============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 68.543 -30.929 24.803 -99.200 -91.000 PHE 16 1.000 70.091 -28.544 32.975 -99.200 -91.000 TYR 17 0.840 70.637 -37.017 31.964 -99.200 -91.000 PHE 32 1.000 60.535 -29.530 22.037 -99.200 -91.000 PHE 38 1.000 65.162 -27.292 35.404 -99.200 -91.000 PHE 39 1.000 68.246 -35.522 37.298 -99.200 -91.000 HIS 59 0.900 47.594 -30.598 29.737 -99.200 -91.000 TRP 60 1.040 50.586 -33.533 27.521 -99.200 -91.000 TRP6 60 1.020 49.691 -34.196 25.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2pP1 MET 1 HA 0.00 0.05 0.21 -0.75 4.52 4.03 2i2pP1 MET 1 HB2 -0.00 0.00 0.11 -0.04 2.15 2.22 2i2pP1 MET 1 HB3 -0.01 -0.16 0.18 -0.04 2.03 2.00 2i2pP1 MET 1 HG2 -0.00 -0.02 0.07 -0.04 2.63 2.63 2i2pP1 MET 1 HG3 -0.01 0.04 0.09 -0.04 2.56 2.63 2i2pP1 MET 1 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 2i2pP1 VAL 2 H -0.02 0.08 0.09 -0.55 8.24 7.83 2i2pP1 VAL 2 HA -0.11 0.19 0.44 -0.75 4.13 3.90 2i2pP1 VAL 2 HB -0.14 -0.03 0.02 -0.04 2.12 1.94 2i2pP1 VAL 2 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 2i2pP1 VAL 2 HG23 -0.55 -0.01 -0.17 -0.04 0.95 0.18 2i2pP1 THR 3 H -0.15 0.57 0.36 -0.55 8.28 8.50 2i2pP1 THR 3 HA -0.06 -0.11 0.35 -0.75 4.39 3.82 2i2pP1 THR 3 HB -0.02 -0.07 0.03 -0.04 4.32 4.21 2i2pP1 THR 3 HG23 -0.04 0.08 -0.22 -0.04 1.22 1.00 2i2pP1 ILE 4 H -0.03 0.14 -0.11 -0.55 8.25 7.69 2i2pP1 ILE 4 HA -0.05 0.30 0.75 -0.75 4.18 4.43 2i2pP1 ILE 4 HB -0.00 -0.05 0.19 -0.04 1.89 1.99 2i2pP1 ILE 4 HG12 0.03 0.06 -0.01 -0.04 1.49 1.54 2i2pP1 ILE 4 HG13 -0.05 -0.05 -0.16 -0.04 1.21 0.90 2i2pP1 ILE 4 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 2i2pP1 ILE 4 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 2i2pP1 ARG 5 H -0.01 0.43 0.15 -0.55 8.46 8.48 2i2pP1 ARG 5 HA -0.01 0.04 0.92 -0.75 4.34 4.54 2i2pP1 ARG 5 HB2 0.00 -0.11 0.21 -0.04 1.90 1.96 2i2pP1 ARG 5 HB3 -0.01 -0.00 -0.00 -0.04 1.80 1.74 2i2pP1 ARG 5 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 2i2pP1 ARG 5 HG3 0.01 0.03 -0.21 -0.04 1.67 1.46 2i2pP1 ARG 5 HD2 0.00 0.07 0.04 -0.04 3.22 3.29 2i2pP1 ARG 5 HD3 -0.00 -0.06 0.02 -0.04 3.22 3.14 2i2pP1 LEU 6 H 0.02 0.11 0.17 -0.55 8.37 8.12 2i2pP1 LEU 6 HA 0.08 0.18 0.72 -0.75 4.35 4.59 2i2pP1 LEU 6 HB2 0.01 -0.07 -0.04 -0.04 1.64 1.50 2i2pP1 LEU 6 HB3 0.07 0.01 0.01 -0.04 1.64 1.69 2i2pP1 LEU 6 HG 0.35 -0.05 -0.20 -0.04 1.64 1.70 2i2pP1 LEU 6 HD13 0.18 0.02 -0.26 -0.04 0.93 0.84 2i2pP1 LEU 6 HD23 -0.23 0.00 -0.11 -0.04 0.89 0.52 2i2pP1 ALA 7 H 0.12 0.09 -0.01 -0.55 8.40 8.05 2i2pP1 ALA 7 HA -0.03 0.17 0.83 -0.75 4.34 4.56 2i2pP1 ALA 7 HB3 -0.10 0.07 0.01 -0.04 1.41 1.35 2i2pP1 ARG 8 H -0.08 0.17 0.04 -0.55 8.46 8.05 2i2pP1 ARG 8 HA -0.33 -0.08 0.40 -0.75 4.34 3.58 2i2pP1 ARG 8 HB2 -0.27 -0.01 0.05 -0.04 1.90 1.64 2i2pP1 ARG 8 HB3 -0.17 0.03 0.11 -0.04 1.80 1.73 2i2pP1 ARG 8 HG2 -0.20 0.10 -0.21 -0.04 1.67 1.32 2i2pP1 ARG 8 HG3 -0.47 -0.20 -0.05 -0.04 1.67 0.91 2i2pP1 ARG 8 HD2 -0.39 -0.02 -0.04 -0.04 3.22 2.73 2i2pP1 ARG 8 HD3 -0.14 0.01 -0.03 -0.04 3.22 3.02 2i2pP1 HIS 9 H -0.04 0.28 0.09 -0.55 8.41 8.20 2i2pP1 HIS 9 HA -0.05 0.15 0.78 -0.75 4.63 4.75 2i2pP1 HIS 9 HB2 0.09 0.15 0.06 -0.04 3.26 3.52 2i2pP1 HIS 9 HB3 -0.01 -0.07 0.16 -0.04 3.20 3.23 2i2pP1 HIS 9 HD2 0.02 0.01 -0.08 -0.04 6.97 6.87 2i2pP1 HIS 9 HE1 -0.10 -0.04 -0.04 -0.04 7.75 7.53 2i2pP1 GLY 10 H -0.08 -0.15 0.09 -0.55 8.43 7.74 2i2pP1 GLY 10 HA2 0.02 0.19 0.79 -0.51 4.01 4.50 2i2pP1 GLY 10 HA3 0.02 -0.11 0.53 -0.51 4.01 3.94 2i2pP1 ALA 11 H -0.03 0.11 0.17 -0.55 8.40 8.10 2i2pP1 ALA 11 HA -0.03 0.02 0.32 -0.75 4.34 3.89 2i2pP1 ALA 11 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 2i2pP1 LYS 12 H -0.03 0.07 0.12 -0.55 8.42 8.03 2i2pP1 LYS 12 HA -0.03 0.08 0.36 -0.75 4.32 3.97 2i2pP1 LYS 12 HB2 -0.02 0.01 0.13 -0.04 1.87 1.95 2i2pP1 LYS 12 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 2i2pP1 LYS 12 HG2 -0.02 -0.08 0.09 -0.04 1.46 1.41 2i2pP1 LYS 12 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 2i2pP1 LYS 12 HD2 -0.01 0.01 -0.13 -0.04 1.69 1.52 2i2pP1 LYS 12 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 2i2pP1 LYS 12 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 2i2pP1 LYS 12 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2i2pP1 LYS 13 H -0.02 0.12 0.08 -0.55 8.42 8.05 2i2pP1 LYS 13 HA -0.00 -0.01 0.39 -0.75 4.32 3.95 2i2pP1 LYS 13 HB2 -0.01 0.25 -0.07 -0.04 1.87 2.00 2i2pP1 LYS 13 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 2i2pP1 LYS 13 HG2 -0.01 -0.09 -0.11 -0.04 1.46 1.22 2i2pP1 LYS 13 HG3 -0.01 0.01 -0.09 -0.04 1.46 1.34 2i2pP1 LYS 13 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2i2pP1 LYS 13 HD3 0.00 0.01 0.08 -0.04 1.68 1.73 2i2pP1 LYS 13 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2i2pP1 LYS 13 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2i2pP1 ARG 14 H -0.02 0.61 -1.10 -0.55 8.46 7.40 2i2pP1 ARG 14 HA -0.00 0.19 0.79 -0.75 4.34 4.57 2i2pP1 ARG 14 HB2 -0.01 -0.08 0.09 -0.04 1.90 1.86 2i2pP1 ARG 14 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 2i2pP1 ARG 14 HG2 -0.00 0.04 -0.14 -0.04 1.67 1.53 2i2pP1 ARG 14 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.59 2i2pP1 ARG 14 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2i2pP1 ARG 14 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2i2pP1 PRO 15 HA -0.12 0.03 0.41 -0.51 4.44 4.26 2i2pP1 PRO 15 HB2 -0.57 -0.08 -0.05 -0.04 2.28 1.53 2i2pP1 PRO 15 HB3 -0.19 0.02 -0.02 -0.04 2.02 1.79 2i2pP1 PRO 15 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 2i2pP1 PRO 15 HG3 0.05 0.01 0.01 -0.04 2.03 2.06 2i2pP1 PRO 15 HD2 0.00 0.24 0.13 -0.04 3.68 4.01 2i2pP1 PRO 15 HD3 -0.02 0.00 -0.52 -0.04 3.65 3.08 2i2pP1 PHE 16 H -0.07 -0.08 0.20 -0.55 8.34 7.84 2i2pP1 PHE 16 HA -0.10 0.23 0.90 -0.75 4.62 4.90 2i2pP1 PHE 16 HB2 -0.10 0.06 -0.05 -0.04 3.15 3.02 2i2pP1 PHE 16 HB3 -0.08 -0.03 0.05 -0.04 3.06 2.96 2i2pP1 PHE 16 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.08 2i2pP1 PHE 16 HE2 -0.21 -0.02 -0.04 -0.04 7.38 7.07 2i2pP1 PHE 16 HZ -0.96 -0.08 -0.07 -0.04 7.32 6.17 2i2pP1 TYR 17 H 0.05 0.23 0.06 -0.55 8.29 8.09 2i2pP1 TYR 17 HA 0.03 0.01 0.41 -0.75 4.56 4.26 2i2pP1 TYR 17 HB2 0.08 0.10 -0.02 -0.04 3.06 3.18 2i2pP1 TYR 17 HB3 0.07 -0.12 -0.09 -0.04 2.98 2.80 2i2pP1 TYR 17 HD2 -0.13 0.05 -0.10 -0.04 7.15 6.93 2i2pP1 TYR 17 HE2 -0.03 0.06 -0.05 -0.04 6.85 6.80 2i2pP1 GLN 18 H 0.20 0.12 0.10 -0.55 8.47 8.34 2i2pP1 GLN 18 HA 0.27 0.03 0.80 -0.75 4.36 4.70 2i2pP1 GLN 18 HB2 0.37 0.05 -0.19 -0.04 2.15 2.34 2i2pP1 GLN 18 HB3 0.30 0.02 0.14 -0.04 2.02 2.44 2i2pP1 GLN 18 HG2 0.23 -0.04 -0.09 -0.04 2.40 2.47 2i2pP1 GLN 18 HG3 0.27 0.18 -0.10 -0.04 2.39 2.70 2i2pP1 GLN 18 HE21 0.17 -0.05 -0.06 -0.04 6.97 6.99 2i2pP1 GLN 18 HE22 0.27 0.03 -0.08 -0.04 7.69 7.88 2i2pP1 VAL 19 H 0.19 0.09 -0.00 -0.55 8.24 7.96 2i2pP1 VAL 19 HA 0.09 0.19 0.60 -0.75 4.13 4.26 2i2pP1 VAL 19 HB 0.05 0.02 -0.11 -0.04 2.12 2.04 2i2pP1 VAL 19 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 2i2pP1 VAL 19 HG23 0.09 0.04 -0.23 -0.04 0.95 0.81 2i2pP1 VAL 20 H 0.06 0.57 0.32 -0.55 8.24 8.65 2i2pP1 VAL 20 HA 0.10 -0.10 0.78 -0.75 4.13 4.14 2i2pP1 VAL 20 HB 0.21 0.08 -0.26 -0.04 2.12 2.10 2i2pP1 VAL 20 HG13 0.10 0.03 -0.17 -0.04 0.97 0.89 2i2pP1 VAL 20 HG23 0.37 0.00 -0.60 -0.04 0.95 0.68 2i2pP1 VAL 21 H -0.02 0.57 0.25 -0.55 8.24 8.48 2i2pP1 VAL 21 HA -0.16 0.29 0.73 -0.75 4.13 4.24 2i2pP1 VAL 21 HB -0.41 -0.07 0.27 -0.04 2.12 1.86 2i2pP1 VAL 21 HG13 -1.14 -0.02 -0.15 -0.04 0.97 -0.38 2i2pP1 VAL 21 HG23 -0.17 0.00 -0.02 -0.04 0.95 0.72 2i2pP1 ALA 22 H -0.11 0.65 0.44 -0.55 8.40 8.83 2i2pP1 ALA 22 HA -0.10 -0.02 0.84 -0.75 4.34 4.30 2i2pP1 ALA 22 HB3 0.04 0.02 -0.00 -0.04 1.41 1.43 2i2pP1 ASP 23 H -0.03 0.11 0.06 -0.55 8.40 8.00 2i2pP1 ASP 23 HA -0.06 0.11 0.43 -0.75 4.63 4.36 2i2pP1 ASP 23 HB2 -0.03 0.03 0.01 -0.04 2.71 2.68 2i2pP1 ASP 23 HB3 -0.01 -0.00 0.00 -0.04 2.70 2.65 2i2pP1 SER 24 H -0.02 0.17 -0.01 -0.55 8.46 8.05 2i2pP1 SER 24 HA -0.02 0.14 0.46 -0.75 4.49 4.32 2i2pP1 SER 24 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2i2pP1 SER 24 HB3 -0.01 0.28 0.18 -0.04 3.93 4.34 2i2pP1 ARG 25 H -0.01 0.05 -0.06 -0.55 8.46 7.89 2i2pP1 ARG 25 HA -0.00 0.18 0.51 -0.75 4.34 4.27 2i2pP1 ARG 25 HB2 0.00 -0.03 0.03 -0.04 1.90 1.87 2i2pP1 ARG 25 HB3 0.00 0.01 0.13 -0.04 1.80 1.91 2i2pP1 ARG 25 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 2i2pP1 ARG 25 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.61 2i2pP1 ARG 25 HD2 -0.00 0.05 0.04 -0.04 3.22 3.27 2i2pP1 ARG 25 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.13 2i2pP1 ASN 26 H -0.00 0.29 -1.02 -0.55 8.53 7.25 2i2pP1 ASN 26 HA 0.01 -0.02 0.56 -0.75 4.76 4.56 2i2pP1 ASN 26 HB2 0.00 0.32 -0.03 -0.04 2.88 3.13 2i2pP1 ASN 26 HB3 0.01 0.17 -0.12 -0.04 2.79 2.81 2i2pP1 ASN 26 HD21 0.03 -0.10 -0.18 -0.04 7.03 6.75 2i2pP1 ASN 26 HD22 0.02 -0.14 -0.02 -0.04 7.74 7.56 2i2pP1 ALA 27 H 0.01 -0.04 0.11 -0.55 8.40 7.92 2i2pP1 ALA 27 HA -0.01 0.13 0.33 -0.75 4.34 4.04 2i2pP1 ALA 27 HB3 -0.01 -0.06 0.15 -0.04 1.41 1.45 2i2pP1 ARG 28 H -0.02 0.07 0.13 -0.55 8.46 8.09 2i2pP1 ARG 28 HA -0.03 0.12 0.40 -0.75 4.34 4.08 2i2pP1 ARG 28 HB2 -0.07 0.05 0.03 -0.04 1.90 1.88 2i2pP1 ARG 28 HB3 -0.03 0.02 0.15 -0.04 1.80 1.89 2i2pP1 ARG 28 HG2 -0.03 -0.06 0.13 -0.04 1.67 1.68 2i2pP1 ARG 28 HG3 -0.06 -0.28 0.08 -0.04 1.67 1.38 2i2pP1 ARG 28 HD2 -0.05 0.08 -0.01 -0.04 3.22 3.20 2i2pP1 ARG 28 HD3 -0.04 0.02 0.03 -0.04 3.22 3.19 2i2pP1 ASN 29 H -0.06 -0.02 -0.10 -0.55 8.53 7.81 2i2pP1 ASN 29 HA -0.08 0.27 0.58 -0.75 4.76 4.77 2i2pP1 ASN 29 HB2 -0.14 -0.00 0.02 -0.04 2.88 2.72 2i2pP1 ASN 29 HB3 -0.30 0.05 0.01 -0.04 2.79 2.51 2i2pP1 ASN 29 HD21 -0.20 0.01 -0.04 -0.04 7.03 6.75 2i2pP1 ASN 29 HD22 -0.18 -0.02 -0.07 -0.04 7.74 7.43 2i2pP1 GLY 30 H -0.03 0.00 -0.30 -0.55 8.43 7.56 2i2pP1 GLY 30 HA2 -0.06 0.17 0.53 -0.51 4.01 4.15 2i2pP1 GLY 30 HA3 -0.01 -0.12 0.33 -0.51 4.01 3.70 2i2pP1 ARG 31 H 0.04 -0.01 0.08 -0.55 8.46 8.02 2i2pP1 ARG 31 HA 0.19 0.05 0.36 -0.75 4.34 4.18 2i2pP1 ARG 31 HB2 0.06 0.00 0.13 -0.04 1.90 2.04 2i2pP1 ARG 31 HB3 0.05 -0.07 0.10 -0.04 1.80 1.83 2i2pP1 ARG 31 HG2 0.06 -0.03 -0.26 -0.04 1.67 1.40 2i2pP1 ARG 31 HG3 0.07 0.05 -0.00 -0.04 1.67 1.74 2i2pP1 ARG 31 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.14 2i2pP1 ARG 31 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 2i2pP1 PHE 32 H 0.41 0.25 0.19 -0.55 8.34 8.65 2i2pP1 PHE 32 HA -0.04 -0.04 0.53 -0.75 4.62 4.31 2i2pP1 PHE 32 HB2 -0.01 -0.08 -0.20 -0.04 3.15 2.81 2i2pP1 PHE 32 HB3 0.01 0.22 -0.45 -0.04 3.06 2.81 2i2pP1 PHE 32 HD2 0.03 -0.13 -0.10 -0.04 7.28 7.04 2i2pP1 PHE 32 HE2 0.03 -0.06 -0.06 -0.04 7.38 7.25 2i2pP1 PHE 32 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 2i2pP1 ILE 33 H -0.10 0.55 0.31 -0.55 8.25 8.47 2i2pP1 ILE 33 HA -0.19 0.08 0.66 -0.75 4.18 3.97 2i2pP1 ILE 33 HB -0.32 0.13 0.26 -0.04 1.89 1.91 2i2pP1 ILE 33 HG12 -0.29 -0.02 -0.02 -0.04 1.49 1.11 2i2pP1 ILE 33 HG13 -0.11 -0.02 -0.02 -0.04 1.21 1.02 2i2pP1 ILE 33 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 2i2pP1 ILE 33 HD13 -0.20 -0.05 -0.07 -0.04 0.88 0.52 2i2pP1 GLU 34 H -0.14 0.28 0.18 -0.55 8.60 8.37 2i2pP1 GLU 34 HA -0.18 0.11 0.56 -0.75 4.29 4.03 2i2pP1 GLU 34 HB2 0.09 0.02 -0.13 -0.04 2.09 2.03 2i2pP1 GLU 34 HB3 0.02 0.10 0.05 -0.04 1.99 2.12 2i2pP1 GLU 34 HG2 0.20 0.07 -0.21 -0.04 2.34 2.36 2i2pP1 GLU 34 HG3 -0.01 -0.15 -0.15 -0.04 2.34 1.99 2i2pP1 ARG 35 H 0.13 0.17 0.08 -0.55 8.46 8.29 2i2pP1 ARG 35 HA 0.19 0.05 0.64 -0.75 4.34 4.47 2i2pP1 ARG 35 HB2 0.33 0.02 0.03 -0.04 1.90 2.24 2i2pP1 ARG 35 HB3 0.22 -0.07 0.15 -0.04 1.80 2.06 2i2pP1 ARG 35 HG2 0.19 0.06 -0.42 -0.04 1.67 1.46 2i2pP1 ARG 35 HG3 0.22 0.10 -0.13 -0.04 1.67 1.83 2i2pP1 ARG 35 HD2 0.27 0.00 -0.12 -0.04 3.22 3.33 2i2pP1 ARG 35 HD3 0.19 -0.01 -0.05 -0.04 3.22 3.31 2i2pP1 VAL 36 H 0.10 0.23 0.19 -0.55 8.24 8.22 2i2pP1 VAL 36 HA 0.09 0.06 0.90 -0.75 4.13 4.42 2i2pP1 VAL 36 HB 0.11 -0.02 -0.07 -0.04 2.12 2.10 2i2pP1 VAL 36 HG13 0.06 -0.02 0.00 -0.04 0.97 0.97 2i2pP1 VAL 36 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 2i2pP1 GLY 37 H 0.07 0.11 -0.06 -0.55 8.43 8.00 2i2pP1 GLY 37 HA2 -0.13 -0.10 0.18 -0.51 4.01 3.45 2i2pP1 GLY 37 HA3 -0.10 -0.02 0.20 -0.51 4.01 3.58 2i2pP1 PHE 38 H -0.54 0.04 -0.16 -0.55 8.34 7.13 2i2pP1 PHE 38 HA 0.10 -0.03 0.60 -0.75 4.62 4.54 2i2pP1 PHE 38 HB2 -0.02 0.04 0.18 -0.04 3.15 3.31 2i2pP1 PHE 38 HB3 0.18 0.13 -0.10 -0.04 3.06 3.23 2i2pP1 PHE 38 HD2 0.06 0.06 -0.21 -0.04 7.28 7.14 2i2pP1 PHE 38 HE2 0.11 0.03 -0.17 -0.04 7.38 7.30 2i2pP1 PHE 38 HZ 0.11 0.01 -0.06 -0.04 7.32 7.34 2i2pP1 PHE 39 H 0.23 0.31 -0.02 -0.55 8.34 8.31 2i2pP1 PHE 39 HA 0.07 -0.00 0.49 -0.75 4.62 4.42 2i2pP1 PHE 39 HB2 -0.03 0.24 0.12 -0.04 3.15 3.44 2i2pP1 PHE 39 HB3 -0.01 -0.14 -0.30 -0.04 3.06 2.57 2i2pP1 PHE 39 HD2 -0.10 -0.04 -0.11 -0.04 7.28 6.99 2i2pP1 PHE 39 HE2 -0.20 -0.00 -0.14 -0.04 7.38 7.00 2i2pP1 PHE 39 HZ -0.08 0.01 -0.08 -0.04 7.32 7.13 2i2pP1 ASN 40 H 0.05 0.39 0.27 -0.55 8.53 8.69 2i2pP1 ASN 40 HA -0.64 0.22 1.02 -0.75 4.76 4.60 2i2pP1 ASN 40 HB2 -0.18 -0.09 0.08 -0.04 2.88 2.65 2i2pP1 ASN 40 HB3 0.02 0.14 0.32 -0.04 2.79 3.23 2i2pP1 ASN 40 HD21 0.10 0.00 -0.04 -0.04 7.03 7.05 2i2pP1 ASN 40 HD22 0.10 -0.02 0.05 -0.04 7.74 7.83 2i2pP1 PRO 41 HA -0.11 0.06 0.51 -0.51 4.44 4.39 2i2pP1 PRO 41 HB2 -0.08 0.07 0.26 -0.04 2.28 2.49 2i2pP1 PRO 41 HB3 -0.06 -0.00 0.09 -0.04 2.02 2.01 2i2pP1 PRO 41 HG2 -0.19 -0.02 0.04 -0.04 2.03 1.82 2i2pP1 PRO 41 HG3 -1.97 -0.02 -0.09 -0.04 2.03 -0.08 2i2pP1 PRO 41 HD2 -0.29 0.35 0.30 -0.04 3.68 4.00 2i2pP1 PRO 41 HD3 -0.87 0.40 0.27 -0.04 3.65 3.41 2i2pP1 ILE 42 H -0.01 0.27 0.06 -0.55 8.25 8.03 2i2pP1 ILE 42 HA 0.01 0.21 0.84 -0.75 4.18 4.48 2i2pP1 ILE 42 HB 0.02 0.00 0.14 -0.04 1.89 2.01 2i2pP1 ILE 42 HG12 -0.01 -0.08 -0.58 -0.04 1.49 0.78 2i2pP1 ILE 42 HG13 0.03 -0.02 -0.10 -0.04 1.21 1.08 2i2pP1 ILE 42 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.88 2i2pP1 ILE 42 HD13 0.01 0.09 -0.01 -0.04 0.88 0.93 2i2pP1 ALA 43 H 0.03 0.29 0.15 -0.55 8.40 8.32 2i2pP1 ALA 43 HA 0.04 0.04 0.33 -0.75 4.34 3.99 2i2pP1 ALA 43 HB3 0.02 0.09 0.22 -0.04 1.41 1.71 2i2pP1 SER 44 H 0.02 0.20 0.12 -0.55 8.46 8.25 2i2pP1 SER 44 HA 0.02 0.04 0.33 -0.75 4.49 4.12 2i2pP1 SER 44 HB2 0.02 -0.06 -0.29 -0.04 3.95 3.57 2i2pP1 SER 44 HB3 0.02 0.15 0.09 -0.04 3.93 4.15 2i2pP1 GLU 45 H 0.03 -0.05 -0.65 -0.55 8.60 7.37 2i2pP1 GLU 45 HA 0.03 0.01 0.25 -0.75 4.29 3.83 2i2pP1 GLU 45 HB2 0.02 -0.04 -0.07 -0.04 2.09 1.96 2i2pP1 GLU 45 HB3 0.02 0.17 -0.04 -0.04 1.99 2.10 2i2pP1 GLU 45 HG2 0.02 -0.08 -0.03 -0.04 2.34 2.21 2i2pP1 GLU 45 HG3 0.02 0.02 -0.00 -0.04 2.34 2.34 2i2pP1 LYS 46 H 0.04 0.21 -0.09 -0.55 8.42 8.03 2i2pP1 LYS 46 HA 0.03 0.25 0.91 -0.75 4.32 4.75 2i2pP1 LYS 46 HB2 0.04 -0.05 0.15 -0.04 1.87 1.97 2i2pP1 LYS 46 HB3 0.03 0.06 -0.04 -0.04 1.79 1.80 2i2pP1 LYS 46 HG2 0.06 0.23 0.06 -0.04 1.46 1.77 2i2pP1 LYS 46 HG3 0.06 -0.07 0.05 -0.04 1.46 1.45 2i2pP1 LYS 46 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 2i2pP1 LYS 46 HD3 0.04 -0.10 0.05 -0.04 1.68 1.63 2i2pP1 LYS 46 HE2 0.07 0.04 0.15 -0.04 2.99 3.21 2i2pP1 LYS 46 HE3 0.06 -0.05 0.08 -0.04 2.99 3.04 2i2pP1 GLU 47 H 0.03 0.22 -0.33 -0.55 8.60 7.98 2i2pP1 GLU 47 HA 0.03 0.02 0.35 -0.75 4.29 3.94 2i2pP1 GLU 47 HB2 0.04 0.01 0.28 -0.04 2.09 2.38 2i2pP1 GLU 47 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 2i2pP1 GLU 47 HG2 0.03 0.00 -0.48 -0.04 2.34 1.85 2i2pP1 GLU 47 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.25 2i2pP1 GLU 48 H 0.05 0.59 0.28 -0.55 8.60 8.98 2i2pP1 GLU 48 HA 0.05 0.20 0.76 -0.75 4.29 4.55 2i2pP1 GLU 48 HB2 0.05 0.05 -0.03 -0.04 2.09 2.12 2i2pP1 GLU 48 HB3 0.08 0.04 0.15 -0.04 1.99 2.22 2i2pP1 GLU 48 HG2 0.07 -0.54 0.14 -0.04 2.34 1.97 2i2pP1 GLU 48 HG3 0.04 0.16 0.04 -0.04 2.34 2.53 2i2pP1 GLY 49 H 0.13 -0.02 0.14 -0.55 8.43 8.13 2i2pP1 GLY 49 HA2 0.19 0.03 0.33 -0.51 4.01 4.05 2i2pP1 GLY 49 HA3 0.12 0.27 0.91 -0.51 4.01 4.80 2i2pP1 THR 50 H 0.11 0.01 -0.01 -0.55 8.28 7.84 2i2pP1 THR 50 HA 0.21 0.01 0.58 -0.75 4.39 4.43 2i2pP1 THR 50 HB 0.11 0.01 0.07 -0.04 4.32 4.47 2i2pP1 THR 50 HG23 0.17 0.03 0.08 -0.04 1.22 1.46 2i2pP1 ARG 51 H -0.45 0.04 -0.02 -0.55 8.46 7.47 2i2pP1 ARG 51 HA -0.13 0.12 0.44 -0.75 4.34 4.02 2i2pP1 ARG 51 HB2 -0.45 0.02 0.12 -0.04 1.90 1.56 2i2pP1 ARG 51 HB3 -0.51 -0.04 0.11 -0.04 1.80 1.32 2i2pP1 ARG 51 HG2 -0.07 0.08 0.09 -0.04 1.67 1.73 2i2pP1 ARG 51 HG3 -0.09 0.08 0.08 -0.04 1.67 1.70 2i2pP1 ARG 51 HD2 -0.05 0.14 0.13 -0.04 3.22 3.39 2i2pP1 ARG 51 HD3 -0.12 -0.93 0.31 -0.04 3.22 2.44 2i2pP1 LEU 52 H -0.16 -0.17 0.21 -0.55 8.37 7.70 2i2pP1 LEU 52 HA -0.11 0.15 0.35 -0.75 4.35 3.98 2i2pP1 LEU 52 HB2 -0.08 0.43 -0.22 -0.04 1.64 1.73 2i2pP1 LEU 52 HB3 -0.06 -0.14 -0.20 -0.04 1.64 1.20 2i2pP1 LEU 52 HG -0.06 0.04 -0.15 -0.04 1.64 1.43 2i2pP1 LEU 52 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.62 2i2pP1 LEU 52 HD23 -0.03 0.05 0.05 -0.04 0.89 0.92 2i2pP1 ASP 53 H -0.07 -0.06 0.17 -0.55 8.40 7.90 2i2pP1 ASP 53 HA -0.01 0.04 0.36 -0.75 4.63 4.26 2i2pP1 ASP 53 HB2 0.02 0.29 -0.17 -0.04 2.71 2.80 2i2pP1 ASP 53 HB3 0.03 -0.05 0.20 -0.04 2.70 2.84 2i2pP1 LEU 54 H -0.01 0.10 -0.09 -0.55 8.37 7.82 2i2pP1 LEU 54 HA 0.01 0.13 0.26 -0.75 4.35 3.99 2i2pP1 LEU 54 HB2 -0.00 -0.09 0.12 -0.04 1.64 1.63 2i2pP1 LEU 54 HB3 0.00 0.08 -0.02 -0.04 1.64 1.67 2i2pP1 LEU 54 HG -0.01 0.06 0.02 -0.04 1.64 1.67 2i2pP1 LEU 54 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.78 2i2pP1 LEU 54 HD23 -0.01 0.05 0.06 -0.04 0.89 0.94 2i2pP1 ASP 55 H 0.01 0.07 -0.18 -0.55 8.40 7.76 2i2pP1 ASP 55 HA 0.02 0.06 0.34 -0.75 4.63 4.30 2i2pP1 ASP 55 HB2 0.00 0.06 -0.02 -0.04 2.71 2.71 2i2pP1 ASP 55 HB3 0.01 0.04 0.08 -0.04 2.70 2.78 2i2pP1 ARG 56 H 0.05 0.43 -0.28 -0.55 8.46 8.10 2i2pP1 ARG 56 HA 0.12 0.04 0.48 -0.75 4.34 4.22 2i2pP1 ARG 56 HB2 0.07 0.01 0.17 -0.04 1.90 2.10 2i2pP1 ARG 56 HB3 0.13 0.04 -0.05 -0.04 1.80 1.88 2i2pP1 ARG 56 HG2 0.16 -0.01 0.05 -0.04 1.67 1.83 2i2pP1 ARG 56 HG3 0.06 -0.04 0.01 -0.04 1.67 1.67 2i2pP1 ARG 56 HD2 0.11 -0.01 -0.04 -0.04 3.22 3.24 2i2pP1 ARG 56 HD3 0.21 -0.00 -0.11 -0.04 3.22 3.28 2i2pP1 ILE 57 H 0.08 0.43 -0.06 -0.55 8.25 8.15 2i2pP1 ILE 57 HA 0.12 -0.01 0.36 -0.75 4.18 3.89 2i2pP1 ILE 57 HB 0.05 0.04 0.20 -0.04 1.89 2.13 2i2pP1 ILE 57 HG12 0.04 0.10 0.03 -0.04 1.49 1.62 2i2pP1 ILE 57 HG13 0.02 -0.07 -0.00 -0.04 1.21 1.11 2i2pP1 ILE 57 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 2i2pP1 ILE 57 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 2i2pP1 ALA 58 H 0.07 0.33 -0.10 -0.55 8.40 8.15 2i2pP1 ALA 58 HA 0.06 -0.01 0.36 -0.75 4.34 4.00 2i2pP1 ALA 58 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 2i2pP1 HIS 59 H 0.16 0.30 -0.39 -0.55 8.41 7.94 2i2pP1 HIS 59 HA -0.08 -0.01 0.33 -0.75 4.63 4.10 2i2pP1 HIS 59 HB2 -0.03 -0.02 0.16 -0.04 3.26 3.33 2i2pP1 HIS 59 HB3 0.06 0.37 0.19 -0.04 3.20 3.77 2i2pP1 HIS 59 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.91 2i2pP1 HIS 59 HE1 -0.30 -0.02 0.02 -0.04 7.75 7.40 2i2pP1 TRP 60 H 0.20 0.44 -0.38 -0.55 7.97 7.67 2i2pP1 TRP 60 HA -0.24 0.19 1.03 -0.75 4.62 4.84 2i2pP1 TRP 60 HB2 -0.05 0.13 0.12 -0.04 3.23 3.39 2i2pP1 TRP 60 HB3 -0.07 -0.12 -0.06 -0.04 3.23 2.95 2i2pP1 TRP 60 HD1 0.03 0.09 -0.07 -0.04 7.22 7.23 2i2pP1 TRP 60 HE1 0.05 -0.00 -0.06 -0.04 10.20 10.15 2i2pP1 TRP 60 HE3 -0.09 -0.09 0.01 -0.04 7.59 7.38 2i2pP1 TRP 60 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 2i2pP1 TRP 60 HZ3 -0.05 -0.01 -0.02 -0.04 7.13 7.01 2i2pP1 TRP 60 HH2 -0.03 0.00 -0.02 -0.04 7.19 7.10 2i2pP1 VAL 61 H 0.15 0.45 0.18 -0.55 8.24 8.47 2i2pP1 VAL 61 HA 0.10 -0.15 0.37 -0.75 4.13 3.70 2i2pP1 VAL 61 HB 0.04 0.03 0.06 -0.04 2.12 2.21 2i2pP1 VAL 61 HG13 0.07 0.07 0.05 -0.04 0.97 1.12 2i2pP1 VAL 61 HG23 0.04 0.02 -0.02 -0.04 0.95 0.96 2i2pP1 GLY 62 H 0.01 0.27 -0.78 -0.55 8.43 7.38 2i2pP1 GLY 62 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 2i2pP1 GLY 62 HA3 -0.04 0.01 0.19 -0.51 4.01 3.67 2i2pP1 GLN 63 H 0.03 0.58 -0.19 -0.55 8.47 8.34 2i2pP1 GLN 63 HA 0.01 0.12 0.72 -0.75 4.36 4.45 2i2pP1 GLN 63 HB2 0.15 -0.04 0.21 -0.04 2.15 2.42 2i2pP1 GLN 63 HB3 0.08 -0.02 0.05 -0.04 2.02 2.09 2i2pP1 GLN 63 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 2i2pP1 GLN 63 HG3 -0.03 0.01 -0.00 -0.04 2.39 2.33 2i2pP1 GLN 63 HE21 -0.16 0.03 -0.05 -0.04 6.97 6.75 2i2pP1 GLN 63 HE22 -0.09 0.00 -0.11 -0.04 7.69 7.46 2i2pP1 GLY 64 H 0.13 0.05 0.03 -0.55 8.43 8.09 2i2pP1 GLY 64 HA2 0.04 0.22 0.51 -0.51 4.01 4.27 2i2pP1 GLY 64 HA3 0.05 -0.01 0.31 -0.51 4.01 3.85 2i2pP1 ALA 65 H 0.11 0.17 -0.08 -0.55 8.40 8.05 2i2pP1 ALA 65 HA 0.02 0.26 0.28 -0.75 4.34 4.14 2i2pP1 ALA 65 HB3 0.10 -0.04 -0.04 -0.04 1.41 1.40 2i2pP1 THR 66 H -0.00 0.68 0.41 -0.55 8.28 8.82 2i2pP1 THR 66 HA 0.01 0.09 0.38 -0.75 4.39 4.11 2i2pP1 THR 66 HB -0.01 -0.09 0.16 -0.04 4.32 4.35 2i2pP1 THR 66 HG23 0.00 0.01 0.01 -0.04 1.22 1.21 2i2pP1 ILE 67 H 0.01 0.73 0.04 -0.55 8.25 8.48 2i2pP1 ILE 67 HA -0.01 -0.10 0.35 -0.75 4.18 3.66 2i2pP1 ILE 67 HB 0.01 -0.06 0.14 -0.04 1.89 1.93 2i2pP1 ILE 67 HG12 -0.02 0.12 -0.15 -0.04 1.49 1.40 2i2pP1 ILE 67 HG13 -0.01 0.08 -0.00 -0.04 1.21 1.23 2i2pP1 ILE 67 HG23 0.00 0.04 0.15 -0.04 0.93 1.09 2i2pP1 ILE 67 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.70 2i2pP1 SER 68 H -0.02 0.10 0.15 -0.55 8.46 8.14 2i2pP1 SER 68 HA -0.02 0.15 0.37 -0.75 4.49 4.24 2i2pP1 SER 68 HB2 -0.02 -0.12 0.21 -0.04 3.95 3.97 2i2pP1 SER 68 HB3 -0.02 0.14 0.17 -0.04 3.93 4.18 2i2pP1 ASP 69 H -0.03 0.13 0.16 -0.55 8.40 8.11 2i2pP1 ASP 69 HA -0.03 0.18 0.42 -0.75 4.63 4.44 2i2pP1 ASP 69 HB2 -0.04 0.07 0.05 -0.04 2.71 2.75 2i2pP1 ASP 69 HB3 -0.03 0.09 0.15 -0.04 2.70 2.87 2i2pP1 ARG 70 H -0.06 0.14 0.07 -0.55 8.46 8.06 2i2pP1 ARG 70 HA -0.12 0.09 0.33 -0.75 4.34 3.88 2i2pP1 ARG 70 HB2 -0.09 0.02 0.13 -0.04 1.90 1.91 2i2pP1 ARG 70 HB3 -0.10 -0.06 0.03 -0.04 1.80 1.63 2i2pP1 ARG 70 HG2 -0.21 0.01 -0.07 -0.04 1.67 1.37 2i2pP1 ARG 70 HG3 -0.27 0.03 -0.12 -0.04 1.67 1.26 2i2pP1 ARG 70 HD2 -0.14 -0.01 0.02 -0.04 3.22 3.05 2i2pP1 ARG 70 HD3 -0.11 0.00 0.01 -0.04 3.22 3.08 2i2pP1 VAL 71 H -0.07 0.04 -0.37 -0.55 8.24 7.28 2i2pP1 VAL 71 HA -0.10 0.05 0.33 -0.75 4.13 3.66 2i2pP1 VAL 71 HB -0.03 -0.07 -0.05 -0.04 2.12 1.93 2i2pP1 VAL 71 HG13 -0.03 0.09 -0.05 -0.04 0.97 0.94 2i2pP1 VAL 71 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.79 2i2pP1 ALA 72 H -0.05 0.52 -0.17 -0.55 8.40 8.16 2i2pP1 ALA 72 HA -0.03 -0.04 0.43 -0.75 4.34 3.94 2i2pP1 ALA 72 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 2i2pP1 ALA 73 H -0.08 0.54 -0.29 -0.55 8.40 8.02 2i2pP1 ALA 73 HA -0.06 -0.00 0.44 -0.75 4.34 3.96 2i2pP1 ALA 73 HB3 -0.10 0.03 0.05 -0.04 1.41 1.35 2i2pP1 LEU 74 H -0.13 0.42 -0.23 -0.55 8.37 7.88 2i2pP1 LEU 74 HA -0.18 -0.03 0.36 -0.75 4.35 3.76 2i2pP1 LEU 74 HB2 -0.10 0.16 0.16 -0.04 1.64 1.81 2i2pP1 LEU 74 HB3 -0.14 -0.00 0.04 -0.04 1.64 1.49 2i2pP1 LEU 74 HG -0.19 0.11 0.17 -0.04 1.64 1.69 2i2pP1 LEU 74 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.75 2i2pP1 LEU 74 HD23 -0.54 -0.04 -0.07 -0.04 0.89 0.19 2i2pP1 ILE 75 H -0.06 0.34 -0.21 -0.55 8.25 7.77 2i2pP1 ILE 75 HA -0.04 -0.05 0.30 -0.75 4.18 3.64 2i2pP1 ILE 75 HB -0.03 0.05 0.02 -0.04 1.89 1.89 2i2pP1 ILE 75 HG12 -0.02 -0.07 0.07 -0.04 1.49 1.42 2i2pP1 ILE 75 HG13 -0.04 0.12 0.18 -0.04 1.21 1.43 2i2pP1 ILE 75 HG23 -0.01 -0.04 0.03 -0.04 0.93 0.87 2i2pP1 ILE 75 HD13 -0.02 -0.01 0.09 -0.04 0.88 0.90 2i2pP1 LYS 76 H -0.05 0.23 -0.34 -0.55 8.42 7.71 2i2pP1 LYS 76 HA -0.03 -0.01 0.53 -0.75 4.32 4.05 2i2pP1 LYS 76 HB2 -0.04 0.03 0.11 -0.04 1.87 1.93 2i2pP1 LYS 76 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 2i2pP1 LYS 76 HG2 -0.04 0.18 0.20 -0.04 1.46 1.76 2i2pP1 LYS 76 HG3 -0.03 -0.07 0.04 -0.04 1.46 1.36 2i2pP1 LYS 76 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 2i2pP1 LYS 76 HD3 -0.03 -0.08 -0.15 -0.04 1.68 1.38 2i2pP1 LYS 76 HE2 -0.03 0.48 0.14 -0.04 2.99 3.54 2i2pP1 LYS 76 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.85 2i2pP1 GLU 77 H -0.07 0.76 0.15 -0.55 8.60 8.90 2i2pP1 GLU 77 HA -0.04 -0.07 0.34 -0.75 4.29 3.76 2i2pP1 GLU 77 HB2 -0.11 0.05 0.10 -0.04 2.09 2.09 2i2pP1 GLU 77 HB3 -0.07 -0.09 0.02 -0.04 1.99 1.80 2i2pP1 GLU 77 HG2 -0.08 -0.08 0.01 -0.04 2.34 2.15 2i2pP1 GLU 77 HG3 -0.08 0.13 0.10 -0.04 2.34 2.45 2i2pP1 VAL 78 H -0.05 0.53 -0.48 -0.55 8.24 7.69 2i2pP1 VAL 78 HA -0.02 0.06 0.80 -0.75 4.13 4.22 2i2pP1 VAL 78 HB -0.04 0.03 -0.00 -0.04 2.12 2.07 2i2pP1 VAL 78 HG13 -0.04 0.05 -0.22 -0.04 0.97 0.71 2i2pP1 VAL 78 HG23 -0.02 -0.04 0.01 -0.04 0.95 0.85 2i2pP1 ASN 79 H -0.01 0.10 0.11 -0.55 8.53 8.19 2i2pP1 ASN 79 HA -0.01 0.06 0.41 -0.75 4.76 4.46 2i2pP1 ASN 79 HB2 -0.01 0.03 0.22 -0.04 2.88 3.08 2i2pP1 ASN 79 HB3 -0.01 -0.30 0.15 -0.04 2.79 2.59 2i2pP1 ASN 79 HD21 0.00 -0.01 0.05 -0.04 7.03 7.02 2i2pP1 ASN 79 HD22 0.00 0.02 0.08 -0.04 7.74 7.79 2i2pP1 LYS 80 H -0.02 0.44 0.51 -0.55 8.42 8.80 2i2pP1 LYS 80 HA -0.01 -0.01 0.52 -0.75 4.32 4.06 2i2pP1 LYS 80 HB2 -0.02 0.62 0.22 -0.04 1.87 2.65 2i2pP1 LYS 80 HB3 -0.01 -0.08 0.17 -0.04 1.79 1.83 2i2pP1 LYS 80 HG2 -0.01 -0.05 -0.21 -0.04 1.46 1.16 2i2pP1 LYS 80 HG3 -0.01 -0.09 0.07 -0.04 1.46 1.39 2i2pP1 LYS 80 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.51 2i2pP1 LYS 80 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.54 2i2pP1 LYS 80 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2i2pP1 LYS 80 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2i2pP1 ALA 81 H -0.01 0.10 -0.06 -0.55 8.40 7.89 2i2pP1 ALA 81 HA -0.00 0.20 0.76 -0.75 4.34 4.54 2i2pP1 ALA 81 HB3 -0.01 0.01 0.05 -0.04 1.41 1.43 2i2pP1 ALA 82 H -0.01 0.16 -0.68 -0.55 8.40 7.33 2i2pP1 ALA 82 HA -0.00 0.21 0.51 -0.75 4.34 4.30 2i2pP1 ALA 82 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33