB3 -0.05 0.08 0.04 -0.04 3.06 3.09 1de1A5 PHE 69 HD2 -0.49 0.02 -0.27 -0.04 7.28 6.50 1de1A5 PHE 69 HE2 -0.62 0.02 -0.18 -0.04 7.38 6.56 1de1A5 PHE 69 HZ -0.40 -0.01 -0.15 -0.04 7.32 6.72 1de1A5 ALA 70 H 0.00 0.60 0.25 -0.55 8.40 8.70 1de1A5 ALA 70 HA -0.42 0.09 0.35 -0.75 4.34 3.61 1de1A5 ALA 70 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.35 1de1A5 PRO 71 HA -0.14 0.44 0.07 -0.51 4.44 4.30 1de1A5 PRO 71 HB2 -0.16 0.08 -0.02 -0.04 2.28 2.15 1de1A5 PRO 71 HB3 -0.31 -0.10 -0.02 -0.04 2.02 1.55 1de1A5 PRO 71 HG2 -0.30 0.03 0.01 -0.04 2.03 1.73 1de1A5 PRO 71 HG3 -0.95 0.03 0.05 -0.04 2.03 1.12 1de1A5 PRO 71 HD2 -0.50 0.04 0.17 -0.04 3.68 3.35 1de1A5 PRO 71 HD3 -1.77 0.08 0.15 -0.04 3.65 2.07 1de1A5 ASP 72 H -0.10 -0.10 -0.49 -0.55 8.40 7.17 1de1A5 ASP 72 HA -0.02 0.21 0.74 -0.75 4.63 4.81 1de1A5 ASP 72 HB2 0.00 0.01 0.01 -0.04 2.71 2.70 1de1A5 ASP 72 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.62 1de1A5 GLY 73 H 0.00 -0.08 -0.36 -0.55 8.43 7.45 1de1A5 GLY 73 HA2 0.06 0.05 0.25 -0.51 4.01 3.86 1de1A5 GLY 73 HA3 0.03 0.22 0.90 -0.51 4.01 4.65 1de1A5 SER 74 H 0.18 0.28 0.19 -0.55 8.46 8.57 1de1A5 SER 74 HA 0.14 0.17 0.41 -0.75 4.49 4.45 1de1A5 SER 74 HB2 0.08 -0.15 -0.28 -0.04 3.95 3.57 1de1A5 SER 74 HB3 0.06 0.04 -0.02 -0.04 3.93 3.97 1de1A5 HIS 75 H 0.06 0.25 0.15 -0.55 8.41 8.33 1de1A5 HIS 75 HA -0.98 0.15 0.88 -0.75 4.63 3.93 1de1A5 HIS 75 HB2 -0.26 0.09 0.10 -0.04 3.26 3.15 1de1A5 HIS 75 HB3 -0.19 0.02 0.18 -0.04 3.20 3.17 1de1A5 HIS 75 HD2 -1.55 0.25 0.11 -0.04 6.97 5.74 1de1A5 HIS 75 HE1 -0.12 -0.05 -0.04 -0.04 7.75 7.50 1de1A5 ILE 76 H -0.39 0.32 0.15 -0.55 8.25 7.78 1de1A5 ILE 76 HA -0.07 0.17 0.56 -0.75 4.18 4.09 1de1A5 ILE 76 HB -0.18 -0.05 -0.10 -0.04 1.89 1.53 1de1A5 ILE 76 HG12 -0.22 0.08 -0.12 -0.04 1.49 1.18 1de1A5 ILE 76 HG13 -0.14 -0.13 -0.12 -0.04 1.21 0.78 1de1A5 ILE 76 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.59 1de1A5 ILE 76 HD13 -0.17 -0.00 -0.33 -0.04 0.88 0.34 1de1A5 GLY 77 H -0.45 0.26 0.16 -0.55 8.43 7.85 1de1A5 GLY 77 HA2 -0.51 0.06 0.29 -0.51 4.01 3.34 1de1A5 GLY 77 HA3 -0.25 0.17 0.93 -0.51 4.01 4.34 1de1A5 GLY 78 H -0.08 0.09 0.12 -0.55 8.43 8.02 1de1A5 GLY 78 HA2 0.04 0.50 0.72 -0.51 4.01 4.75 1de1A5 GLY 78 HA3 0.05 -0.04 0.40 -0.51 4.01 3.92 1de1A5 PHE 79 H 0.28 0.17 0.14 -0.55 8.34 8.38 1de1A5 PHE 79 HA 0.02 0.15 0.45 -0.75 4.62 4.49 1de1A5 PHE 79 HB2 0.22 0.06 0.15 -0.04 3.15 3.55 1de1A5 PHE 79 HB3 0.28 -0.09 0.21 -0.04 3.06 3.42 1de1A5 PHE 79 HD2 -0.05 -0.01 0.05 -0.04 7.28 7.23 1de1A5 PHE 79 HE2 -0.09 0.04 -0.09 -0.04 7.38 7.21 1de1A5 PHE 79 HZ -0.07 0.07 -0.10 -0.04 7.32 7.18 1de1A5 ASP 80 H 0.13 0.11 0.05 -0.55 8.40 8.14 1de1A5 ASP 80 HA -0.34 0.10 0.35 -0.75 4.63 3.98 1de1A5 ASP 80 HB2 0.02 -0.00 0.12 -0.04 2.71 2.80 1de1A5 ASP 80 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.66 1de1A5 GLN 81 H -0.03 -0.07 -0.49 -0.55 8.47 7.33 1de1A5 GLN 81 HA -0.06 0.11 0.31 -0.75 4.36 3.96 1de1A5 GLN 81 HB2 -0.08 -0.08 -0.10 -0.04 2.15 1.84 1de1A5 GLN 81 HB3 -0.11 0.46 -0.05 -0.04 2.02 2.28 1de1A5 GLN 81 HG2 -0.12 -0.01 0.17 -0.04 2.40 2.40 1de1A5 GLN 81 HG3 -0.07 0.12 0.07 -0.04 2.39 2.47 1de1A5 GLN 81 HE21 -0.04 0.13 -0.04 -0.04 6.97 6.98 1de1A5 GLN 81 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 1de1A5 LEU 82 H -0.07 0.37 -0.46 -0.55 8.37 7.66 1de1A5 LEU 82 HA -0.13 0.06 0.35 -0.75 4.35 3.88 1de1A5 LEU 82 HB2 -0.08 0.13 0.07 -0.04 1.64 1.72 1de1A5 LEU 82 HB3 -0.06 0.04 0.10 -0.04 1.64 1.68 1de1A5 LEU 82 HG -0.55 -0.02 -0.04 -0.04 1.64 1.00 1de1A5 LEU 82 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.40 1de1A5 LEU 82 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1de1A5 ARG 83 H -0.18 0.45 -0.09 -0.55 8.46 8.08 1de1A5 ARG 83 HA 0.07 -0.00 0.34 -0.75 4.34 3.99 1de1A5 ARG 83 HB2 -0.35 -0.02 0.11 -0.04 1.90 1.60 1de1A5 ARG 83 HB3 -0.14 0.10 -0.01 -0.04 1.80 1.72 1de1A5 ARG 83 HG2 -0.06 -0.02 0.02 -0.04 1.67 1.58 1de1A5 ARG 83 HG3 -0.06 -0.00 0.06 -0.04 1.67 1.63 1de1A5 ARG 83 HD2 -0.11 0.01 -0.01 -0.04 3.22 3.07 1de1A5 ARG 83 HD3 -0.40 -0.04 -0.02 -0.04 3.22 2.71 1de1A5 GLU 84 H -0.05 0.28 -0.77 -0.55 8.60 7.51 1de1A5 GLU 84 HA -0.01 0.10 0.46 -0.75 4.29 4.08 1de1A5 GLU 84 HB2 -0.03 0.26 0.12 -0.04 2.09 2.39 1de1A5 GLU 84 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 1de1A5 GLU 84 HG2 -0.06 0.21 0.01 -0.04 2.34 2.45 1de1A5 GLU 84 HG3 -0.04 -0.09 -0.03 -0.04 2.34 2.14 1de1A5 TYR 85 H 0.03 0.25 -0.10 -0.55 8.29 7.91 1de1A5 TYR 85 HA -0.09 0.02 0.41 -0.75 4.56 4.15 1de1A5 TYR 85 HB2 -0.16 -0.03 0.12 -0.04 3.06 2.94 1de1A5 TYR 85 HB3 -0.40 0.04 0.12 -0.04 2.98 2.70 1de1A5 TYR 85 HD2 -0.20 0.05 -0.18 -0.04 7.15 6.77 1de1A5 TYR 85 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.71 1de1A5 PHE 86 H 0.09 0.32 -0.36 -0.55 8.34 7.83 1de1A5 PHE 86 HA 0.16 0.11 0.62 -0.75 4.62 4.75 1de1A5 PHE 86 HB2 0.01 -0.08 0.08 -0.04 3.15 3.12 1de1A5 PHE 86 HB3 0.03 -0.01 -0.05 -0.04 3.06 2.99 1de1A5 PHE 86 HD2 0.05 -0.00 -0.11 -0.04 7.28 7.18 1de1A5 PHE 86 HE2 -0.04 -0.02 -0.10 -0.04 7.38 7.17 1de1A5 PHE 86 HZ -0.44 -0.02 -0.10 -0.04 7.32 6.72 1de1A5 LYS 87 H 0.18 0.33 0.09 -0.55 8.42 8.46 1de1A5 LYS 87 HA 0.06 0.22 0.71 -0.75 4.32 4.56 1de1A5 LYS 87 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 1de1A5 LYS 87 HB3 0.05 0.03 -0.08 -0.04 1.79 1.75 1de1A5 LYS 87 HG2 0.06 -0.04 -0.01 -0.04 1.46 1.43 1de1A5 LYS 87 HG3 0.04 0.12 0.12 -0.04 1.46 1.70 1de1A5 LYS 87 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1de1A5 LYS 87 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1de1A5 LYS 87 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1de1A5 LYS 87 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97