============================================================================= 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 6.324 -3.556 6.935 -99.200 -91.000 TYR 5 0.840 -1.367 4.828 2.526 -99.200 -91.000 TYR 7 0.840 -7.106 0.708 -5.842 -99.200 -91.000 HIS 12 0.900 -8.640 0.453 -8.575 -99.200 -91.000 TYR 16 0.840 2.382 -8.410 -9.389 -99.200 -91.000 PHE 31 1.000 -0.650 -7.081 6.237 -99.200 -91.000 PHE 33 1.000 -5.240 -3.411 1.058 -99.200 -91.000 PHE 43 1.000 -8.309 6.365 -6.721 -99.200 -91.000 PHE 69 1.000 3.930 5.734 2.779 -99.200 -91.000 HIS 75 0.900 6.007 5.353 -1.282 -99.200 -91.000 PHE 79 1.000 5.020 -9.176 -3.732 -99.200 -91.000 TYR 85 0.840 11.148 -1.897 4.867 -99.200 -91.000 PHE 86 1.000 8.662 -7.447 4.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de2A16 MET 1 HA -0.09 0.15 0.27 -0.75 4.52 4.10 1de2A16 MET 1 HB2 -0.01 -0.06 -0.06 -0.04 2.15 1.98 1de2A16 MET 1 HB3 -0.01 -0.03 -0.06 -0.04 2.03 1.89 1de2A16 MET 1 HG2 0.12 0.24 -0.16 -0.04 2.63 2.79 1de2A16 MET 1 HG3 0.08 -0.09 -0.73 -0.04 2.56 1.78 1de2A16 MET 1 HE3 -0.00 -0.01 -0.10 -0.04 2.10 1.95 1de2A16 PHE 2 H 0.18 0.44 0.36 -0.55 8.34 8.77 1de2A16 PHE 2 HA 0.03 0.35 0.71 -0.75 4.62 4.96 1de2A16 PHE 2 HB2 0.19 -0.05 0.07 -0.04 3.15 3.32 1de2A16 PHE 2 HB3 0.01 -0.10 -0.02 -0.04 3.06 2.91 1de2A16 PHE 2 HD2 0.07 0.03 -0.15 -0.04 7.28 7.19 1de2A16 PHE 2 HE2 -0.13 -0.00 -0.07 -0.04 7.38 7.14 1de2A16 PHE 2 HZ -0.07 0.06 -0.07 -0.04 7.32 7.20 1de2A16 LYS 3 H 0.17 0.32 0.32 -0.55 8.42 8.68 1de2A16 LYS 3 HA 0.03 0.31 1.02 -0.75 4.32 4.93 1de2A16 LYS 3 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1de2A16 LYS 3 HB3 -0.40 -0.08 -0.10 -0.04 1.79 1.17 1de2A16 LYS 3 HG2 -0.04 -0.07 -0.11 -0.04 1.46 1.20 1de2A16 LYS 3 HG3 0.01 0.07 -0.07 -0.04 1.46 1.42 1de2A16 LYS 3 HD2 0.02 0.06 -0.34 -0.04 1.69 1.39 1de2A16 LYS 3 HD3 0.03 0.10 -0.25 -0.04 1.68 1.51 1de2A16 LYS 3 HE2 -0.01 0.16 -0.12 -0.04 2.99 2.99 1de2A16 LYS 3 HE3 -0.03 -0.11 -0.12 -0.04 2.99 2.69 1de2A16 VAL 4 H -0.08 0.48 0.20 -0.55 8.24 8.29 1de2A16 VAL 4 HA -0.20 0.47 1.17 -0.75 4.13 4.82 1de2A16 VAL 4 HB -0.04 -0.04 0.06 -0.04 2.12 2.07 1de2A16 VAL 4 HG13 -0.23 -0.04 -0.28 -0.04 0.97 0.38 1de2A16 VAL 4 HG23 -0.11 -0.00 -0.24 -0.04 0.95 0.56 1de2A16 TYR 5 H -0.15 0.98 0.30 -0.55 8.29 8.87 1de2A16 TYR 5 HA -0.26 0.19 0.84 -0.75 4.56 4.58 1de2A16 TYR 5 HB2 0.01 -0.06 0.22 -0.04 3.06 3.19 1de2A16 TYR 5 HB3 -0.10 -0.03 0.03 -0.04 2.98 2.84 1de2A16 TYR 5 HD2 0.04 0.00 -0.15 -0.04 7.15 7.00 1de2A16 TYR 5 HE2 -0.32 0.02 -0.15 -0.04 6.85 6.36 1de2A16 GLY 6 H -0.39 0.61 0.24 -0.55 8.43 8.34 1de2A16 GLY 6 HA2 -0.36 0.09 0.55 -0.51 4.01 3.78 1de2A16 GLY 6 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.86 1de2A16 TYR 7 H 0.45 0.23 0.14 -0.55 8.29 8.56 1de2A16 TYR 7 HA 0.23 0.08 0.91 -0.75 4.56 5.02 1de2A16 TYR 7 HB2 0.24 0.12 -0.14 -0.04 3.06 3.23 1de2A16 TYR 7 HB3 0.17 -0.03 -0.03 -0.04 2.98 3.06 1de2A16 TYR 7 HD2 0.02 0.02 -0.10 -0.04 7.15 7.04 1de2A16 TYR 7 HE2 -0.24 0.03 -0.10 -0.04 6.85 6.50 1de2A16 ASP 8 H 0.30 0.11 0.02 -0.55 8.40 8.29 1de2A16 ASP 8 HA -0.02 0.21 0.70 -0.75 4.63 4.77 1de2A16 ASP 8 HB2 0.29 -0.08 -0.25 -0.04 2.71 2.63 1de2A16 ASP 8 HB3 -0.00 0.03 0.15 -0.04 2.70 2.84 1de2A16 SER 9 H 0.16 0.23 0.07 -0.55 8.46 8.37 1de2A16 SER 9 HA 0.05 0.20 0.48 -0.75 4.49 4.46 1de2A16 SER 9 HB2 0.08 -0.13 0.06 -0.04 3.95 3.92 1de2A16 SER 9 HB3 0.05 0.07 0.21 -0.04 3.93 4.22 1de2A16 ASN 10 H 0.04 0.23 0.14 -0.55 8.53 8.39 1de2A16 ASN 10 HA 0.02 0.18 0.57 -0.75 4.76 4.79 1de2A16 ASN 10 HB2 0.01 0.05 0.16 -0.04 2.88 3.05 1de2A16 ASN 10 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 1de2A16 ASN 10 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 1de2A16 ASN 10 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 1de2A16 ILE 11 H 0.08 -0.01 -0.51 -0.55 8.25 7.26 1de2A16 ILE 11 HA 0.03 0.16 0.58 -0.75 4.18 4.19 1de2A16 ILE 11 HB 0.12 0.08 -0.16 -0.04 1.89 1.90 1de2A16 ILE 11 HG12 0.09 -0.14 -0.05 -0.04 1.49 1.35 1de2A16 ILE 11 HG13 0.06 0.15 -0.12 -0.04 1.21 1.26 1de2A16 ILE 11 HG23 0.03 0.01 -0.21 -0.04 0.93 0.72 1de2A16 ILE 11 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 1de2A16 HIS 12 H 0.10 0.20 -0.39 -0.55 8.41 7.77 1de2A16 HIS 12 HA -0.14 0.09 0.40 -0.75 4.63 4.23 1de2A16 HIS 12 HB2 -0.01 0.14 -0.49 -0.04 3.26 2.86 1de2A16 HIS 12 HB3 -0.10 -0.13 -0.15 -0.04 3.20 2.78 1de2A16 HIS 12 HD2 -1.03 0.32 -0.07 -0.04 6.97 6.15 1de2A16 HIS 12 HE1 -0.08 0.01 0.00 -0.04 7.75 7.64 1de2A16 LYS 13 H -0.54 0.14 0.10 -0.55 8.42 7.57 1de2A16 LYS 13 HA -0.02 0.14 0.56 -0.75 4.32 4.24 1de2A16 LYS 13 HB2 -0.20 0.04 0.12 -0.04 1.87 1.79 1de2A16 LYS 13 HB3 -0.09 -0.01 -0.03 -0.04 1.79 1.63 1de2A16 LYS 13 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 1de2A16 LYS 13 HG3 -0.06 0.06 0.01 -0.04 1.46 1.43 1de2A16 LYS 13 HD2 -0.03 0.06 0.01 -0.04 1.69 1.70 1de2A16 LYS 13 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 1de2A16 LYS 13 HE2 0.03 -0.17 0.05 -0.04 2.99 2.85 1de2A16 LYS 13 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1de2A16 CYS 14 H 0.05 0.13 0.03 -0.55 8.50 8.17 1de2A16 CYS 14 HA 0.14 0.02 0.39 -0.75 4.58 4.38 1de2A16 CYS 14 HB2 0.28 0.14 -0.49 -0.04 2.97 2.86 1de2A16 CYS 14 HB3 0.24 -0.08 0.17 -0.04 2.97 3.26 1de2A16 VAL 15 H 0.12 0.21 0.18 -0.55 8.24 8.20 1de2A16 VAL 15 HA 0.05 0.17 0.59 -0.75 4.13 4.19 1de2A16 VAL 15 HB 0.01 0.08 0.06 -0.04 2.12 2.23 1de2A16 VAL 15 HG13 0.03 0.01 0.06 -0.04 0.97 1.03 1de2A16 VAL 15 HG23 0.14 -0.01 0.08 -0.04 0.95 1.12 1de2A16 TYR 16 H 0.30 0.11 0.03 -0.55 8.29 8.19 1de2A16 TYR 16 HA 0.08 0.11 0.38 -0.75 4.56 4.37 1de2A16 TYR 16 HB2 0.09 -0.00 0.13 -0.04 3.06 3.23 1de2A16 TYR 16 HB3 0.16 0.05 -0.01 -0.04 2.98 3.15 1de2A16 TYR 16 HD2 0.08 -0.06 0.06 -0.04 7.15 7.19 1de2A16 TYR 16 HE2 -0.13 0.01 0.02 -0.04 6.85 6.72 1de2A16 CYS 17 H 0.20 0.06 -0.83 -0.55 8.50 7.38 1de2A16 CYS 17 HA 0.16 0.09 0.41 -0.75 4.58 4.49 1de2A16 CYS 17 HB2 0.26 -0.04 0.08 -0.04 2.97 3.21 1de2A16 CYS 17 HB3 0.14 0.24 0.16 -0.04 2.97 3.46 1de2A16 ASP 18 H 0.05 0.29 0.02 -0.55 8.40 8.21 1de2A16 ASP 18 HA -0.03 0.05 0.35 -0.75 4.63 4.25 1de2A16 ASP 18 HB2 0.01 0.05 0.21 -0.04 2.71 2.94 1de2A16 ASP 18 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.66 1de2A16 ASN 19 H 0.04 0.27 -0.44 -0.55 8.53 7.85 1de2A16 ASN 19 HA 0.03 0.08 0.41 -0.75 4.76 4.52 1de2A16 ASN 19 HB2 -0.01 0.01 0.09 -0.04 2.88 2.92 1de2A16 ASN 19 HB3 0.10 0.01 -0.06 -0.04 2.79 2.80 1de2A16 ASN 19 HD21 -0.16 0.03 -0.08 -0.04 7.03 6.78 1de2A16 ASN 19 HD22 -0.13 -0.00 -0.04 -0.04 7.74 7.53 1de2A16 ALA 20 H 0.15 0.46 -0.13 -0.55 8.40 8.32 1de2A16 ALA 20 HA -0.66 0.02 0.46 -0.75 4.34 3.41 1de2A16 ALA 20 HB3 -0.30 0.03 0.09 -0.04 1.41 1.19 1de2A16 LYS 21 H -0.07 0.63 -0.22 -0.55 8.42 8.20 1de2A16 LYS 21 HA -0.32 0.01 0.32 -0.75 4.32 3.59 1de2A16 LYS 21 HB2 -0.05 -0.02 0.02 -0.04 1.87 1.77 1de2A16 LYS 21 HB3 -0.01 0.18 0.11 -0.04 1.79 2.03 1de2A16 LYS 21 HG2 0.28 -0.00 -0.09 -0.04 1.46 1.61 1de2A16 LYS 21 HG3 0.22 -0.04 -0.03 -0.04 1.46 1.56 1de2A16 LYS 21 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 1de2A16 LYS 21 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1de2A16 LYS 21 HE2 0.03 0.04 -0.07 -0.04 2.99 2.95 1de2A16 LYS 21 HE3 0.12 -0.00 -0.16 -0.04 2.99 2.90 1de2A16 ARG 22 H -0.04 0.40 -0.27 -0.55 8.46 8.00 1de2A16 ARG 22 HA 0.02 0.04 0.43 -0.75 4.34 4.08 1de2A16 ARG 22 HB2 0.00 -0.01 0.09 -0.04 1.90 1.95 1de2A16 ARG 22 HB3 0.00 0.15 0.09 -0.04 1.80 2.00 1de2A16 ARG 22 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.55 1de2A16 ARG 22 HG3 0.00 -0.04 0.06 -0.04 1.67 1.66 1de2A16 ARG 22 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1de2A16 ARG 22 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1de2A16 LEU 23 H -0.15 0.23 -0.52 -0.55 8.37 7.38 1de2A16 LEU 23 HA -0.12 0.02 0.36 -0.75 4.35 3.86 1de2A16 LEU 23 HB2 -0.37 -0.02 0.21 -0.04 1.64 1.41 1de2A16 LEU 23 HB3 -0.57 0.10 0.16 -0.04 1.64 1.28 1de2A16 LEU 23 HG 0.00 -0.04 -0.00 -0.04 1.64 1.56 1de2A16 LEU 23 HD13 -0.82 -0.02 -0.05 -0.04 0.93 -0.01 1de2A16 LEU 23 HD23 -0.47 0.01 -0.18 -0.04 0.89 0.20 1de2A16 LEU 24 H -0.39 0.41 -0.11 -0.55 8.37 7.73 1de2A16 LEU 24 HA -0.43 0.07 0.36 -0.75 4.35 3.60 1de2A16 LEU 24 HB2 -0.22 0.07 0.01 -0.04 1.64 1.47 1de2A16 LEU 24 HB3 0.07 0.04 -0.04 -0.04 1.64 1.67 1de2A16 LEU 24 HG -0.63 0.14 0.03 -0.04 1.64 1.14 1de2A16 LEU 24 HD13 -0.64 -0.01 -0.13 -0.04 0.93 0.11 1de2A16 LEU 24 HD23 -0.79 -0.00 -0.11 -0.04 0.89 -0.06 1de2A16 THR 25 H 0.02 0.33 -0.25 -0.55 8.28 7.82 1de2A16 THR 25 HA 0.15 0.03 0.41 -0.75 4.39 4.22 1de2A16 THR 25 HB 0.06 0.05 0.11 -0.04 4.32 4.50 1de2A16 THR 25 HG23 0.07 -0.02 0.02 -0.04 1.22 1.24 1de2A16 VAL 26 H -0.03 0.54 -0.37 -0.55 8.24 7.84 1de2A16 VAL 26 HA 0.02 0.00 0.48 -0.75 4.13 3.87 1de2A16 VAL 26 HB -0.05 0.15 0.18 -0.04 2.12 2.36 1de2A16 VAL 26 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 1de2A16 VAL 26 HG23 -0.01 -0.07 -0.02 -0.04 0.95 0.81 1de2A16 LYS 27 H -0.06 0.43 -0.07 -0.55 8.42 8.17 1de2A16 LYS 27 HA 0.07 0.03 0.46 -0.75 4.32 4.12 1de2A16 LYS 27 HB2 -0.15 0.03 0.11 -0.04 1.87 1.82 1de2A16 LYS 27 HB3 0.34 0.01 -0.07 -0.04 1.79 2.03 1de2A16 LYS 27 HG2 0.38 0.03 -0.00 -0.04 1.46 1.83 1de2A16 LYS 27 HG3 0.09 -0.02 0.02 -0.04 1.46 1.50 1de2A16 LYS 27 HD2 -0.30 0.23 -0.01 -0.04 1.69 1.57 1de2A16 LYS 27 HD3 -0.38 -0.06 -0.08 -0.04 1.68 1.11 1de2A16 LYS 27 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.86 1de2A16 LYS 27 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1de2A16 LYS 28 H 0.09 0.23 -0.52 -0.55 8.42 7.67 1de2A16 LYS 28 HA 0.11 -0.00 0.28 -0.75 4.32 3.95 1de2A16 LYS 28 HB2 0.08 0.04 -0.40 -0.04 1.87 1.55 1de2A16 LYS 28 HB3 0.10 0.03 0.45 -0.04 1.79 2.33 1de2A16 LYS 28 HG2 0.06 -0.07 0.04 -0.04 1.46 1.45 1de2A16 LYS 28 HG3 0.07 -0.05 -0.01 -0.04 1.46 1.42 1de2A16 LYS 28 HD2 0.04 -0.10 0.00 -0.04 1.69 1.60 1de2A16 LYS 28 HD3 0.06 0.15 0.02 -0.04 1.68 1.86 1de2A16 LYS 28 HE2 0.05 0.11 -0.06 -0.04 2.99 3.04 1de2A16 LYS 28 HE3 0.04 -0.08 0.00 -0.04 2.99 2.90 1de2A16 GLN 29 H 0.22 0.27 0.06 -0.55 8.47 8.48 1de2A16 GLN 29 HA 0.20 0.20 0.76 -0.75 4.36 4.76 1de2A16 GLN 29 HB2 0.56 -0.10 -0.08 -0.04 2.15 2.49 1de2A16 GLN 29 HB3 0.55 0.03 -0.04 -0.04 2.02 2.51 1de2A16 GLN 29 HG2 0.45 0.00 -0.65 -0.04 2.40 2.15 1de2A16 GLN 29 HG3 0.56 -0.06 -0.13 -0.04 2.39 2.73 1de2A16 GLN 29 HE21 0.17 -0.03 0.08 -0.04 6.97 7.14 1de2A16 GLN 29 HE22 0.08 -0.05 0.09 -0.04 7.69 7.76 1de2A16 PRO 30 HA 0.06 0.04 0.53 -0.51 4.44 4.56 1de2A16 PRO 30 HB2 0.02 0.04 0.02 -0.04 2.28 2.33 1de2A16 PRO 30 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1de2A16 PRO 30 HG2 0.01 0.05 0.19 -0.04 2.03 2.23 1de2A16 PRO 30 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1de2A16 PRO 30 HD2 0.12 0.11 0.23 -0.04 3.68 4.10 1de2A16 PRO 30 HD3 0.09 0.16 0.16 -0.04 3.65 4.02 1de2A16 PHE 31 H -0.14 0.23 0.27 -0.55 8.34 8.15 1de2A16 PHE 31 HA 0.12 0.15 0.74 -0.75 4.62 4.88 1de2A16 PHE 31 HB2 0.22 -0.00 0.03 -0.04 3.15 3.36 1de2A16 PHE 31 HB3 0.31 0.06 -0.36 -0.04 3.06 3.03 1de2A16 PHE 31 HD2 0.13 0.10 -0.30 -0.04 7.28 7.17 1de2A16 PHE 31 HE2 0.08 -0.04 -0.09 -0.04 7.38 7.30 1de2A16 PHE 31 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1de2A16 GLU 32 H 0.36 0.68 0.24 -0.55 8.60 9.33 1de2A16 GLU 32 HA 0.04 0.07 0.83 -0.75 4.29 4.48 1de2A16 GLU 32 HB2 0.08 0.07 -0.00 -0.04 2.09 2.19 1de2A16 GLU 32 HB3 0.08 0.04 -0.03 -0.04 1.99 2.05 1de2A16 GLU 32 HG2 -0.03 0.10 -0.26 -0.04 2.34 2.11 1de2A16 GLU 32 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1de2A16 PHE 33 H 0.30 0.13 0.14 -0.55 8.34 8.36 1de2A16 PHE 33 HA 0.14 0.13 0.74 -0.75 4.62 4.87 1de2A16 PHE 33 HB2 0.22 0.02 0.03 -0.04 3.15 3.38 1de2A16 PHE 33 HB3 0.11 -0.01 -0.04 -0.04 3.06 3.08 1de2A16 PHE 33 HD2 0.09 -0.01 -0.21 -0.04 7.28 7.10 1de2A16 PHE 33 HE2 0.05 -0.14 -0.50 -0.04 7.38 6.75 1de2A16 PHE 33 HZ 0.09 -0.01 -0.09 -0.04 7.32 7.27 1de2A16 ILE 34 H -0.91 0.35 0.19 -0.55 8.25 7.33 1de2A16 ILE 34 HA 0.06 0.08 0.67 -0.75 4.18 4.23 1de2A16 ILE 34 HB 0.08 -0.01 -0.02 -0.04 1.89 1.90 1de2A16 ILE 34 HG12 0.06 0.10 -0.17 -0.04 1.49 1.43 1de2A16 ILE 34 HG13 0.01 -0.07 -0.89 -0.04 1.21 0.22 1de2A16 ILE 34 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 1de2A16 ILE 34 HD13 0.15 -0.01 -0.17 -0.04 0.88 0.82 1de2A16 ASN 35 H 0.07 0.20 0.06 -0.55 8.53 8.32 1de2A16 ASN 35 HA 0.01 0.28 0.70 -0.75 4.76 4.99 1de2A16 ASN 35 HB2 0.08 0.05 0.11 -0.04 2.88 3.08 1de2A16 ASN 35 HB3 0.10 -0.04 -0.14 -0.04 2.79 2.67 1de2A16 ASN 35 HD21 0.13 0.03 0.00 -0.04 7.03 7.15 1de2A16 ASN 35 HD22 0.18 0.09 -0.07 -0.04 7.74 7.89 1de2A16 ILE 36 H -0.22 0.78 0.35 -0.55 8.25 8.61 1de2A16 ILE 36 HA -0.04 0.05 0.52 -0.75 4.18 3.96 1de2A16 ILE 36 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 1de2A16 ILE 36 HG12 -0.66 0.26 0.05 -0.04 1.49 1.10 1de2A16 ILE 36 HG13 0.14 -0.01 -0.25 -0.04 1.21 1.05 1de2A16 ILE 36 HG23 -0.18 0.02 -0.06 -0.04 0.93 0.68 1de2A16 ILE 36 HD13 -0.22 0.00 -0.11 -0.04 0.88 0.51 1de2A16 MET 37 H -0.01 0.02 -0.56 -0.55 8.47 7.37 1de2A16 MET 37 HA -0.01 0.22 0.81 -0.75 4.52 4.79 1de2A16 MET 37 HB2 -0.33 0.01 -0.19 -0.04 2.15 1.60 1de2A16 MET 37 HB3 0.17 -0.08 -0.05 -0.04 2.03 2.03 1de2A16 MET 37 HG2 0.04 -0.08 -0.19 -0.04 2.63 2.36 1de2A16 MET 37 HG3 -0.08 0.25 -0.24 -0.04 2.56 2.44 1de2A16 MET 37 HE3 -0.73 -0.04 -0.09 -0.04 2.10 1.20 1de2A16 PRO 38 HA 0.05 0.01 0.35 -0.51 4.44 4.34 1de2A16 PRO 38 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 1de2A16 PRO 38 HB3 0.03 0.02 0.11 -0.04 2.02 2.15 1de2A16 PRO 38 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 1de2A16 PRO 38 HG3 0.03 0.14 0.08 -0.04 2.03 2.24 1de2A16 PRO 38 HD2 0.03 0.20 -0.01 -0.04 3.68 3.85 1de2A16 PRO 38 HD3 0.03 0.10 -0.47 -0.04 3.65 3.27 1de2A16 GLU 39 H 0.01 0.20 -0.59 -0.55 8.60 7.67 1de2A16 GLU 39 HA 0.01 0.15 0.81 -0.75 4.29 4.51 1de2A16 GLU 39 HB2 0.01 0.05 -0.17 -0.04 2.09 1.94 1de2A16 GLU 39 HB3 0.00 -0.03 0.07 -0.04 1.99 1.98 1de2A16 GLU 39 HG2 0.00 -0.13 0.06 -0.04 2.34 2.23 1de2A16 GLU 39 HG3 0.01 0.09 0.07 -0.04 2.34 2.47 1de2A16 LYS 40 H 0.01 0.18 0.10 -0.55 8.42 8.16 1de2A16 LYS 40 HA -0.02 0.18 0.35 -0.75 4.32 4.08 1de2A16 LYS 40 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1de2A16 LYS 40 HB3 0.00 -0.02 0.14 -0.04 1.79 1.86 1de2A16 LYS 40 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 1de2A16 LYS 40 HG3 -0.00 -0.11 0.02 -0.04 1.46 1.33 1de2A16 LYS 40 HD2 -0.01 0.01 -0.49 -0.04 1.69 1.16 1de2A16 LYS 40 HD3 -0.01 0.04 -0.13 -0.04 1.68 1.54 1de2A16 LYS 40 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1de2A16 LYS 40 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1de2A16 GLY 41 H -0.01 -0.14 -0.88 -0.55 8.43 6.85 1de2A16 GLY 41 HA2 -0.01 0.09 0.46 -0.51 4.01 4.04 1de2A16 GLY 41 HA3 -0.00 -0.03 0.25 -0.51 4.01 3.71 1de2A16 VAL 42 H -0.02 0.14 0.04 -0.55 8.24 7.86 1de2A16 VAL 42 HA -0.03 0.13 0.66 -0.75 4.13 4.14 1de2A16 VAL 42 HB 0.03 -0.01 -0.01 -0.04 2.12 2.09 1de2A16 VAL 42 HG13 0.09 0.02 0.06 -0.04 0.97 1.11 1de2A16 VAL 42 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 1de2A16 PHE 43 H 0.14 0.08 0.13 -0.55 8.34 8.14 1de2A16 PHE 43 HA 0.02 0.12 0.54 -0.75 4.62 4.55 1de2A16 PHE 43 HB2 0.01 -0.04 0.07 -0.04 3.15 3.15 1de2A16 PHE 43 HB3 -0.02 0.01 0.05 -0.04 3.06 3.05 1de2A16 PHE 43 HD2 -0.00 0.06 -0.04 -0.04 7.28 7.25 1de2A16 PHE 43 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.34 1de2A16 PHE 43 HZ 0.18 -0.00 -0.04 -0.04 7.32 7.42 1de2A16 ASP 44 H 0.20 0.84 0.41 -0.55 8.40 9.30 1de2A16 ASP 44 HA 0.04 0.15 0.89 -0.75 4.63 4.95 1de2A16 ASP 44 HB2 0.03 0.11 0.04 -0.04 2.71 2.85 1de2A16 ASP 44 HB3 -0.01 -0.11 0.25 -0.04 2.70 2.80 1de2A16 ASP 45 H 0.01 0.30 0.15 -0.55 8.40 8.32 1de2A16 ASP 45 HA -0.04 0.11 0.41 -0.75 4.63 4.36 1de2A16 ASP 45 HB2 -0.02 0.05 0.05 -0.04 2.71 2.75 1de2A16 ASP 45 HB3 -0.00 0.06 0.05 -0.04 2.70 2.77 1de2A16 GLU 46 H -0.03 0.05 -0.23 -0.55 8.60 7.85 1de2A16 GLU 46 HA -0.05 0.18 0.47 -0.75 4.29 4.14 1de2A16 GLU 46 HB2 -0.03 -0.08 0.11 -0.04 2.09 2.04 1de2A16 GLU 46 HB3 -0.03 0.10 0.02 -0.04 1.99 2.03 1de2A16 GLU 46 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 1de2A16 GLU 46 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1de2A16 LYS 47 H -0.07 0.10 -0.05 -0.55 8.42 7.85 1de2A16 LYS 47 HA -0.14 0.14 0.39 -0.75 4.32 3.95 1de2A16 LYS 47 HB2 -0.13 0.01 0.04 -0.04 1.87 1.74 1de2A16 LYS 47 HB3 -0.22 0.05 -0.08 -0.04 1.79 1.51 1de2A16 LYS 47 HG2 -0.04 -0.08 0.03 -0.04 1.46 1.32 1de2A16 LYS 47 HG3 -0.03 0.05 -0.06 -0.04 1.46 1.38 1de2A16 LYS 47 HD2 0.02 0.04 -0.06 -0.04 1.69 1.65 1de2A16 LYS 47 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1de2A16 LYS 47 HE2 -0.02 -0.05 -0.08 -0.04 2.99 2.80 1de2A16 LYS 47 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1de2A16 ILE 48 H -0.16 0.30 -0.25 -0.55 8.25 7.59 1de2A16 ILE 48 HA -0.35 0.04 0.37 -0.75 4.18 3.49 1de2A16 ILE 48 HB -0.12 0.09 0.12 -0.04 1.89 1.95 1de2A16 ILE 48 HG12 -0.24 -0.04 0.02 -0.04 1.49 1.19 1de2A16 ILE 48 HG13 -0.18 -0.10 0.09 -0.04 1.21 0.98 1de2A16 ILE 48 HG23 -0.16 -0.01 -0.10 -0.04 0.93 0.62 1de2A16 ILE 48 HD13 -0.11 -0.05 -0.00 -0.04 0.88 0.68 1de2A16 ALA 49 H -0.13 0.19 -0.71 -0.55 8.40 7.21 1de2A16 ALA 49 HA -0.10 0.00 0.43 -0.75 4.34 3.92 1de2A16 ALA 49 HB3 -0.07 0.05 0.17 -0.04 1.41 1.52 1de2A16 GLU 50 H -0.15 0.38 -0.12 -0.55 8.60 8.17 1de2A16 GLU 50 HA -0.10 0.05 0.36 -0.75 4.29 3.84 1de2A16 GLU 50 HB2 -0.09 -0.00 0.08 -0.04 2.09 2.03 1de2A16 GLU 50 HB3 -0.16 0.10 0.10 -0.04 1.99 1.98 1de2A16 GLU 50 HG2 -0.09 0.01 -0.17 -0.04 2.34 2.05 1de2A16 GLU 50 HG3 -0.13 -0.02 -0.08 -0.04 2.34 2.07 1de2A16 LEU 51 H -0.31 0.30 -0.44 -0.55 8.37 7.38 1de2A16 LEU 51 HA -0.27 0.05 0.30 -0.75 4.35 3.67 1de2A16 LEU 51 HB2 -0.68 -0.00 0.03 -0.04 1.64 0.95 1de2A16 LEU 51 HB3 -0.30 0.19 0.13 -0.04 1.64 1.62 1de2A16 LEU 51 HG -0.07 -0.00 -0.27 -0.04 1.64 1.26 1de2A16 LEU 51 HD13 0.21 -0.01 -0.07 -0.04 0.93 1.02 1de2A16 LEU 51 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1de2A16 LEU 52 H -0.14 0.47 -0.17 -0.55 8.37 7.98 1de2A16 LEU 52 HA -0.06 -0.07 0.29 -0.75 4.35 3.76 1de2A16 LEU 52 HB2 -0.08 0.22 0.17 -0.04 1.64 1.91 1de2A16 LEU 52 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.53 1de2A16 LEU 52 HG -0.11 0.19 0.10 -0.04 1.64 1.78 1de2A16 LEU 52 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.81 1de2A16 LEU 52 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 1de2A16 THR 53 H -0.09 0.37 -0.28 -0.55 8.28 7.73 1de2A16 THR 53 HA -0.04 0.08 0.37 -0.75 4.39 4.06 1de2A16 THR 53 HB -0.07 0.13 0.09 -0.04 4.32 4.42 1de2A16 THR 53 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1de2A16 LYS 54 H -0.11 0.37 -0.31 -0.55 8.42 7.82 1de2A16 LYS 54 HA -0.03 0.04 0.37 -0.75 4.32 3.95 1de2A16 LYS 54 HB2 -0.29 0.12 0.15 -0.04 1.87 1.80 1de2A16 LYS 54 HB3 -0.14 -0.11 -0.05 -0.04 1.79 1.45 1de2A16 LYS 54 HG2 -0.19 0.12 -0.01 -0.04 1.46 1.34 1de2A16 LYS 54 HG3 -0.50 -0.12 -0.12 -0.04 1.46 0.68 1de2A16 LYS 54 HD2 -0.08 0.04 -0.03 -0.04 1.69 1.58 1de2A16 LYS 54 HD3 -0.12 -0.00 -0.06 -0.04 1.68 1.46 1de2A16 LYS 54 HE2 -0.49 -0.04 -0.11 -0.04 2.99 2.31 1de2A16 LYS 54 HE3 -0.17 -0.11 -0.12 -0.04 2.99 2.55 1de2A16 LEU 55 H -0.01 0.41 -0.23 -0.55 8.37 7.99 1de2A16 LEU 55 HA 0.06 -0.05 0.40 -0.75 4.35 4.01 1de2A16 LEU 55 HB2 -0.01 0.12 0.15 -0.04 1.64 1.85 1de2A16 LEU 55 HB3 -0.00 -0.10 -0.01 -0.04 1.64 1.49 1de2A16 LEU 55 HG -0.03 0.05 -0.10 -0.04 1.64 1.53 1de2A16 LEU 55 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.75 1de2A16 LEU 55 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1de2A16 GLY 56 H -0.00 0.34 -0.10 -0.55 8.43 8.12 1de2A16 GLY 56 HA2 0.01 0.18 0.38 -0.51 4.01 4.07 1de2A16 GLY 56 HA3 0.01 -0.12 0.39 -0.51 4.01 3.78 1de2A16 ARG 57 H -0.00 0.06 0.09 -0.55 8.46 8.06 1de2A16 ARG 57 HA -0.01 0.21 0.63 -0.75 4.34 4.41 1de2A16 ARG 57 HB2 -0.00 -0.05 0.05 -0.04 1.90 1.86 1de2A16 ARG 57 HB3 -0.01 -0.01 0.21 -0.04 1.80 1.94 1de2A16 ARG 57 HG2 -0.01 0.13 0.02 -0.04 1.67 1.77 1de2A16 ARG 57 HG3 -0.00 -0.07 -0.65 -0.04 1.67 0.90 1de2A16 ARG 57 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1de2A16 ARG 57 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1de2A16 ASP 58 H -0.01 0.06 0.01 -0.55 8.40 7.91 1de2A16 ASP 58 HA -0.01 0.25 0.89 -0.75 4.63 5.01 1de2A16 ASP 58 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 1de2A16 ASP 58 HB3 -0.00 -0.04 0.20 -0.04 2.70 2.81 1de2A16 THR 59 H -0.01 0.14 0.14 -0.55 8.28 8.00 1de2A16 THR 59 HA -0.02 0.26 0.90 -0.75 4.39 4.77 1de2A16 THR 59 HB -0.02 0.08 -0.03 -0.04 4.32 4.30 1de2A16 THR 59 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1de2A16 GLN 60 H -0.03 0.17 0.10 -0.55 8.47 8.16 1de2A16 GLN 60 HA -0.03 0.10 0.47 -0.75 4.36 4.15 1de2A16 GLN 60 HB2 -0.05 -0.04 0.04 -0.04 2.15 2.07 1de2A16 GLN 60 HB3 -0.06 0.07 0.09 -0.04 2.02 2.08 1de2A16 GLN 60 HG2 -0.04 -0.05 0.20 -0.04 2.40 2.48 1de2A16 GLN 60 HG3 -0.05 0.00 0.12 -0.04 2.39 2.42 1de2A16 GLN 60 HE21 -0.11 0.00 0.02 -0.04 6.97 6.85 1de2A16 GLN 60 HE22 -0.12 0.01 0.00 -0.04 7.69 7.54 1de2A16 ILE 61 H -0.00 0.31 0.26 -0.55 8.25 8.26 1de2A16 ILE 61 HA -0.00 0.09 0.52 -0.75 4.18 4.03 1de2A16 ILE 61 HB 0.01 0.00 0.22 -0.04 1.89 2.09 1de2A16 ILE 61 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.38 1de2A16 ILE 61 HG13 0.00 0.22 0.17 -0.04 1.21 1.56 1de2A16 ILE 61 HG23 0.01 0.01 -0.03 -0.04 0.93 0.87 1de2A16 ILE 61 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 1de2A16 GLY 62 H -0.00 0.37 0.19 -0.55 8.43 8.44 1de2A16 GLY 62 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1de2A16 GLY 62 HA3 0.01 0.04 0.33 -0.51 4.01 3.89 1de2A16 LEU 63 H -0.00 -0.03 -0.72 -0.55 8.37 7.06 1de2A16 LEU 63 HA 0.04 0.04 0.25 -0.75 4.35 3.93 1de2A16 LEU 63 HB2 -0.02 -0.07 -0.02 -0.04 1.64 1.48 1de2A16 LEU 63 HB3 0.00 0.03 -0.16 -0.04 1.64 1.48 1de2A16 LEU 63 HG -0.02 -0.02 -0.05 -0.04 1.64 1.51 1de2A16 LEU 63 HD13 0.05 0.02 -0.04 -0.04 0.93 0.91 1de2A16 LEU 63 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1de2A16 THR 64 H 0.06 0.11 0.17 -0.55 8.28 8.07 1de2A16 THR 64 HA 0.06 0.14 0.88 -0.75 4.39 4.71 1de2A16 THR 64 HB 0.04 0.02 -0.01 -0.04 4.32 4.33 1de2A16 THR 64 HG23 0.02 0.07 -0.02 -0.04 1.22 1.26 1de2A16 MET 65 H 0.13 0.15 0.15 -0.55 8.47 8.36 1de2A16 MET 65 HA 0.10 0.14 0.76 -0.75 4.52 4.77 1de2A16 MET 65 HB2 0.41 -0.02 0.08 -0.04 2.15 2.57 1de2A16 MET 65 HB3 0.12 0.01 0.23 -0.04 2.03 2.35 1de2A16 MET 65 HG2 0.09 0.01 -0.15 -0.04 2.63 2.55 1de2A16 MET 65 HG3 0.09 -0.03 -0.05 -0.04 2.56 2.53 1de2A16 MET 65 HE3 -0.12 0.00 -0.13 -0.04 2.10 1.81 1de2A16 PRO 66 HA 0.08 0.33 0.56 -0.51 4.44 4.90 1de2A16 PRO 66 HB2 0.07 0.08 -0.20 -0.04 2.28 2.19 1de2A16 PRO 66 HB3 0.10 -0.06 -0.16 -0.04 2.02 1.85 1de2A16 PRO 66 HG2 0.20 0.01 -0.00 -0.04 2.03 2.19 1de2A16 PRO 66 HG3 0.29 -0.04 0.05 -0.04 2.03 2.28 1de2A16 PRO 66 HD2 0.13 0.03 0.17 -0.04 3.68 3.97 1de2A16 PRO 66 HD3 0.20 0.09 0.47 -0.04 3.65 4.37 1de2A16 GLN 67 H 0.08 0.53 0.35 -0.55 8.47 8.88 1de2A16 GLN 67 HA 0.00 0.24 0.93 -0.75 4.36 4.77 1de2A16 GLN 67 HB2 0.31 -0.07 0.14 -0.04 2.15 2.50 1de2A16 GLN 67 HB3 0.44 0.04 0.12 -0.04 2.02 2.57 1de2A16 GLN 67 HG2 0.13 0.08 -0.05 -0.04 2.40 2.52 1de2A16 GLN 67 HG3 0.23 -0.09 -0.04 -0.04 2.39 2.45 1de2A16 GLN 67 HE21 0.13 -0.20 0.06 -0.04 6.97 6.92 1de2A16 GLN 67 HE22 0.08 -0.09 0.04 -0.04 7.69 7.69 1de2A16 VAL 68 H -0.21 0.24 0.37 -0.55 8.24 8.09 1de2A16 VAL 68 HA -0.12 0.57 1.28 -0.75 4.13 5.10 1de2A16 VAL 68 HB -0.26 -0.10 0.03 -0.04 2.12 1.76 1de2A16 VAL 68 HG13 -0.14 -0.00 -0.09 -0.04 0.97 0.71 1de2A16 VAL 68 HG23 -0.19 0.03 -0.25 -0.04 0.95 0.50 1de2A16 PHE 69 H 0.06 0.27 0.34 -0.55 8.34 8.46 1de2A16 PHE 69 HA 0.00 0.12 0.89 -0.75 4.62 4.88 1de2A16 PHE 69 HB2 -0.17 -0.00 0.03 -0.04 3.15 2.97 1de2A16 PHE 69 HB3 -0.02 0.10 -0.06 -0.04 3.06 3.04 1de2A16 PHE 69 HD2 -0.13 -0.05 -0.33 -0.04 7.28 6.73 1de2A16 PHE 69 HE2 0.09 0.00 -0.13 -0.04 7.38 7.30 1de2A16 PHE 69 HZ -0.29 0.01 -0.07 -0.04 7.32 6.93 1de2A16 ALA 70 H 0.06 0.61 0.31 -0.55 8.40 8.83 1de2A16 ALA 70 HA 0.00 0.13 0.46 -0.75 4.34 4.17 1de2A16 ALA 70 HB3 0.06 -0.00 0.11 -0.04 1.41 1.53 1de2A16 PRO 71 HA -0.11 0.47 0.42 -0.51 4.44 4.71 1de2A16 PRO 71 HB2 -0.12 -0.14 0.05 -0.04 2.28 2.03 1de2A16 PRO 71 HB3 -0.14 0.26 0.09 -0.04 2.02 2.19 1de2A16 PRO 71 HG2 -0.39 -0.02 0.05 -0.04 2.03 1.62 1de2A16 PRO 71 HG3 -0.54 0.04 -0.09 -0.04 2.03 1.40 1de2A16 PRO 71 HD2 -0.27 0.03 0.16 -0.04 3.68 3.55 1de2A16 PRO 71 HD3 -1.13 0.07 0.08 -0.04 3.65 2.63 1de2A16 ASP 72 H -0.03 0.02 -0.29 -0.55 8.40 7.56 1de2A16 ASP 72 HA -0.01 0.09 0.45 -0.75 4.63 4.41 1de2A16 ASP 72 HB2 0.01 -0.06 0.02 -0.04 2.71 2.65 1de2A16 ASP 72 HB3 0.03 0.05 -0.15 -0.04 2.70 2.59 1de2A16 GLY 73 H 0.05 0.05 -0.43 -0.55 8.43 7.55 1de2A16 GLY 73 HA2 0.11 0.02 0.24 -0.51 4.01 3.88 1de2A16 GLY 73 HA3 0.06 0.21 0.91 -0.51 4.01 4.68 1de2A16 SER 74 H 0.24 0.12 0.14 -0.55 8.46 8.41 1de2A16 SER 74 HA 0.19 0.17 0.58 -0.75 4.49 4.68 1de2A16 SER 74 HB2 0.09 -0.04 -0.08 -0.04 3.95 3.89 1de2A16 SER 74 HB3 0.10 0.08 0.07 -0.04 3.93 4.13 1de2A16 HIS 75 H 0.15 0.25 0.12 -0.55 8.41 8.37 1de2A16 HIS 75 HA -1.20 0.14 0.61 -0.75 4.63 3.43 1de2A16 HIS 75 HB2 -0.16 0.07 0.15 -0.04 3.26 3.27 1de2A16 HIS 75 HB3 -0.18 0.02 0.15 -0.04 3.20 3.15 1de2A16 HIS 75 HD2 -1.66 0.29 0.16 -0.04 6.97 5.72 1de2A16 HIS 75 HE1 -0.05 -0.04 -0.00 -0.04 7.75 7.62 1de2A16 ILE 76 H -0.45 0.32 0.31 -0.55 8.25 7.87 1de2A16 ILE 76 HA -0.20 0.15 0.55 -0.75 4.18 3.93 1de2A16 ILE 76 HB -0.38 -0.05 -0.04 -0.04 1.89 1.39 1de2A16 ILE 76 HG12 -1.23 0.05 -0.03 -0.04 1.49 0.24 1de2A16 ILE 76 HG13 -0.31 0.18 0.08 -0.04 1.21 1.12 1de2A16 ILE 76 HG23 -0.46 -0.00 -0.10 -0.04 0.93 0.33 1de2A16 ILE 76 HD13 -0.12 -0.02 -0.35 -0.04 0.88 0.35 1de2A16 GLY 77 H -0.56 0.16 0.16 -0.55 8.43 7.65 1de2A16 GLY 77 HA2 -0.51 0.04 0.26 -0.51 4.01 3.29 1de2A16 GLY 77 HA3 -0.24 0.15 0.90 -0.51 4.01 4.32 1de2A16 GLY 78 H -0.10 0.05 0.07 -0.55 8.43 7.89 1de2A16 GLY 78 HA2 -0.07 0.40 0.79 -0.51 4.01 4.61 1de2A16 GLY 78 HA3 -0.02 -0.06 0.41 -0.51 4.01 3.83 1de2A16 PHE 79 H 0.15 0.14 0.13 -0.55 8.34 8.21 1de2A16 PHE 79 HA -0.04 0.24 0.63 -0.75 4.62 4.70 1de2A16 PHE 79 HB2 0.13 0.04 0.14 -0.04 3.15 3.41 1de2A16 PHE 79 HB3 0.11 -0.08 0.18 -0.04 3.06 3.22 1de2A16 PHE 79 HD2 0.07 -0.01 -0.13 -0.04 7.28 7.17 1de2A16 PHE 79 HE2 -0.08 -0.02 -0.25 -0.04 7.38 6.99 1de2A16 PHE 79 HZ -0.10 0.10 -0.12 -0.04 7.32 7.15 1de2A16 ASP 80 H 0.20 0.13 0.12 -0.55 8.40 8.31 1de2A16 ASP 80 HA 0.14 0.12 0.35 -0.75 4.63 4.48 1de2A16 ASP 80 HB2 0.05 0.00 0.15 -0.04 2.71 2.87 1de2A16 ASP 80 HB3 0.04 -0.01 0.06 -0.04 2.70 2.74 1de2A16 GLN 81 H 0.05 -0.07 -0.39 -0.55 8.47 7.51 1de2A16 GLN 81 HA 0.02 0.14 0.38 -0.75 4.36 4.15 1de2A16 GLN 81 HB2 -0.03 -0.24 0.08 -0.04 2.15 1.91 1de2A16 GLN 81 HB3 -0.07 0.19 -0.05 -0.04 2.02 2.05 1de2A16 GLN 81 HG2 -0.04 0.24 0.09 -0.04 2.40 2.65 1de2A16 GLN 81 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1de2A16 GLN 81 HE21 -0.04 0.09 0.01 -0.04 6.97 6.99 1de2A16 GLN 81 HE22 -0.05 -0.01 0.01 -0.04 7.69 7.60 1de2A16 LEU 82 H 0.00 0.08 -0.62 -0.55 8.37 7.28 1de2A16 LEU 82 HA 0.04 0.10 0.39 -0.75 4.35 4.13 1de2A16 LEU 82 HB2 -0.17 0.12 -0.05 -0.04 1.64 1.50 1de2A16 LEU 82 HB3 -0.17 0.00 0.16 -0.04 1.64 1.59 1de2A16 LEU 82 HG 0.14 -0.04 -0.05 -0.04 1.64 1.65 1de2A16 LEU 82 HD13 -0.39 -0.01 -0.11 -0.04 0.93 0.38 1de2A16 LEU 82 HD23 -0.39 -0.01 -0.22 -0.04 0.89 0.22 1de2A16 ARG 83 H 0.11 0.84 -0.05 -0.55 8.46 8.81 1de2A16 ARG 83 HA 0.10 0.04 0.30 -0.75 4.34 4.02 1de2A16 ARG 83 HB2 0.25 -0.02 0.02 -0.04 1.90 2.11 1de2A16 ARG 83 HB3 0.12 0.08 0.01 -0.04 1.80 1.97 1de2A16 ARG 83 HG2 0.09 0.02 -0.07 -0.04 1.67 1.67 1de2A16 ARG 83 HG3 0.09 0.02 0.02 -0.04 1.67 1.76 1de2A16 ARG 83 HD2 0.22 -0.04 -0.05 -0.04 3.22 3.30 1de2A16 ARG 83 HD3 0.08 -0.03 -0.04 -0.04 3.22 3.19 1de2A16 GLU 84 H 0.11 0.27 -0.67 -0.55 8.60 7.77 1de2A16 GLU 84 HA 0.07 -0.00 0.43 -0.75 4.29 4.03 1de2A16 GLU 84 HB2 0.07 0.26 0.15 -0.04 2.09 2.53 1de2A16 GLU 84 HB3 0.05 -0.01 -0.00 -0.04 1.99 1.99 1de2A16 GLU 84 HG2 0.04 -0.04 0.03 -0.04 2.34 2.32 1de2A16 GLU 84 HG3 0.05 -0.06 0.01 -0.04 2.34 2.30 1de2A16 TYR 85 H 0.21 0.18 -0.25 -0.55 8.29 7.88 1de2A16 TYR 85 HA -0.01 0.02 0.40 -0.75 4.56 4.21 1de2A16 TYR 85 HB2 -0.01 -0.01 0.15 -0.04 3.06 3.14 1de2A16 TYR 85 HB3 0.04 0.09 0.15 -0.04 2.98 3.22 1de2A16 TYR 85 HD2 -0.26 0.04 -0.12 -0.04 7.15 6.77 1de2A16 TYR 85 HE2 0.13 -0.01 -0.03 -0.04 6.85 6.90 1de2A16 PHE 86 H 0.35 0.33 -0.37 -0.55 8.34 8.10 1de2A16 PHE 86 HA 0.04 0.09 0.60 -0.75 4.62 4.59 1de2A16 PHE 86 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 1de2A16 PHE 86 HB3 0.02 -0.04 -0.04 -0.04 3.06 2.96 1de2A16 PHE 86 HD2 0.00 0.09 -0.11 -0.04 7.28 7.22 1de2A16 PHE 86 HE2 -0.35 -0.02 -0.14 -0.04 7.38 6.84 1de2A16 PHE 86 HZ -0.45 -0.04 -0.11 -0.04 7.32 6.68 1de2A16 LYS 87 H 0.14 0.28 -0.22 -0.55 8.42 8.07 1de2A16 LYS 87 HA 0.07 0.02 0.26 -0.75 4.32 3.92 1de2A16 LYS 87 HB2 0.07 0.11 0.19 -0.04 1.87 2.20 1de2A16 LYS 87 HB3 0.04 -0.04 0.09 -0.04 1.79 1.83 1de2A16 LYS 87 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.45 1de2A16 LYS 87 HG3 0.04 -0.09 -0.03 -0.04 1.46 1.35 1de2A16 LYS 87 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 1de2A16 LYS 87 HD3 0.04 0.07 0.04 -0.04 1.68 1.79 1de2A16 LYS 87 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1de2A16 LYS 87 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.91