============================================================================= 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 6.493 -3.647 7.205 -99.200 -91.000 TYR 5 0.840 -1.661 5.109 2.297 -99.200 -91.000 TYR 7 0.840 -7.173 0.548 -6.021 -99.200 -91.000 HIS 12 0.900 -9.402 -0.507 -9.353 -99.200 -91.000 TYR 16 0.840 2.183 -6.502 -8.992 -99.200 -91.000 PHE 31 1.000 -0.923 -8.064 6.368 -99.200 -91.000 PHE 33 1.000 -5.078 -3.122 1.480 -99.200 -91.000 PHE 43 1.000 -9.155 6.374 -7.525 -99.200 -91.000 PHE 69 1.000 3.943 5.757 2.581 -99.200 -91.000 HIS 75 0.900 7.472 5.301 -0.165 -99.200 -91.000 PHE 79 1.000 5.000 -8.631 -4.075 -99.200 -91.000 TYR 85 0.840 11.476 -2.847 4.982 -99.200 -91.000 PHE 86 1.000 8.947 -7.573 4.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de2A12 MET 1 HA -0.12 -0.08 0.08 -0.75 4.52 3.65 1de2A12 MET 1 HB2 0.04 -0.01 -0.14 -0.04 2.15 2.00 1de2A12 MET 1 HB3 0.12 -0.13 -0.38 -0.04 2.03 1.61 1de2A12 MET 1 HG2 0.22 -0.16 -0.63 -0.04 2.63 2.02 1de2A12 MET 1 HG3 0.45 0.09 -0.25 -0.04 2.56 2.81 1de2A12 MET 1 HE3 0.04 0.00 -0.02 -0.04 2.10 2.08 1de2A12 PHE 2 H -0.10 0.12 -0.02 -0.55 8.34 7.79 1de2A12 PHE 2 HA 0.04 0.24 0.26 -0.75 4.62 4.40 1de2A12 PHE 2 HB2 0.19 -0.04 0.07 -0.04 3.15 3.33 1de2A12 PHE 2 HB3 0.04 -0.04 -0.09 -0.04 3.06 2.94 1de2A12 PHE 2 HD2 0.05 0.11 -0.06 -0.04 7.28 7.34 1de2A12 PHE 2 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 1de2A12 PHE 2 HZ 0.29 0.04 -0.03 -0.04 7.32 7.58 1de2A12 LYS 3 H 0.12 0.80 0.34 -0.55 8.42 9.13 1de2A12 LYS 3 HA 0.02 0.49 0.92 -0.75 4.32 4.99 1de2A12 LYS 3 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 1de2A12 LYS 3 HB3 -0.38 -0.11 -0.09 -0.04 1.79 1.17 1de2A12 LYS 3 HG2 -0.10 -0.12 -0.08 -0.04 1.46 1.12 1de2A12 LYS 3 HG3 -0.04 0.07 -0.05 -0.04 1.46 1.40 1de2A12 LYS 3 HD2 -0.01 0.35 -0.07 -0.04 1.69 1.92 1de2A12 LYS 3 HD3 0.01 0.10 -0.07 -0.04 1.68 1.68 1de2A12 LYS 3 HE2 -0.05 -0.13 -0.17 -0.04 2.99 2.60 1de2A12 LYS 3 HE3 -0.03 -0.06 -0.12 -0.04 2.99 2.74 1de2A12 VAL 4 H -0.07 0.60 0.34 -0.55 8.24 8.56 1de2A12 VAL 4 HA -0.08 0.50 1.14 -0.75 4.13 4.94 1de2A12 VAL 4 HB 0.14 -0.06 0.08 -0.04 2.12 2.24 1de2A12 VAL 4 HG13 -0.00 -0.05 -0.28 -0.04 0.97 0.60 1de2A12 VAL 4 HG23 0.13 0.00 -0.27 -0.04 0.95 0.77 1de2A12 TYR 5 H -0.05 0.97 0.28 -0.55 8.29 8.93 1de2A12 TYR 5 HA -0.24 0.26 0.84 -0.75 4.56 4.66 1de2A12 TYR 5 HB2 0.04 -0.06 0.23 -0.04 3.06 3.23 1de2A12 TYR 5 HB3 -0.06 -0.04 0.04 -0.04 2.98 2.88 1de2A12 TYR 5 HD2 0.08 0.01 -0.12 -0.04 7.15 7.08 1de2A12 TYR 5 HE2 -0.24 0.00 -0.12 -0.04 6.85 6.45 1de2A12 GLY 6 H -0.37 0.56 0.22 -0.55 8.43 8.30 1de2A12 GLY 6 HA2 -0.35 0.08 0.59 -0.51 4.01 3.83 1de2A12 GLY 6 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.81 1de2A12 TYR 7 H 0.30 0.18 0.12 -0.55 8.29 8.35 1de2A12 TYR 7 HA 0.23 0.11 0.94 -0.75 4.56 5.09 1de2A12 TYR 7 HB2 0.18 0.09 -0.22 -0.04 3.06 3.07 1de2A12 TYR 7 HB3 0.18 -0.07 -0.04 -0.04 2.98 3.01 1de2A12 TYR 7 HD2 0.15 -0.02 -0.07 -0.04 7.15 7.16 1de2A12 TYR 7 HE2 0.04 0.02 -0.11 -0.04 6.85 6.77 1de2A12 ASP 8 H 0.31 0.03 0.13 -0.55 8.40 8.32 1de2A12 ASP 8 HA 0.02 0.22 0.70 -0.75 4.63 4.82 1de2A12 ASP 8 HB2 0.13 -0.19 0.25 -0.04 2.71 2.85 1de2A12 ASP 8 HB3 0.05 0.08 0.05 -0.04 2.70 2.84 1de2A12 SER 9 H 0.10 -0.19 0.19 -0.55 8.46 8.01 1de2A12 SER 9 HA 0.02 0.17 0.28 -0.75 4.49 4.21 1de2A12 SER 9 HB2 -0.00 -0.00 -0.05 -0.04 3.95 3.86 1de2A12 SER 9 HB3 -0.01 0.12 0.34 -0.04 3.93 4.34 1de2A12 ASN 10 H 0.04 0.01 0.14 -0.55 8.53 8.18 1de2A12 ASN 10 HA 0.01 0.20 0.51 -0.75 4.76 4.73 1de2A12 ASN 10 HB2 0.02 0.00 0.11 -0.04 2.88 2.97 1de2A12 ASN 10 HB3 0.03 -0.01 0.06 -0.04 2.79 2.83 1de2A12 ASN 10 HD21 0.02 -0.01 0.01 -0.04 7.03 7.00 1de2A12 ASN 10 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1de2A12 ILE 11 H 0.06 -0.16 0.04 -0.55 8.25 7.64 1de2A12 ILE 11 HA 0.02 0.18 0.67 -0.75 4.18 4.30 1de2A12 ILE 11 HB 0.08 -0.06 0.01 -0.04 1.89 1.88 1de2A12 ILE 11 HG12 0.07 -0.21 0.09 -0.04 1.49 1.39 1de2A12 ILE 11 HG13 0.05 0.24 -0.06 -0.04 1.21 1.39 1de2A12 ILE 11 HG23 -0.03 0.00 -0.31 -0.04 0.93 0.55 1de2A12 ILE 11 HD13 0.02 0.05 -0.10 -0.04 0.88 0.82 1de2A12 HIS 12 H 0.11 -0.12 -0.02 -0.55 8.41 7.83 1de2A12 HIS 12 HA -0.14 0.24 0.73 -0.75 4.63 4.70 1de2A12 HIS 12 HB2 -0.31 0.03 -0.25 -0.04 3.26 2.68 1de2A12 HIS 12 HB3 -0.58 -0.08 -0.08 -0.04 3.20 2.42 1de2A12 HIS 12 HD2 -0.19 0.11 0.11 -0.04 6.97 6.97 1de2A12 HIS 12 HE1 -0.17 -0.01 -0.01 -0.04 7.75 7.52 1de2A12 LYS 13 H -0.67 0.15 0.08 -0.55 8.42 7.42 1de2A12 LYS 13 HA -0.10 0.16 0.48 -0.75 4.32 4.10 1de2A12 LYS 13 HB2 -0.23 0.06 0.09 -0.04 1.87 1.74 1de2A12 LYS 13 HB3 -0.23 -0.02 -0.04 -0.04 1.79 1.46 1de2A12 LYS 13 HG2 -0.07 -0.17 0.04 -0.04 1.46 1.22 1de2A12 LYS 13 HG3 -0.08 0.10 0.02 -0.04 1.46 1.46 1de2A12 LYS 13 HD2 -0.06 0.05 -0.00 -0.04 1.69 1.64 1de2A12 LYS 13 HD3 -0.09 0.03 0.00 -0.04 1.68 1.58 1de2A12 LYS 13 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.83 1de2A12 LYS 13 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 1de2A12 CYS 14 H -0.03 0.19 -0.01 -0.55 8.50 8.10 1de2A12 CYS 14 HA 0.08 0.03 0.44 -0.75 4.58 4.37 1de2A12 CYS 14 HB2 0.21 -0.17 0.06 -0.04 2.97 3.02 1de2A12 CYS 14 HB3 0.32 0.22 0.03 -0.04 2.97 3.50 1de2A12 VAL 15 H 0.04 0.22 0.15 -0.55 8.24 8.10 1de2A12 VAL 15 HA -0.05 0.18 0.61 -0.75 4.13 4.11 1de2A12 VAL 15 HB -0.13 0.07 0.04 -0.04 2.12 2.06 1de2A12 VAL 15 HG13 -0.05 0.02 0.03 -0.04 0.97 0.93 1de2A12 VAL 15 HG23 0.00 -0.00 0.08 -0.04 0.95 0.99 1de2A12 TYR 16 H 0.17 0.10 0.02 -0.55 8.29 8.02 1de2A12 TYR 16 HA -0.23 0.13 0.47 -0.75 4.56 4.18 1de2A12 TYR 16 HB2 0.01 0.01 0.16 -0.04 3.06 3.20 1de2A12 TYR 16 HB3 -0.04 0.05 0.03 -0.04 2.98 2.98 1de2A12 TYR 16 HD2 -0.04 -0.05 0.08 -0.04 7.15 7.10 1de2A12 TYR 16 HE2 0.15 0.01 0.03 -0.04 6.85 7.00 1de2A12 CYS 17 H 0.09 0.06 -0.49 -0.55 8.50 7.61 1de2A12 CYS 17 HA 0.09 0.07 0.40 -0.75 4.58 4.38 1de2A12 CYS 17 HB2 0.20 -0.09 0.08 -0.04 2.97 3.11 1de2A12 CYS 17 HB3 0.04 0.19 0.08 -0.04 2.97 3.24 1de2A12 ASP 18 H -0.07 0.24 -0.20 -0.55 8.40 7.82 1de2A12 ASP 18 HA -0.10 0.06 0.37 -0.75 4.63 4.21 1de2A12 ASP 18 HB2 -0.07 0.03 0.16 -0.04 2.71 2.79 1de2A12 ASP 18 HB3 -0.11 0.09 0.06 -0.04 2.70 2.70 1de2A12 ASN 19 H -0.25 0.18 -0.54 -0.55 8.53 7.38 1de2A12 ASN 19 HA -0.22 0.09 0.47 -0.75 4.76 4.35 1de2A12 ASN 19 HB2 -1.14 0.07 0.16 -0.04 2.88 1.93 1de2A12 ASN 19 HB3 -0.74 0.00 0.03 -0.04 2.79 2.04 1de2A12 ASN 19 HD21 -0.21 -0.01 -0.11 -0.04 7.03 6.65 1de2A12 ASN 19 HD22 -0.23 -0.00 -0.02 -0.04 7.74 7.44 1de2A12 ALA 20 H -0.35 0.50 0.03 -0.55 8.40 8.03 1de2A12 ALA 20 HA 0.33 0.03 0.36 -0.75 4.34 4.31 1de2A12 ALA 20 HB3 0.09 0.04 0.05 -0.04 1.41 1.55 1de2A12 LYS 21 H -0.14 0.52 -0.18 -0.55 8.42 8.06 1de2A12 LYS 21 HA -0.69 0.07 0.34 -0.75 4.32 3.28 1de2A12 LYS 21 HB2 -0.19 0.05 0.06 -0.04 1.87 1.75 1de2A12 LYS 21 HB3 -0.13 0.04 0.04 -0.04 1.79 1.70 1de2A12 LYS 21 HG2 -0.16 0.00 -0.05 -0.04 1.46 1.22 1de2A12 LYS 21 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1de2A12 LYS 21 HD2 0.01 0.02 -0.09 -0.04 1.69 1.58 1de2A12 LYS 21 HD3 0.18 -0.00 -0.06 -0.04 1.68 1.76 1de2A12 LYS 21 HE2 -0.09 -0.00 -0.05 -0.04 2.99 2.80 1de2A12 LYS 21 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.87 1de2A12 ARG 22 H -0.12 0.44 -0.22 -0.55 8.46 8.01 1de2A12 ARG 22 HA -0.04 0.00 0.40 -0.75 4.34 3.94 1de2A12 ARG 22 HB2 -0.06 0.09 0.19 -0.04 1.90 2.07 1de2A12 ARG 22 HB3 -0.06 0.04 0.18 -0.04 1.80 1.93 1de2A12 ARG 22 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.54 1de2A12 ARG 22 HG3 -0.03 -0.01 -0.04 -0.04 1.67 1.54 1de2A12 ARG 22 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 1de2A12 ARG 22 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 1de2A12 LEU 23 H -0.02 0.76 -0.17 -0.55 8.37 8.40 1de2A12 LEU 23 HA -0.01 -0.00 0.38 -0.75 4.35 3.96 1de2A12 LEU 23 HB2 0.26 -0.07 0.06 -0.04 1.64 1.84 1de2A12 LEU 23 HB3 0.19 0.12 0.21 -0.04 1.64 2.11 1de2A12 LEU 23 HG -0.08 -0.01 -0.10 -0.04 1.64 1.41 1de2A12 LEU 23 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1de2A12 LEU 23 HD23 -0.08 0.02 -0.27 -0.04 0.89 0.52 1de2A12 LEU 24 H -0.12 0.67 -0.06 -0.55 8.37 8.31 1de2A12 LEU 24 HA -0.27 0.02 0.37 -0.75 4.35 3.71 1de2A12 LEU 24 HB2 -0.41 0.04 0.15 -0.04 1.64 1.38 1de2A12 LEU 24 HB3 0.06 0.32 0.03 -0.04 1.64 2.01 1de2A12 LEU 24 HG -0.05 -0.08 0.03 -0.04 1.64 1.50 1de2A12 LEU 24 HD13 -0.26 -0.05 -0.13 -0.04 0.93 0.44 1de2A12 LEU 24 HD23 0.06 0.06 -0.01 -0.04 0.89 0.96 1de2A12 THR 25 H -0.06 0.57 -0.25 -0.55 8.28 7.99 1de2A12 THR 25 HA 0.11 -0.02 0.35 -0.75 4.39 4.08 1de2A12 THR 25 HB 0.01 0.13 0.14 -0.04 4.32 4.56 1de2A12 THR 25 HG23 0.05 -0.03 -0.01 -0.04 1.22 1.18 1de2A12 VAL 26 H -0.05 0.49 -0.28 -0.55 8.24 7.86 1de2A12 VAL 26 HA -0.02 0.01 0.53 -0.75 4.13 3.89 1de2A12 VAL 26 HB -0.06 0.12 0.15 -0.04 2.12 2.30 1de2A12 VAL 26 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.86 1de2A12 VAL 26 HG23 -0.02 -0.05 0.01 -0.04 0.95 0.85 1de2A12 LYS 27 H -0.14 0.56 -0.06 -0.55 8.42 8.23 1de2A12 LYS 27 HA -0.16 0.03 0.47 -0.75 4.32 3.92 1de2A12 LYS 27 HB2 -0.47 0.04 0.08 -0.04 1.87 1.48 1de2A12 LYS 27 HB3 -0.56 -0.02 -0.05 -0.04 1.79 1.12 1de2A12 LYS 27 HG2 -0.75 0.00 -0.03 -0.04 1.46 0.65 1de2A12 LYS 27 HG3 -0.27 0.00 -0.00 -0.04 1.46 1.15 1de2A12 LYS 27 HD2 -0.41 0.05 -0.22 -0.04 1.69 1.07 1de2A12 LYS 27 HD3 -0.60 -0.06 -0.08 -0.04 1.68 0.90 1de2A12 LYS 27 HE2 -0.10 -0.11 -0.04 -0.04 2.99 2.70 1de2A12 LYS 27 HE3 -0.13 0.07 -0.06 -0.04 2.99 2.83 1de2A12 LYS 28 H -0.04 0.19 -0.70 -0.55 8.42 7.31 1de2A12 LYS 28 HA 0.03 -0.00 0.26 -0.75 4.32 3.85 1de2A12 LYS 28 HB2 -0.01 0.18 -0.35 -0.04 1.87 1.64 1de2A12 LYS 28 HB3 0.02 -0.09 0.28 -0.04 1.79 1.95 1de2A12 LYS 28 HG2 0.00 0.11 0.00 -0.04 1.46 1.53 1de2A12 LYS 28 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 1de2A12 LYS 28 HD2 0.01 -0.06 0.02 -0.04 1.69 1.61 1de2A12 LYS 28 HD3 0.02 -0.03 0.05 -0.04 1.68 1.67 1de2A12 LYS 28 HE2 0.03 0.09 0.02 -0.04 2.99 3.09 1de2A12 LYS 28 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 1de2A12 GLN 29 H 0.06 0.47 -0.06 -0.55 8.47 8.39 1de2A12 GLN 29 HA 0.17 0.14 0.80 -0.75 4.36 4.71 1de2A12 GLN 29 HB2 0.02 -0.07 -0.04 -0.04 2.15 2.02 1de2A12 GLN 29 HB3 0.49 0.00 -0.01 -0.04 2.02 2.46 1de2A12 GLN 29 HG2 0.08 0.21 -0.43 -0.04 2.40 2.22 1de2A12 GLN 29 HG3 0.41 -0.08 -0.07 -0.04 2.39 2.61 1de2A12 GLN 29 HE21 0.10 0.80 0.39 -0.04 6.97 8.22 1de2A12 GLN 29 HE22 0.12 -0.17 0.12 -0.04 7.69 7.72 1de2A12 PRO 30 HA 0.07 0.01 0.30 -0.51 4.44 4.31 1de2A12 PRO 30 HB2 0.09 0.03 -0.05 -0.04 2.28 2.31 1de2A12 PRO 30 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 1de2A12 PRO 30 HG2 0.06 0.03 0.05 -0.04 2.03 2.13 1de2A12 PRO 30 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1de2A12 PRO 30 HD2 0.16 0.10 0.15 -0.04 3.68 4.06 1de2A12 PRO 30 HD3 0.11 0.18 0.04 -0.04 3.65 3.94 1de2A12 PHE 31 H -0.30 0.22 0.19 -0.55 8.34 7.90 1de2A12 PHE 31 HA 0.26 0.03 0.37 -0.75 4.62 4.53 1de2A12 PHE 31 HB2 0.21 -0.00 -0.04 -0.04 3.15 3.28 1de2A12 PHE 31 HB3 0.26 0.16 -0.03 -0.04 3.06 3.41 1de2A12 PHE 31 HD2 0.16 0.15 -0.36 -0.04 7.28 7.19 1de2A12 PHE 31 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.25 1de2A12 PHE 31 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 1de2A12 GLU 32 H 0.34 1.02 0.07 -0.55 8.60 9.49 1de2A12 GLU 32 HA 0.11 0.04 0.90 -0.75 4.29 4.57 1de2A12 GLU 32 HB2 0.06 0.13 -0.23 -0.04 2.09 2.01 1de2A12 GLU 32 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.99 1de2A12 GLU 32 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 1de2A12 GLU 32 HG3 0.06 0.00 -0.04 -0.04 2.34 2.32 1de2A12 PHE 33 H 0.29 0.13 0.10 -0.55 8.34 8.31 1de2A12 PHE 33 HA 0.11 0.11 0.79 -0.75 4.62 4.88 1de2A12 PHE 33 HB2 0.20 0.02 0.03 -0.04 3.15 3.36 1de2A12 PHE 33 HB3 0.11 -0.03 -0.04 -0.04 3.06 3.06 1de2A12 PHE 33 HD2 0.11 -0.02 -0.16 -0.04 7.28 7.17 1de2A12 PHE 33 HE2 0.07 -0.13 -0.34 -0.04 7.38 6.94 1de2A12 PHE 33 HZ 0.07 -0.04 -0.05 -0.04 7.32 7.26 1de2A12 ILE 34 H -0.90 0.46 0.24 -0.55 8.25 7.50 1de2A12 ILE 34 HA 0.05 0.07 0.67 -0.75 4.18 4.22 1de2A12 ILE 34 HB 0.12 -0.02 -0.07 -0.04 1.89 1.88 1de2A12 ILE 34 HG12 0.05 0.07 -0.13 -0.04 1.49 1.43 1de2A12 ILE 34 HG13 -0.05 -0.05 -0.96 -0.04 1.21 0.11 1de2A12 ILE 34 HG23 0.14 -0.03 -0.13 -0.04 0.93 0.88 1de2A12 ILE 34 HD13 -0.06 0.00 -0.17 -0.04 0.88 0.61 1de2A12 ASN 35 H 0.08 0.19 0.09 -0.55 8.53 8.34 1de2A12 ASN 35 HA 0.03 0.24 0.73 -0.75 4.76 5.00 1de2A12 ASN 35 HB2 0.11 -0.04 -0.04 -0.04 2.88 2.88 1de2A12 ASN 35 HB3 0.20 0.00 0.02 -0.04 2.79 2.97 1de2A12 ASN 35 HD21 0.06 -0.12 -0.30 -0.04 7.03 6.62 1de2A12 ASN 35 HD22 0.05 0.06 0.00 -0.04 7.74 7.81 1de2A12 ILE 36 H -0.07 0.54 0.26 -0.55 8.25 8.43 1de2A12 ILE 36 HA -0.01 0.11 0.73 -0.75 4.18 4.25 1de2A12 ILE 36 HB 0.03 -0.02 0.19 -0.04 1.89 2.05 1de2A12 ILE 36 HG12 -0.31 0.24 0.05 -0.04 1.49 1.43 1de2A12 ILE 36 HG13 0.10 -0.04 -0.20 -0.04 1.21 1.04 1de2A12 ILE 36 HG23 -0.12 0.01 -0.15 -0.04 0.93 0.63 1de2A12 ILE 36 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 1de2A12 MET 37 H 0.04 0.07 -0.59 -0.55 8.47 7.44 1de2A12 MET 37 HA -0.03 0.12 0.65 -0.75 4.52 4.50 1de2A12 MET 37 HB2 -0.40 0.08 -0.06 -0.04 2.15 1.72 1de2A12 MET 37 HB3 0.06 -0.11 -0.08 -0.04 2.03 1.87 1de2A12 MET 37 HG2 -0.09 -0.17 -0.25 -0.04 2.63 2.08 1de2A12 MET 37 HG3 -0.12 0.11 -0.34 -0.04 2.56 2.16 1de2A12 MET 37 HE3 -1.53 -0.03 -0.13 -0.04 2.10 0.37 1de2A12 PRO 38 HA 0.03 0.04 0.42 -0.51 4.44 4.43 1de2A12 PRO 38 HB2 0.01 0.05 -0.00 -0.04 2.28 2.30 1de2A12 PRO 38 HB3 0.02 0.02 0.10 -0.04 2.02 2.13 1de2A12 PRO 38 HG2 0.01 0.09 0.02 -0.04 2.03 2.11 1de2A12 PRO 38 HG3 0.02 0.01 0.03 -0.04 2.03 2.04 1de2A12 PRO 38 HD2 0.01 0.26 -0.03 -0.04 3.68 3.87 1de2A12 PRO 38 HD3 0.02 0.06 -0.02 -0.04 3.65 3.67 1de2A12 GLU 39 H -0.02 0.30 -0.22 -0.55 8.60 8.11 1de2A12 GLU 39 HA -0.01 0.19 0.81 -0.75 4.29 4.52 1de2A12 GLU 39 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 1de2A12 GLU 39 HB3 -0.01 -0.15 0.04 -0.04 1.99 1.83 1de2A12 GLU 39 HG2 0.00 0.19 -0.19 -0.04 2.34 2.31 1de2A12 GLU 39 HG3 0.00 0.01 -0.05 -0.04 2.34 2.26 1de2A12 LYS 40 H -0.02 0.21 0.13 -0.55 8.42 8.19 1de2A12 LYS 40 HA -0.11 0.10 0.34 -0.75 4.32 3.89 1de2A12 LYS 40 HB2 -0.02 0.00 0.20 -0.04 1.87 2.01 1de2A12 LYS 40 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.76 1de2A12 LYS 40 HG2 -0.03 -0.04 0.10 -0.04 1.46 1.45 1de2A12 LYS 40 HG3 -0.05 0.02 0.14 -0.04 1.46 1.53 1de2A12 LYS 40 HD2 0.02 -0.03 0.12 -0.04 1.69 1.77 1de2A12 LYS 40 HD3 0.00 0.04 0.18 -0.04 1.68 1.86 1de2A12 LYS 40 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.93 1de2A12 LYS 40 HE3 0.00 -0.04 0.04 -0.04 2.99 2.96 1de2A12 GLY 41 H -0.04 -0.11 -0.75 -0.55 8.43 6.99 1de2A12 GLY 41 HA2 -0.02 0.14 0.56 -0.51 4.01 4.18 1de2A12 GLY 41 HA3 -0.01 -0.02 0.23 -0.51 4.01 3.70 1de2A12 VAL 42 H -0.04 0.20 -0.05 -0.55 8.24 7.80 1de2A12 VAL 42 HA 0.08 0.13 0.69 -0.75 4.13 4.27 1de2A12 VAL 42 HB 0.03 -0.05 -0.01 -0.04 2.12 2.05 1de2A12 VAL 42 HG13 0.09 0.06 0.07 -0.04 0.97 1.14 1de2A12 VAL 42 HG23 0.03 0.01 -0.26 -0.04 0.95 0.70 1de2A12 PHE 43 H 0.36 0.11 0.14 -0.55 8.34 8.38 1de2A12 PHE 43 HA 0.02 0.11 0.67 -0.75 4.62 4.66 1de2A12 PHE 43 HB2 -0.01 -0.04 0.07 -0.04 3.15 3.13 1de2A12 PHE 43 HB3 -0.01 0.06 0.10 -0.04 3.06 3.17 1de2A12 PHE 43 HD2 0.01 0.01 0.03 -0.04 7.28 7.30 1de2A12 PHE 43 HE2 0.09 0.00 -0.05 -0.04 7.38 7.39 1de2A12 PHE 43 HZ -0.06 -0.00 -0.04 -0.04 7.32 7.18 1de2A12 ASP 44 H 0.16 1.13 0.26 -0.55 8.40 9.41 1de2A12 ASP 44 HA 0.04 0.14 0.76 -0.75 4.63 4.81 1de2A12 ASP 44 HB2 0.03 -0.01 -0.30 -0.04 2.71 2.39 1de2A12 ASP 44 HB3 0.00 -0.10 0.21 -0.04 2.70 2.77 1de2A12 ASP 45 H 0.02 0.33 0.15 -0.55 8.40 8.36 1de2A12 ASP 45 HA -0.02 0.12 0.40 -0.75 4.63 4.37 1de2A12 ASP 45 HB2 0.01 0.07 0.09 -0.04 2.71 2.83 1de2A12 ASP 45 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1de2A12 GLU 46 H -0.01 0.05 -0.24 -0.55 8.60 7.85 1de2A12 GLU 46 HA -0.03 0.16 0.46 -0.75 4.29 4.12 1de2A12 GLU 46 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.07 1de2A12 GLU 46 HB3 -0.02 0.10 0.01 -0.04 1.99 2.04 1de2A12 GLU 46 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 1de2A12 GLU 46 HG3 -0.01 -0.12 0.06 -0.04 2.34 2.24 1de2A12 LYS 47 H -0.05 0.09 -0.08 -0.55 8.42 7.82 1de2A12 LYS 47 HA -0.12 0.14 0.43 -0.75 4.32 4.02 1de2A12 LYS 47 HB2 -0.09 -0.01 0.08 -0.04 1.87 1.82 1de2A12 LYS 47 HB3 -0.22 0.04 -0.11 -0.04 1.79 1.45 1de2A12 LYS 47 HG2 0.02 0.10 -0.06 -0.04 1.46 1.48 1de2A12 LYS 47 HG3 0.03 0.06 -0.03 -0.04 1.46 1.48 1de2A12 LYS 47 HD2 -0.02 -0.08 -0.13 -0.04 1.69 1.43 1de2A12 LYS 47 HD3 -0.01 -0.07 0.06 -0.04 1.68 1.62 1de2A12 LYS 47 HE2 0.02 0.03 0.03 -0.04 2.99 3.04 1de2A12 LYS 47 HE3 0.03 0.06 -0.01 -0.04 2.99 3.02 1de2A12 ILE 48 H -0.12 0.36 -0.22 -0.55 8.25 7.72 1de2A12 ILE 48 HA -0.28 0.06 0.42 -0.75 4.18 3.62 1de2A12 ILE 48 HB -0.07 0.05 0.11 -0.04 1.89 1.94 1de2A12 ILE 48 HG12 -0.08 -0.03 0.02 -0.04 1.49 1.36 1de2A12 ILE 48 HG13 -0.09 -0.10 0.07 -0.04 1.21 1.05 1de2A12 ILE 48 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1de2A12 ILE 48 HD13 0.09 -0.03 -0.03 -0.04 0.88 0.86 1de2A12 ALA 49 H -0.11 0.20 -0.63 -0.55 8.40 7.32 1de2A12 ALA 49 HA -0.08 0.02 0.46 -0.75 4.34 3.99 1de2A12 ALA 49 HB3 -0.06 0.03 0.16 -0.04 1.41 1.51 1de2A12 GLU 50 H -0.11 0.41 -0.04 -0.55 8.60 8.31 1de2A12 GLU 50 HA -0.08 0.05 0.37 -0.75 4.29 3.88 1de2A12 GLU 50 HB2 -0.07 0.02 0.04 -0.04 2.09 2.04 1de2A12 GLU 50 HB3 -0.07 0.02 0.12 -0.04 1.99 2.02 1de2A12 GLU 50 HG2 -0.19 0.17 0.10 -0.04 2.34 2.38 1de2A12 GLU 50 HG3 -0.07 0.01 -0.22 -0.04 2.34 2.03 1de2A12 LEU 51 H -0.25 0.29 -0.49 -0.55 8.37 7.38 1de2A12 LEU 51 HA -0.19 0.06 0.31 -0.75 4.35 3.77 1de2A12 LEU 51 HB2 -0.64 0.03 0.05 -0.04 1.64 1.03 1de2A12 LEU 51 HB3 -0.27 0.12 0.09 -0.04 1.64 1.55 1de2A12 LEU 51 HG -0.02 -0.00 -0.27 -0.04 1.64 1.31 1de2A12 LEU 51 HD13 0.34 -0.01 -0.06 -0.04 0.93 1.16 1de2A12 LEU 51 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1de2A12 LEU 52 H -0.11 0.43 -0.22 -0.55 8.37 7.92 1de2A12 LEU 52 HA -0.04 -0.06 0.29 -0.75 4.35 3.79 1de2A12 LEU 52 HB2 -0.06 0.23 0.18 -0.04 1.64 1.95 1de2A12 LEU 52 HB3 -0.04 0.00 -0.02 -0.04 1.64 1.53 1de2A12 LEU 52 HG -0.08 0.23 0.14 -0.04 1.64 1.88 1de2A12 LEU 52 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.84 1de2A12 LEU 52 HD23 -0.04 -0.04 -0.03 -0.04 0.89 0.74 1de2A12 THR 53 H -0.07 0.36 -0.25 -0.55 8.28 7.77 1de2A12 THR 53 HA -0.03 0.09 0.39 -0.75 4.39 4.08 1de2A12 THR 53 HB -0.06 0.10 0.11 -0.04 4.32 4.43 1de2A12 THR 53 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 1de2A12 LYS 54 H -0.09 0.51 -0.20 -0.55 8.42 8.08 1de2A12 LYS 54 HA -0.05 -0.00 0.36 -0.75 4.32 3.87 1de2A12 LYS 54 HB2 -0.28 0.10 0.15 -0.04 1.87 1.80 1de2A12 LYS 54 HB3 -0.29 -0.04 0.06 -0.04 1.79 1.47 1de2A12 LYS 54 HG2 -0.16 0.05 0.05 -0.04 1.46 1.36 1de2A12 LYS 54 HG3 -0.33 -0.14 -0.19 -0.04 1.46 0.75 1de2A12 LYS 54 HD2 -0.21 0.03 0.03 -0.04 1.69 1.50 1de2A12 LYS 54 HD3 -0.16 -0.04 -0.04 -0.04 1.68 1.40 1de2A12 LYS 54 HE2 -0.27 -0.05 -0.10 -0.04 2.99 2.52 1de2A12 LYS 54 HE3 -1.15 -0.02 -0.06 -0.04 2.99 1.71 1de2A12 LEU 55 H -0.01 0.40 -0.34 -0.55 8.37 7.88 1de2A12 LEU 55 HA -0.01 -0.04 0.41 -0.75 4.35 3.96 1de2A12 LEU 55 HB2 -0.02 0.19 0.12 -0.04 1.64 1.89 1de2A12 LEU 55 HB3 -0.03 -0.11 -0.01 -0.04 1.64 1.44 1de2A12 LEU 55 HG 0.00 0.06 -0.07 -0.04 1.64 1.59 1de2A12 LEU 55 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 1de2A12 LEU 55 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1de2A12 GLY 56 H -0.01 0.39 -0.17 -0.55 8.43 8.09 1de2A12 GLY 56 HA2 0.00 0.13 0.34 -0.51 4.01 3.96 1de2A12 GLY 56 HA3 -0.00 -0.12 0.44 -0.51 4.01 3.82 1de2A12 ARG 57 H -0.01 0.06 0.09 -0.55 8.46 8.05 1de2A12 ARG 57 HA -0.02 0.20 0.63 -0.75 4.34 4.40 1de2A12 ARG 57 HB2 -0.01 0.08 -0.19 -0.04 1.90 1.74 1de2A12 ARG 57 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 1de2A12 ARG 57 HG2 -0.01 -0.05 0.14 -0.04 1.67 1.71 1de2A12 ARG 57 HG3 -0.01 0.03 0.15 -0.04 1.67 1.80 1de2A12 ARG 57 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1de2A12 ARG 57 HD3 -0.01 0.05 0.01 -0.04 3.22 3.22 1de2A12 ASP 58 H -0.01 0.08 0.00 -0.55 8.40 7.92 1de2A12 ASP 58 HA -0.01 0.24 0.89 -0.75 4.63 4.99 1de2A12 ASP 58 HB2 -0.01 -0.03 0.00 -0.04 2.71 2.63 1de2A12 ASP 58 HB3 -0.01 0.10 0.18 -0.04 2.70 2.92 1de2A12 THR 59 H -0.02 0.12 0.14 -0.55 8.28 7.98 1de2A12 THR 59 HA -0.03 0.25 0.90 -0.75 4.39 4.76 1de2A12 THR 59 HB -0.02 0.06 -0.04 -0.04 4.32 4.28 1de2A12 THR 59 HG23 -0.02 0.00 -0.07 -0.04 1.22 1.09 1de2A12 GLN 60 H -0.03 0.16 0.10 -0.55 8.47 8.16 1de2A12 GLN 60 HA -0.02 0.10 0.47 -0.75 4.36 4.15 1de2A12 GLN 60 HB2 -0.03 -0.03 0.05 -0.04 2.15 2.10 1de2A12 GLN 60 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1de2A12 GLN 60 HG2 -0.04 -0.05 0.21 -0.04 2.40 2.48 1de2A12 GLN 60 HG3 -0.04 0.01 0.13 -0.04 2.39 2.44 1de2A12 GLN 60 HE21 -0.05 -0.07 0.11 -0.04 6.97 6.93 1de2A12 GLN 60 HE22 -0.06 0.04 0.03 -0.04 7.69 7.66 1de2A12 ILE 61 H -0.02 0.31 0.26 -0.55 8.25 8.26 1de2A12 ILE 61 HA -0.01 0.08 0.53 -0.75 4.18 4.03 1de2A12 ILE 61 HB -0.00 0.02 0.08 -0.04 1.89 1.95 1de2A12 ILE 61 HG12 -0.01 0.08 0.15 -0.04 1.49 1.66 1de2A12 ILE 61 HG13 -0.01 -0.07 0.18 -0.04 1.21 1.27 1de2A12 ILE 61 HG23 -0.01 0.04 0.02 -0.04 0.93 0.94 1de2A12 ILE 61 HD13 0.00 0.01 0.05 -0.04 0.88 0.89 1de2A12 GLY 62 H -0.01 0.38 0.19 -0.55 8.43 8.44 1de2A12 GLY 62 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1de2A12 GLY 62 HA3 -0.00 0.04 0.35 -0.51 4.01 3.89 1de2A12 LEU 63 H -0.01 -0.04 -0.71 -0.55 8.37 7.06 1de2A12 LEU 63 HA 0.01 0.06 0.30 -0.75 4.35 3.97 1de2A12 LEU 63 HB2 -0.01 -0.11 -0.03 -0.04 1.64 1.45 1de2A12 LEU 63 HB3 0.00 0.03 -0.15 -0.04 1.64 1.48 1de2A12 LEU 63 HG -0.00 -0.00 -0.05 -0.04 1.64 1.54 1de2A12 LEU 63 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1de2A12 LEU 63 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1de2A12 THR 64 H 0.02 0.15 0.19 -0.55 8.28 8.09 1de2A12 THR 64 HA 0.04 0.16 0.90 -0.75 4.39 4.74 1de2A12 THR 64 HB -0.00 -0.05 -0.02 -0.04 4.32 4.21 1de2A12 THR 64 HG23 0.03 -0.05 0.07 -0.04 1.22 1.23 1de2A12 MET 65 H 0.09 0.14 0.15 -0.55 8.47 8.31 1de2A12 MET 65 HA 0.06 0.15 0.80 -0.75 4.52 4.78 1de2A12 MET 65 HB2 0.15 -0.03 0.11 -0.04 2.15 2.34 1de2A12 MET 65 HB3 -0.02 -0.06 0.19 -0.04 2.03 2.10 1de2A12 MET 65 HG2 -0.14 -0.04 -0.09 -0.04 2.63 2.31 1de2A12 MET 65 HG3 0.03 0.06 -0.00 -0.04 2.56 2.61 1de2A12 MET 65 HE3 0.02 0.05 -0.29 -0.04 2.10 1.83 1de2A12 PRO 66 HA 0.03 0.38 0.55 -0.51 4.44 4.88 1de2A12 PRO 66 HB2 0.11 0.09 -0.19 -0.04 2.28 2.25 1de2A12 PRO 66 HB3 0.11 -0.03 -0.17 -0.04 2.02 1.88 1de2A12 PRO 66 HG2 0.16 0.03 -0.09 -0.04 2.03 2.09 1de2A12 PRO 66 HG3 0.20 -0.06 0.00 -0.04 2.03 2.13 1de2A12 PRO 66 HD2 0.07 0.00 0.19 -0.04 3.68 3.90 1de2A12 PRO 66 HD3 0.11 0.08 0.47 -0.04 3.65 4.27 1de2A12 GLN 67 H 0.09 0.60 0.36 -0.55 8.47 8.97 1de2A12 GLN 67 HA 0.04 0.12 0.76 -0.75 4.36 4.53 1de2A12 GLN 67 HB2 0.27 -0.03 0.19 -0.04 2.15 2.54 1de2A12 GLN 67 HB3 0.27 0.08 0.00 -0.04 2.02 2.33 1de2A12 GLN 67 HG2 0.09 0.32 0.04 -0.04 2.40 2.82 1de2A12 GLN 67 HG3 0.15 -0.05 -0.01 -0.04 2.39 2.44 1de2A12 GLN 67 HE21 0.07 -0.15 -0.09 -0.04 6.97 6.76 1de2A12 GLN 67 HE22 0.04 0.09 -0.03 -0.04 7.69 7.74 1de2A12 VAL 68 H -0.13 0.30 0.33 -0.55 8.24 8.19 1de2A12 VAL 68 HA -0.02 0.56 1.26 -0.75 4.13 5.17 1de2A12 VAL 68 HB -0.20 -0.10 0.07 -0.04 2.12 1.85 1de2A12 VAL 68 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.78 1de2A12 VAL 68 HG23 -0.02 -0.04 -0.26 -0.04 0.95 0.59 1de2A12 PHE 69 H 0.09 0.48 0.31 -0.55 8.34 8.67 1de2A12 PHE 69 HA 0.01 -0.04 0.80 -0.75 4.62 4.63 1de2A12 PHE 69 HB2 -0.12 -0.01 0.03 -0.04 3.15 3.01 1de2A12 PHE 69 HB3 -0.02 0.08 -0.14 -0.04 3.06 2.94 1de2A12 PHE 69 HD2 -0.04 0.15 -0.20 -0.04 7.28 7.16 1de2A12 PHE 69 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.37 1de2A12 PHE 69 HZ -0.15 -0.01 -0.06 -0.04 7.32 7.07 1de2A12 ALA 70 H 0.05 0.74 -0.10 -0.55 8.40 8.54 1de2A12 ALA 70 HA -0.15 0.09 0.31 -0.75 4.34 3.84 1de2A12 ALA 70 HB3 -0.06 -0.04 0.16 -0.04 1.41 1.42 1de2A12 PRO 71 HA -0.16 0.26 0.01 -0.51 4.44 4.05 1de2A12 PRO 71 HB2 -0.14 0.01 -0.07 -0.04 2.28 2.04 1de2A12 PRO 71 HB3 -0.18 0.12 0.04 -0.04 2.02 1.97 1de2A12 PRO 71 HG2 -0.32 0.07 0.05 -0.04 2.03 1.78 1de2A12 PRO 71 HG3 -0.84 -0.02 0.04 -0.04 2.03 1.17 1de2A12 PRO 71 HD2 -0.24 0.07 0.17 -0.04 3.68 3.64 1de2A12 PRO 71 HD3 -0.84 0.14 0.18 -0.04 3.65 3.09 1de2A12 ASP 72 H -0.07 -0.10 -0.49 -0.55 8.40 7.19 1de2A12 ASP 72 HA -0.03 0.26 0.79 -0.75 4.63 4.90 1de2A12 ASP 72 HB2 -0.01 -0.09 -0.05 -0.04 2.71 2.51 1de2A12 ASP 72 HB3 -0.01 0.04 0.05 -0.04 2.70 2.73 1de2A12 GLY 73 H 0.00 -0.04 -0.33 -0.55 8.43 7.52 1de2A12 GLY 73 HA2 0.04 0.08 0.15 -0.51 4.01 3.77 1de2A12 GLY 73 HA3 0.02 0.23 0.76 -0.51 4.01 4.51 1de2A12 SER 74 H 0.04 -0.01 -0.05 -0.55 8.46 7.90 1de2A12 SER 74 HA 0.10 0.10 0.42 -0.75 4.49 4.36 1de2A12 SER 74 HB2 0.00 0.09 0.04 -0.04 3.95 4.05 1de2A12 SER 74 HB3 0.04 0.07 0.09 -0.04 3.93 4.08 1de2A12 HIS 75 H 0.26 0.19 0.31 -0.55 8.41 8.63 1de2A12 HIS 75 HA -0.35 0.00 0.57 -0.75 4.63 4.09 1de2A12 HIS 75 HB2 0.17 0.12 0.18 -0.04 3.26 3.70 1de2A12 HIS 75 HB3 -0.05 -0.00 0.14 -0.04 3.20 3.24 1de2A12 HIS 75 HD2 -2.28 0.21 0.21 -0.04 6.97 5.06 1de2A12 HIS 75 HE1 -0.13 -0.05 -0.03 -0.04 7.75 7.49 1de2A12 ILE 76 H -0.68 0.26 0.27 -0.55 8.25 7.55 1de2A12 ILE 76 HA -0.40 0.23 0.91 -0.75 4.18 4.17 1de2A12 ILE 76 HB -0.43 -0.03 -0.08 -0.04 1.89 1.30 1de2A12 ILE 76 HG12 -1.08 0.04 -0.07 -0.04 1.49 0.35 1de2A12 ILE 76 HG13 -0.35 0.15 -0.36 -0.04 1.21 0.61 1de2A12 ILE 76 HG23 -0.72 -0.01 -0.14 -0.04 0.93 0.02 1de2A12 ILE 76 HD13 -0.14 -0.05 -0.21 -0.04 0.88 0.44 1de2A12 GLY 77 H -0.79 0.27 0.27 -0.55 8.43 7.63 1de2A12 GLY 77 HA2 -0.47 0.05 0.32 -0.51 4.01 3.40 1de2A12 GLY 77 HA3 -0.30 0.13 0.91 -0.51 4.01 4.25 1de2A12 GLY 78 H -0.10 0.04 0.11 -0.55 8.43 7.94 1de2A12 GLY 78 HA2 -0.01 0.38 0.81 -0.51 4.01 4.68 1de2A12 GLY 78 HA3 -0.00 -0.04 0.44 -0.51 4.01 3.90 1de2A12 PHE 79 H 0.15 0.15 0.16 -0.55 8.34 8.24 1de2A12 PHE 79 HA 0.03 0.24 0.61 -0.75 4.62 4.74 1de2A12 PHE 79 HB2 0.16 0.07 0.10 -0.04 3.15 3.44 1de2A12 PHE 79 HB3 0.18 -0.07 0.19 -0.04 3.06 3.31 1de2A12 PHE 79 HD2 0.18 -0.01 -0.01 -0.04 7.28 7.40 1de2A12 PHE 79 HE2 0.01 0.07 -0.14 -0.04 7.38 7.28 1de2A12 PHE 79 HZ -0.01 0.07 -0.09 -0.04 7.32 7.25 1de2A12 ASP 80 H 0.12 0.09 0.10 -0.55 8.40 8.16 1de2A12 ASP 80 HA -0.22 0.14 0.37 -0.75 4.63 4.17 1de2A12 ASP 80 HB2 0.07 0.00 0.14 -0.04 2.71 2.88 1de2A12 ASP 80 HB3 -0.01 -0.03 0.08 -0.04 2.70 2.70 1de2A12 GLN 81 H -0.06 -0.04 -0.23 -0.55 8.47 7.60 1de2A12 GLN 81 HA -0.07 0.13 0.36 -0.75 4.36 4.03 1de2A12 GLN 81 HB2 -0.08 -0.16 0.12 -0.04 2.15 1.99 1de2A12 GLN 81 HB3 -0.15 0.08 -0.03 -0.04 2.02 1.89 1de2A12 GLN 81 HG2 -0.12 0.34 0.09 -0.04 2.40 2.66 1de2A12 GLN 81 HG3 -0.06 -0.01 0.07 -0.04 2.39 2.35 1de2A12 GLN 81 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 1de2A12 GLN 81 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 1de2A12 LEU 82 H -0.11 0.04 -0.72 -0.55 8.37 7.03 1de2A12 LEU 82 HA -0.17 0.08 0.26 -0.75 4.35 3.77 1de2A12 LEU 82 HB2 -0.15 0.09 -0.03 -0.04 1.64 1.51 1de2A12 LEU 82 HB3 -0.06 0.00 0.22 -0.04 1.64 1.77 1de2A12 LEU 82 HG -0.08 -0.02 -0.09 -0.04 1.64 1.41 1de2A12 LEU 82 HD13 0.24 -0.01 -0.30 -0.04 0.93 0.82 1de2A12 LEU 82 HD23 -0.62 -0.01 -0.13 -0.04 0.89 0.09 1de2A12 ARG 83 H -0.21 0.72 -0.07 -0.55 8.46 8.35 1de2A12 ARG 83 HA 0.08 0.04 0.32 -0.75 4.34 4.03 1de2A12 ARG 83 HB2 -0.53 -0.01 0.09 -0.04 1.90 1.41 1de2A12 ARG 83 HB3 -0.24 0.08 0.09 -0.04 1.80 1.69 1de2A12 ARG 83 HG2 -0.10 0.01 -0.13 -0.04 1.67 1.41 1de2A12 ARG 83 HG3 -0.08 0.02 0.05 -0.04 1.67 1.61 1de2A12 ARG 83 HD2 -0.19 -0.01 -0.02 -0.04 3.22 2.96 1de2A12 ARG 83 HD3 -0.29 -0.05 -0.03 -0.04 3.22 2.81 1de2A12 GLU 84 H -0.07 0.32 -0.53 -0.55 8.60 7.77 1de2A12 GLU 84 HA -0.03 -0.01 0.41 -0.75 4.29 3.91 1de2A12 GLU 84 HB2 -0.05 0.01 0.10 -0.04 2.09 2.12 1de2A12 GLU 84 HB3 -0.03 0.14 0.05 -0.04 1.99 2.11 1de2A12 GLU 84 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.28 1de2A12 GLU 84 HG3 -0.03 -0.07 -0.00 -0.04 2.34 2.20 1de2A12 TYR 85 H 0.02 0.33 -0.21 -0.55 8.29 7.88 1de2A12 TYR 85 HA -0.11 -0.03 0.37 -0.75 4.56 4.04 1de2A12 TYR 85 HB2 -0.19 -0.04 0.10 -0.04 3.06 2.89 1de2A12 TYR 85 HB3 -0.32 0.10 0.25 -0.04 2.98 2.97 1de2A12 TYR 85 HD2 -0.65 0.02 -0.06 -0.04 7.15 6.42 1de2A12 TYR 85 HE2 -0.22 -0.03 -0.04 -0.04 6.85 6.52 1de2A12 PHE 86 H 0.01 0.36 -0.39 -0.55 8.34 7.77 1de2A12 PHE 86 HA -0.27 0.03 0.52 -0.75 4.62 4.15 1de2A12 PHE 86 HB2 -0.08 -0.03 0.13 -0.04 3.15 3.13 1de2A12 PHE 86 HB3 -0.08 0.09 -0.04 -0.04 3.06 2.98 1de2A12 PHE 86 HD2 -0.09 -0.02 -0.11 -0.04 7.28 7.02 1de2A12 PHE 86 HE2 -0.09 -0.04 -0.08 -0.04 7.38 7.13 1de2A12 PHE 86 HZ -0.60 0.01 -0.05 -0.04 7.32 6.64 1de2A12 LYS 87 H 0.08 0.62 0.08 -0.55 8.42 8.64 1de2A12 LYS 87 HA -0.00 -0.04 0.20 -0.75 4.32 3.73 1de2A12 LYS 87 HB2 -0.04 0.20 -0.56 -0.04 1.87 1.44 1de2A12 LYS 87 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.79 1de2A12 LYS 87 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.35 1de2A12 LYS 87 HG3 -0.02 0.12 0.03 -0.04 1.46 1.55 1de2A12 LYS 87 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1de2A12 LYS 87 HD3 -0.02 -0.09 0.01 -0.04 1.68 1.54 1de2A12 LYS 87 HE2 -0.02 -0.09 -0.00 -0.04 2.99 2.84 1de2A12 LYS 87 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.92