============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 6.957 29.286 22.528 -99.200 -91.000 PHE 19 1.000 5.243 22.846 27.878 -99.200 -91.000 PHE 29 1.000 4.110 24.334 21.293 -99.200 -91.000 PHE 35 1.000 -2.372 36.981 15.698 -99.200 -91.000 HIS 37 0.900 3.617 34.528 18.144 -99.200 -91.000 PHE 41 1.000 9.997 20.945 19.974 -99.200 -91.000 PHE 70 1.000 3.955 22.100 15.064 -99.200 -91.000 TYR 80 0.840 11.952 16.398 23.215 -99.200 -91.000 PHE 82 1.000 9.089 25.105 23.704 -99.200 -91.000 TYR 83 0.840 14.606 28.557 17.900 -99.200 -91.000 HIS 87 0.900 7.614 37.192 17.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pndA1 ILE 1 HA -0.13 -0.14 0.24 -0.75 4.18 3.40 1pndA1 ILE 1 HB -0.12 -0.04 0.04 -0.04 1.89 1.74 1pndA1 ILE 1 HG12 -0.41 0.12 -0.30 -0.04 1.49 0.86 1pndA1 ILE 1 HG13 -0.19 -0.07 0.04 -0.04 1.21 0.96 1pndA1 ILE 1 HG23 -0.26 0.01 -0.09 -0.04 0.93 0.54 1pndA1 ILE 1 HD13 -0.33 -0.02 -0.07 -0.04 0.88 0.42 1pndA1 ASP 2 H -0.15 0.07 0.13 -0.55 8.40 7.90 1pndA1 ASP 2 HA -0.18 0.22 0.93 -0.75 4.63 4.84 1pndA1 ASP 2 HB2 -0.09 -0.05 0.12 -0.04 2.71 2.65 1pndA1 ASP 2 HB3 -0.07 0.02 -0.03 -0.04 2.70 2.58 1pndA1 VAL 3 H -0.20 0.79 0.35 -0.55 8.24 8.63 1pndA1 VAL 3 HA -0.12 0.36 0.97 -0.75 4.13 4.58 1pndA1 VAL 3 HB -0.43 -0.08 -0.00 -0.04 2.12 1.57 1pndA1 VAL 3 HG13 0.34 0.01 -0.29 -0.04 0.97 0.99 1pndA1 VAL 3 HG23 -0.70 0.01 -0.37 -0.04 0.95 -0.15 1pndA1 LEU 4 H 0.03 0.71 0.28 -0.55 8.37 8.85 1pndA1 LEU 4 HA 0.05 0.15 0.72 -0.75 4.35 4.52 1pndA1 LEU 4 HB2 0.04 -0.13 0.03 -0.04 1.64 1.54 1pndA1 LEU 4 HB3 0.04 0.18 -0.11 -0.04 1.64 1.72 1pndA1 LEU 4 HG 0.01 0.09 0.06 -0.04 1.64 1.76 1pndA1 LEU 4 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 1pndA1 LEU 4 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1pndA1 LEU 5 H 0.07 0.65 0.19 -0.55 8.37 8.72 1pndA1 LEU 5 HA -0.28 0.09 0.57 -0.75 4.35 3.98 1pndA1 LEU 5 HB2 0.12 -0.15 0.06 -0.04 1.64 1.63 1pndA1 LEU 5 HB3 -0.42 0.00 -0.08 -0.04 1.64 1.09 1pndA1 LEU 5 HG 0.18 0.02 -0.39 -0.04 1.64 1.42 1pndA1 LEU 5 HD13 0.16 -0.02 -0.36 -0.04 0.93 0.67 1pndA1 LEU 5 HD23 0.09 0.02 -0.32 -0.04 0.89 0.65 1pndA1 GLY 6 H -0.23 0.58 0.16 -0.55 8.43 8.39 1pndA1 GLY 6 HA2 -0.09 -0.03 0.52 -0.51 4.01 3.90 1pndA1 GLY 6 HA3 0.06 0.28 0.69 -0.51 4.01 4.53 1pndA1 ALA 7 H -0.02 0.64 0.18 -0.55 8.40 8.66 1pndA1 ALA 7 HA 0.02 0.21 0.57 -0.75 4.34 4.38 1pndA1 ALA 7 HB3 0.01 -0.03 0.05 -0.04 1.41 1.40 1pndA1 ASP 8 H 0.02 0.18 0.13 -0.55 8.40 8.19 1pndA1 ASP 8 HA 0.03 0.16 0.33 -0.75 4.63 4.40 1pndA1 ASP 8 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 1pndA1 ASP 8 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 1pndA1 ASP 9 H 0.01 -0.02 -0.42 -0.55 8.40 7.42 1pndA1 ASP 9 HA 0.00 0.28 0.84 -0.75 4.63 5.00 1pndA1 ASP 9 HB2 -0.00 0.06 0.15 -0.04 2.71 2.87 1pndA1 ASP 9 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 1pndA1 GLY 10 H 0.00 0.55 -0.42 -0.55 8.43 8.01 1pndA1 GLY 10 HA2 -0.02 0.05 0.18 -0.51 4.01 3.71 1pndA1 GLY 10 HA3 -0.03 0.13 0.52 -0.51 4.01 4.11 1pndA1 SER 11 H -0.01 -0.08 -0.37 -0.55 8.46 7.45 1pndA1 SER 11 HA -0.03 0.12 0.35 -0.75 4.49 4.18 1pndA1 SER 11 HB2 -0.01 -0.12 -0.05 -0.04 3.95 3.73 1pndA1 SER 11 HB3 -0.01 0.11 -0.16 -0.04 3.93 3.83 1pndA1 LEU 12 H -0.06 0.16 0.07 -0.55 8.37 8.00 1pndA1 LEU 12 HA -0.12 0.13 0.53 -0.75 4.35 4.13 1pndA1 LEU 12 HB2 -0.09 0.01 0.20 -0.04 1.64 1.72 1pndA1 LEU 12 HB3 -0.20 -0.00 0.13 -0.04 1.64 1.52 1pndA1 LEU 12 HG -0.14 -0.01 0.10 -0.04 1.64 1.55 1pndA1 LEU 12 HD13 -0.26 -0.01 0.07 -0.04 0.93 0.69 1pndA1 LEU 12 HD23 -0.33 0.02 -0.02 -0.04 0.89 0.52 1pndA1 ALA 13 H -0.11 0.35 0.28 -0.55 8.40 8.37 1pndA1 ALA 13 HA 0.01 0.16 0.65 -0.75 4.34 4.40 1pndA1 ALA 13 HB3 0.03 0.02 -0.21 -0.04 1.41 1.21 1pndA1 PHE 14 H 0.31 0.18 0.08 -0.55 8.34 8.37 1pndA1 PHE 14 HA 0.10 0.28 0.67 -0.75 4.62 4.92 1pndA1 PHE 14 HB2 0.24 -0.02 0.04 -0.04 3.15 3.37 1pndA1 PHE 14 HB3 0.35 0.19 -0.10 -0.04 3.06 3.46 1pndA1 PHE 14 HD2 0.27 0.07 -0.23 -0.04 7.28 7.34 1pndA1 PHE 14 HE2 -0.05 0.02 -0.37 -0.04 7.38 6.94 1pndA1 PHE 14 HZ -0.02 0.04 -0.35 -0.04 7.32 6.95 1pndA1 VAL 15 H 0.17 0.59 0.13 -0.55 8.24 8.58 1pndA1 VAL 15 HA 0.13 0.01 0.58 -0.75 4.13 4.10 1pndA1 VAL 15 HB 0.05 -0.02 0.13 -0.04 2.12 2.24 1pndA1 VAL 15 HG13 0.04 -0.01 -0.03 -0.04 0.97 0.92 1pndA1 VAL 15 HG23 0.05 0.02 -0.36 -0.04 0.95 0.62 1pndA1 PRO 16 HA 0.11 0.04 0.29 -0.51 4.44 4.37 1pndA1 PRO 16 HB2 0.23 0.09 -0.11 -0.04 2.28 2.45 1pndA1 PRO 16 HB3 0.08 0.01 0.10 -0.04 2.02 2.17 1pndA1 PRO 16 HG2 -0.22 0.03 -0.14 -0.04 2.03 1.67 1pndA1 PRO 16 HG3 -0.06 0.02 0.05 -0.04 2.03 2.00 1pndA1 PRO 16 HD2 -0.23 0.12 0.22 -0.04 3.68 3.75 1pndA1 PRO 16 HD3 -0.09 0.16 0.36 -0.04 3.65 4.04 1pndA1 SER 17 H 0.19 0.04 0.15 -0.55 8.46 8.29 1pndA1 SER 17 HA 0.39 0.19 0.80 -0.75 4.49 5.11 1pndA1 SER 17 HB2 0.08 0.10 0.35 -0.04 3.95 4.44 1pndA1 SER 17 HB3 0.22 0.12 0.20 -0.04 3.93 4.43 1pndA1 GLU 18 H 0.19 0.04 0.17 -0.55 8.60 8.44 1pndA1 GLU 18 HA -0.04 0.44 1.19 -0.75 4.29 5.12 1pndA1 GLU 18 HB2 0.06 -0.07 0.14 -0.04 2.09 2.17 1pndA1 GLU 18 HB3 0.02 0.03 -0.03 -0.04 1.99 1.96 1pndA1 GLU 18 HG2 -0.06 0.10 0.04 -0.04 2.34 2.37 1pndA1 GLU 18 HG3 -0.00 -0.07 -0.17 -0.04 2.34 2.05 1pndA1 PHE 19 H -0.31 0.56 0.37 -0.55 8.34 8.42 1pndA1 PHE 19 HA 0.04 0.07 0.65 -0.75 4.62 4.63 1pndA1 PHE 19 HB2 0.02 0.07 -0.00 -0.04 3.15 3.20 1pndA1 PHE 19 HB3 0.04 0.07 -0.15 -0.04 3.06 2.98 1pndA1 PHE 19 HD2 0.06 -0.04 -0.62 -0.04 7.28 6.64 1pndA1 PHE 19 HE2 0.12 0.05 -0.27 -0.04 7.38 7.24 1pndA1 PHE 19 HZ -0.10 -0.02 -0.22 -0.04 7.32 6.94 1pndA1 SER 20 H 0.16 0.20 0.21 -0.55 8.46 8.49 1pndA1 SER 20 HA 0.03 0.24 1.07 -0.75 4.49 5.08 1pndA1 SER 20 HB2 0.06 -0.05 0.10 -0.04 3.95 4.02 1pndA1 SER 20 HB3 0.04 0.07 0.06 -0.04 3.93 4.06 1pndA1 ILE 21 H 0.05 0.58 0.34 -0.55 8.25 8.67 1pndA1 ILE 21 HA 0.06 0.15 0.77 -0.75 4.18 4.41 1pndA1 ILE 21 HB 0.04 0.04 0.15 -0.04 1.89 2.08 1pndA1 ILE 21 HG12 0.04 -0.07 -0.17 -0.04 1.49 1.24 1pndA1 ILE 21 HG13 0.01 -0.01 -0.32 -0.04 1.21 0.85 1pndA1 ILE 21 HG23 0.19 0.01 -0.24 -0.04 0.93 0.84 1pndA1 ILE 21 HD13 -0.00 0.03 -0.11 -0.04 0.88 0.76 1pndA1 SER 22 H 0.02 0.13 0.17 -0.55 8.46 8.24 1pndA1 SER 22 HA 0.02 0.27 0.82 -0.75 4.49 4.84 1pndA1 SER 22 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 1pndA1 SER 22 HB3 0.01 0.09 0.12 -0.04 3.93 4.10 1pndA1 PRO 23 HA -0.01 0.21 0.59 -0.51 4.44 4.72 1pndA1 PRO 23 HB2 0.00 -0.05 0.09 -0.04 2.28 2.28 1pndA1 PRO 23 HB3 0.01 0.25 0.23 -0.04 2.02 2.46 1pndA1 PRO 23 HG2 0.01 -0.04 0.10 -0.04 2.03 2.06 1pndA1 PRO 23 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1pndA1 PRO 23 HD2 0.01 0.05 0.23 -0.04 3.68 3.94 1pndA1 PRO 23 HD3 0.02 0.27 0.12 -0.04 3.65 4.01 1pndA1 GLY 24 H -0.03 0.70 0.29 -0.55 8.43 8.85 1pndA1 GLY 24 HA2 -0.03 -0.05 0.18 -0.51 4.01 3.59 1pndA1 GLY 24 HA3 -0.02 0.04 0.21 -0.51 4.01 3.72 1pndA1 GLU 25 H -0.02 0.45 -0.37 -0.55 8.60 8.11 1pndA1 GLU 25 HA -0.03 0.00 0.56 -0.75 4.29 4.07 1pndA1 GLU 25 HB2 -0.01 -0.08 0.10 -0.04 2.09 2.06 1pndA1 GLU 25 HB3 -0.01 0.08 0.20 -0.04 1.99 2.22 1pndA1 GLU 25 HG2 -0.02 0.19 -0.18 -0.04 2.34 2.29 1pndA1 GLU 25 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.34 1pndA1 LYS 26 H -0.04 0.06 0.19 -0.55 8.42 8.07 1pndA1 LYS 26 HA -0.06 0.05 0.54 -0.75 4.32 4.09 1pndA1 LYS 26 HB2 -0.08 -0.02 -0.10 -0.04 1.87 1.64 1pndA1 LYS 26 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.72 1pndA1 LYS 26 HG2 -0.06 -0.04 0.05 -0.04 1.46 1.37 1pndA1 LYS 26 HG3 -0.08 0.09 -0.27 -0.04 1.46 1.16 1pndA1 LYS 26 HD2 -0.06 -0.01 -0.11 -0.04 1.69 1.46 1pndA1 LYS 26 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1pndA1 LYS 26 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1pndA1 LYS 26 HE3 -0.06 0.01 -0.11 -0.04 2.99 2.79 1pndA1 ILE 27 H -0.08 0.63 0.34 -0.55 8.25 8.58 1pndA1 ILE 27 HA -0.22 0.40 0.83 -0.75 4.18 4.43 1pndA1 ILE 27 HB -0.08 -0.06 0.13 -0.04 1.89 1.84 1pndA1 ILE 27 HG12 0.05 0.02 -0.13 -0.04 1.49 1.39 1pndA1 ILE 27 HG13 -0.02 0.08 -0.13 -0.04 1.21 1.09 1pndA1 ILE 27 HG23 -0.87 -0.02 -0.24 -0.04 0.93 -0.24 1pndA1 ILE 27 HD13 0.14 -0.04 -0.13 -0.04 0.88 0.82 1pndA1 VAL 28 H -0.25 0.81 0.21 -0.55 8.24 8.46 1pndA1 VAL 28 HA -0.08 0.21 1.15 -0.75 4.13 4.65 1pndA1 VAL 28 HB -0.10 -0.02 0.09 -0.04 2.12 2.05 1pndA1 VAL 28 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.67 1pndA1 VAL 28 HG23 -0.08 0.00 -0.22 -0.04 0.95 0.61 1pndA1 PHE 29 H 0.22 0.79 0.26 -0.55 8.34 9.06 1pndA1 PHE 29 HA 0.06 0.23 0.83 -0.75 4.62 4.99 1pndA1 PHE 29 HB2 0.22 -0.05 0.18 -0.04 3.15 3.45 1pndA1 PHE 29 HB3 0.16 -0.04 -0.12 -0.04 3.06 3.02 1pndA1 PHE 29 HD2 0.26 0.10 -0.12 -0.04 7.28 7.47 1pndA1 PHE 29 HE2 -0.14 0.02 -0.17 -0.04 7.38 7.05 1pndA1 PHE 29 HZ -0.67 -0.01 -0.18 -0.04 7.32 6.42 1pndA1 LYS 30 H 0.13 0.76 0.30 -0.55 8.42 9.06 1pndA1 LYS 30 HA 0.09 0.27 1.04 -0.75 4.32 4.97 1pndA1 LYS 30 HB2 0.02 -0.03 -0.20 -0.04 1.87 1.62 1pndA1 LYS 30 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 1pndA1 LYS 30 HG2 0.02 0.11 -0.33 -0.04 1.46 1.22 1pndA1 LYS 30 HG3 0.02 0.12 -0.19 -0.04 1.46 1.37 1pndA1 LYS 30 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.52 1pndA1 LYS 30 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 1pndA1 LYS 30 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1pndA1 LYS 30 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1pndA1 ASN 31 H 0.07 0.77 0.23 -0.55 8.53 9.05 1pndA1 ASN 31 HA 0.21 0.02 0.44 -0.75 4.76 4.68 1pndA1 ASN 31 HB2 -0.05 0.12 0.24 -0.04 2.88 3.14 1pndA1 ASN 31 HB3 -0.20 -0.11 -0.16 -0.04 2.79 2.27 1pndA1 ASN 31 HD21 0.05 0.24 -0.42 -0.04 7.03 6.86 1pndA1 ASN 31 HD22 -0.15 0.20 -0.30 -0.04 7.74 7.44 1pndA1 ASN 32 H 0.26 0.55 0.36 -0.55 8.53 9.16 1pndA1 ASN 32 HA 0.12 0.10 0.99 -0.75 4.76 5.20 1pndA1 ASN 32 HB2 0.08 -0.02 -0.07 -0.04 2.88 2.82 1pndA1 ASN 32 HB3 0.10 0.29 -0.02 -0.04 2.79 3.12 1pndA1 ASN 32 HD21 0.04 -0.19 -0.35 -0.04 7.03 6.49 1pndA1 ASN 32 HD22 0.05 0.59 -0.23 -0.04 7.74 8.10 1pndA1 ALA 33 H 0.25 0.57 0.36 -0.55 8.40 9.03 1pndA1 ALA 33 HA 0.13 0.11 0.73 -0.75 4.34 4.56 1pndA1 ALA 33 HB3 0.04 0.01 -0.15 -0.04 1.41 1.26 1pndA1 GLY 34 H -0.38 0.15 0.10 -0.55 8.43 7.76 1pndA1 GLY 34 HA2 -0.33 0.04 0.28 -0.51 4.01 3.50 1pndA1 GLY 34 HA3 -0.17 0.08 0.48 -0.51 4.01 3.89 1pndA1 PHE 35 H -0.75 -0.10 -0.53 -0.55 8.34 6.41 1pndA1 PHE 35 HA -0.96 0.14 0.08 -0.75 4.62 3.13 1pndA1 PHE 35 HB2 -0.11 0.08 -0.10 -0.04 3.15 2.98 1pndA1 PHE 35 HB3 -0.08 -0.04 -0.18 -0.04 3.06 2.71 1pndA1 PHE 35 HD2 -0.01 0.07 -0.38 -0.04 7.28 6.93 1pndA1 PHE 35 HE2 -0.00 0.14 -0.13 -0.04 7.38 7.35 1pndA1 PHE 35 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1pndA1 PRO 36 HA 0.10 0.16 0.43 -0.51 4.44 4.61 1pndA1 PRO 36 HB2 -0.01 -0.02 -0.15 -0.04 2.28 2.06 1pndA1 PRO 36 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 1pndA1 PRO 36 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.03 1pndA1 PRO 36 HG3 0.04 -0.01 0.05 -0.04 2.03 2.07 1pndA1 PRO 36 HD2 -0.03 0.09 0.32 -0.04 3.68 4.02 1pndA1 PRO 36 HD3 0.05 0.10 0.11 -0.04 3.65 3.87 1pndA1 HIS 37 H 0.10 0.49 0.30 -0.55 8.41 8.75 1pndA1 HIS 37 HA 0.04 0.16 0.74 -0.75 4.63 4.81 1pndA1 HIS 37 HB2 0.06 -0.06 -0.11 -0.04 3.26 3.12 1pndA1 HIS 37 HB3 -0.01 0.06 -0.09 -0.04 3.20 3.12 1pndA1 HIS 37 HD2 0.14 -0.11 -0.17 -0.04 6.97 6.79 1pndA1 HIS 37 HE1 -0.25 -0.03 -0.15 -0.04 7.75 7.27 1pndA1 ASN 38 H 0.06 0.16 0.18 -0.55 8.53 8.38 1pndA1 ASN 38 HA -0.06 0.13 0.55 -0.75 4.76 4.63 1pndA1 ASN 38 HB2 -0.18 -0.09 0.06 -0.04 2.88 2.63 1pndA1 ASN 38 HB3 -0.07 0.25 0.03 -0.04 2.79 2.96 1pndA1 ASN 38 HD21 -0.04 -0.07 0.03 -0.04 7.03 6.91 1pndA1 ASN 38 HD22 -0.06 0.51 -0.10 -0.04 7.74 8.05 1pndA1 ILE 39 H -0.34 0.24 0.03 -0.55 8.25 7.64 1pndA1 ILE 39 HA -0.16 0.27 0.87 -0.75 4.18 4.41 1pndA1 ILE 39 HB -0.64 -0.03 0.08 -0.04 1.89 1.25 1pndA1 ILE 39 HG12 -1.53 0.05 -0.18 -0.04 1.49 -0.20 1pndA1 ILE 39 HG13 -0.06 0.12 -0.38 -0.04 1.21 0.85 1pndA1 ILE 39 HG23 -1.20 0.00 -0.18 -0.04 0.93 -0.48 1pndA1 ILE 39 HD13 -0.07 -0.05 -0.25 -0.04 0.88 0.46 1pndA1 VAL 40 H -0.42 0.78 0.29 -0.55 8.24 8.34 1pndA1 VAL 40 HA -0.26 0.21 0.92 -0.75 4.13 4.25 1pndA1 VAL 40 HB -1.07 -0.01 0.07 -0.04 2.12 1.07 1pndA1 VAL 40 HG13 -0.22 0.00 -0.21 -0.04 0.97 0.50 1pndA1 VAL 40 HG23 -0.21 0.02 -0.31 -0.04 0.95 0.41 1pndA1 PHE 41 H 0.10 0.18 0.06 -0.55 8.34 8.13 1pndA1 PHE 41 HA 0.08 0.16 0.76 -0.75 4.62 4.87 1pndA1 PHE 41 HB2 0.06 -0.05 0.01 -0.04 3.15 3.13 1pndA1 PHE 41 HB3 0.13 0.08 -0.17 -0.04 3.06 3.06 1pndA1 PHE 41 HD2 0.16 0.01 -0.22 -0.04 7.28 7.19 1pndA1 PHE 41 HE2 0.11 0.10 -0.12 -0.04 7.38 7.43 1pndA1 PHE 41 HZ -0.04 0.01 -0.15 -0.04 7.32 7.10 1pndA1 ASP 42 H 0.19 0.77 0.32 -0.55 8.40 9.14 1pndA1 ASP 42 HA 0.25 -0.00 0.54 -0.75 4.63 4.66 1pndA1 ASP 42 HB2 0.28 0.06 0.01 -0.04 2.71 3.01 1pndA1 ASP 42 HB3 0.15 0.08 0.17 -0.04 2.70 3.07 1pndA1 GLU 43 H 0.12 0.17 0.19 -0.55 8.60 8.54 1pndA1 GLU 43 HA 0.09 0.12 0.17 -0.75 4.29 3.92 1pndA1 GLU 43 HB2 0.05 0.04 0.17 -0.04 2.09 2.30 1pndA1 GLU 43 HB3 0.07 0.01 0.15 -0.04 1.99 2.18 1pndA1 GLU 43 HG2 0.07 -0.05 0.12 -0.04 2.34 2.44 1pndA1 GLU 43 HG3 0.05 0.06 -0.11 -0.04 2.34 2.30 1pndA1 ASP 44 H 0.07 -0.01 -0.38 -0.55 8.40 7.53 1pndA1 ASP 44 HA 0.02 0.23 0.66 -0.75 4.63 4.78 1pndA1 ASP 44 HB2 0.03 -0.03 -0.03 -0.04 2.71 2.64 1pndA1 ASP 44 HB3 0.01 0.03 0.09 -0.04 2.70 2.80 1pndA1 SER 45 H 0.06 0.50 -0.33 -0.55 8.46 8.15 1pndA1 SER 45 HA -0.00 0.21 0.77 -0.75 4.49 4.71 1pndA1 SER 45 HB2 0.07 -0.02 0.19 -0.04 3.95 4.15 1pndA1 SER 45 HB3 0.02 -0.02 0.16 -0.04 3.93 4.05 1pndA1 ILE 46 H -0.03 0.33 -0.09 -0.55 8.25 7.91 1pndA1 ILE 46 HA -0.30 0.39 0.79 -0.75 4.18 4.31 1pndA1 ILE 46 HB -0.32 -0.02 0.03 -0.04 1.89 1.53 1pndA1 ILE 46 HG12 0.02 -0.03 -0.13 -0.04 1.49 1.32 1pndA1 ILE 46 HG13 -0.06 0.20 -0.29 -0.04 1.21 1.01 1pndA1 ILE 46 HG23 0.27 -0.01 -0.22 -0.04 0.93 0.93 1pndA1 ILE 46 HD13 0.05 -0.04 -0.21 -0.04 0.88 0.63 1pndA1 PRO 47 HA -0.13 0.03 0.52 -0.51 4.44 4.35 1pndA1 PRO 47 HB2 -0.13 -0.12 0.11 -0.04 2.28 2.10 1pndA1 PRO 47 HB3 -0.12 0.09 0.16 -0.04 2.02 2.11 1pndA1 PRO 47 HG2 -0.40 0.03 -0.14 -0.04 2.03 1.47 1pndA1 PRO 47 HG3 -0.33 0.07 -0.18 -0.04 2.03 1.55 1pndA1 PRO 47 HD2 -1.33 0.04 0.06 -0.04 3.68 2.41 1pndA1 PRO 47 HD3 -0.92 0.43 -0.07 -0.04 3.65 3.06 1pndA1 SER 48 H -0.06 0.11 0.20 -0.55 8.46 8.17 1pndA1 SER 48 HA -0.04 0.25 0.52 -0.75 4.49 4.47 1pndA1 SER 48 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.95 1pndA1 SER 48 HB3 -0.02 0.01 0.11 -0.04 3.93 3.99 1pndA1 GLY 49 H -0.03 -0.02 -0.33 -0.55 8.43 7.50 1pndA1 GLY 49 HA2 -0.01 0.20 0.67 -0.51 4.01 4.36 1pndA1 GLY 49 HA3 -0.01 -0.04 0.28 -0.51 4.01 3.73 1pndA1 VAL 50 H -0.04 0.37 -0.32 -0.55 8.24 7.70 1pndA1 VAL 50 HA 0.00 -0.01 0.31 -0.75 4.13 3.67 1pndA1 VAL 50 HB -0.05 0.21 -0.02 -0.04 2.12 2.22 1pndA1 VAL 50 HG13 0.06 -0.03 -0.32 -0.04 0.97 0.64 1pndA1 VAL 50 HG23 -0.01 -0.04 -0.02 -0.04 0.95 0.84 1pndA1 ASP 51 H 0.01 0.12 0.13 -0.55 8.40 8.12 1pndA1 ASP 51 HA 0.02 0.14 0.65 -0.75 4.63 4.68 1pndA1 ASP 51 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 1pndA1 ASP 51 HB3 0.01 -0.02 0.24 -0.04 2.70 2.90 1pndA1 ALA 52 H 0.04 0.29 0.16 -0.55 8.40 8.35 1pndA1 ALA 52 HA 0.05 0.11 0.29 -0.75 4.34 4.04 1pndA1 ALA 52 HB3 0.09 0.05 0.05 -0.04 1.41 1.56 1pndA1 SER 53 H 0.04 0.06 -0.33 -0.55 8.46 7.68 1pndA1 SER 53 HA 0.05 0.15 0.22 -0.75 4.49 4.16 1pndA1 SER 53 HB2 0.04 0.05 0.06 -0.04 3.95 4.05 1pndA1 SER 53 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 1pndA1 LYS 54 H 0.03 0.27 -0.32 -0.55 8.42 7.85 1pndA1 LYS 54 HA 0.04 0.12 0.67 -0.75 4.32 4.39 1pndA1 LYS 54 HB2 0.01 0.13 0.07 -0.04 1.87 2.04 1pndA1 LYS 54 HB3 0.01 0.00 0.11 -0.04 1.79 1.87 1pndA1 LYS 54 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 1pndA1 LYS 54 HG3 0.02 -0.10 0.06 -0.04 1.46 1.39 1pndA1 LYS 54 HD2 0.01 -0.04 0.07 -0.04 1.69 1.68 1pndA1 LYS 54 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1pndA1 LYS 54 HE2 0.01 0.00 0.03 -0.04 2.99 2.98 1pndA1 LYS 54 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1pndA1 ILE 55 H 0.06 0.28 -0.38 -0.55 8.25 7.65 1pndA1 ILE 55 HA 0.07 0.25 1.02 -0.75 4.18 4.76 1pndA1 ILE 55 HB -0.35 -0.03 -0.01 -0.04 1.89 1.46 1pndA1 ILE 55 HG12 -0.06 0.03 -0.08 -0.04 1.49 1.34 1pndA1 ILE 55 HG13 -0.13 0.07 -0.24 -0.04 1.21 0.88 1pndA1 ILE 55 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.60 1pndA1 ILE 55 HD13 -0.51 -0.03 -0.15 -0.04 0.88 0.16 1pndA1 SER 56 H 0.15 0.19 0.07 -0.55 8.46 8.32 1pndA1 SER 56 HA 0.28 0.30 0.79 -0.75 4.49 5.10 1pndA1 SER 56 HB2 0.01 0.10 0.28 -0.04 3.95 4.30 1pndA1 SER 56 HB3 0.70 -0.04 -0.06 -0.04 3.93 4.48 1pndA1 MET 57 H -0.42 0.53 0.33 -0.55 8.47 8.35 1pndA1 MET 57 HA -0.17 0.06 0.69 -0.75 4.52 4.34 1pndA1 MET 57 HB2 -0.35 0.03 0.05 -0.04 2.15 1.84 1pndA1 MET 57 HB3 -0.23 0.02 0.04 -0.04 2.03 1.82 1pndA1 MET 57 HG2 -0.61 0.02 -0.02 -0.04 2.63 1.98 1pndA1 MET 57 HG3 -1.67 0.03 0.04 -0.04 2.56 0.92 1pndA1 MET 57 HE3 -0.10 0.05 -0.24 -0.04 2.10 1.77 1pndA1 SER 58 H -0.06 0.06 0.16 -0.55 8.46 8.08 1pndA1 SER 58 HA -0.03 0.19 0.65 -0.75 4.49 4.54 1pndA1 SER 58 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 1pndA1 SER 58 HB3 -0.01 0.11 0.13 -0.04 3.93 4.12 1pndA1 GLU 59 H -0.01 0.13 0.15 -0.55 8.60 8.33 1pndA1 GLU 59 HA -0.03 0.12 0.31 -0.75 4.29 3.94 1pndA1 GLU 59 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 1pndA1 GLU 59 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 1pndA1 GLU 59 HG2 0.08 -0.00 0.02 -0.04 2.34 2.39 1pndA1 GLU 59 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 1pndA1 GLU 60 H -0.01 -0.06 -0.24 -0.55 8.60 7.75 1pndA1 GLU 60 HA -0.01 0.16 0.44 -0.75 4.29 4.12 1pndA1 GLU 60 HB2 -0.01 -0.04 -0.06 -0.04 2.09 1.94 1pndA1 GLU 60 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 1pndA1 GLU 60 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 1pndA1 GLU 60 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.30 1pndA1 ASP 61 H -0.03 -0.07 -0.25 -0.55 8.40 7.50 1pndA1 ASP 61 HA -0.02 0.03 0.47 -0.75 4.63 4.36 1pndA1 ASP 61 HB2 -0.08 0.11 0.05 -0.04 2.71 2.74 1pndA1 ASP 61 HB3 -0.05 0.06 -0.10 -0.04 2.70 2.56 1pndA1 LEU 62 H -0.01 0.18 0.19 -0.55 8.37 8.18 1pndA1 LEU 62 HA -0.02 0.24 0.87 -0.75 4.35 4.69 1pndA1 LEU 62 HB2 -0.00 -0.05 -0.13 -0.04 1.64 1.42 1pndA1 LEU 62 HB3 0.01 0.01 -0.27 -0.04 1.64 1.35 1pndA1 LEU 62 HG -0.02 0.13 -0.73 -0.04 1.64 0.97 1pndA1 LEU 62 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1pndA1 LEU 62 HD23 -0.03 0.01 -0.29 -0.04 0.89 0.54 1pndA1 LEU 63 H 0.03 0.84 0.29 -0.55 8.37 8.99 1pndA1 LEU 63 HA 0.03 0.09 0.76 -0.75 4.35 4.47 1pndA1 LEU 63 HB2 0.09 -0.02 0.17 -0.04 1.64 1.84 1pndA1 LEU 63 HB3 0.05 -0.01 0.02 -0.04 1.64 1.65 1pndA1 LEU 63 HG 0.03 0.02 -0.02 -0.04 1.64 1.63 1pndA1 LEU 63 HD13 0.14 0.00 -0.26 -0.04 0.93 0.78 1pndA1 LEU 63 HD23 0.09 0.01 -0.21 -0.04 0.89 0.74 1pndA1 ASN 64 H -0.00 0.14 0.17 -0.55 8.53 8.29 1pndA1 ASN 64 HA 0.06 0.17 0.86 -0.75 4.76 5.10 1pndA1 ASN 64 HB2 0.00 -0.01 0.02 -0.04 2.88 2.85 1pndA1 ASN 64 HB3 0.03 0.02 -0.01 -0.04 2.79 2.79 1pndA1 ASN 64 HD21 0.01 0.08 -0.06 -0.04 7.03 7.02 1pndA1 ASN 64 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1pndA1 ALA 65 H -0.10 0.03 0.06 -0.55 8.40 7.84 1pndA1 ALA 65 HA -0.26 0.26 0.98 -0.75 4.34 4.56 1pndA1 ALA 65 HB3 -0.11 0.02 -0.04 -0.04 1.41 1.24 1pndA1 LYS 66 H -0.59 0.13 0.09 -0.55 8.42 7.49 1pndA1 LYS 66 HA -0.65 0.06 0.21 -0.75 4.32 3.18 1pndA1 LYS 66 HB2 -0.32 -0.01 0.07 -0.04 1.87 1.57 1pndA1 LYS 66 HB3 -0.15 -0.03 0.11 -0.04 1.79 1.68 1pndA1 LYS 66 HG2 -0.05 0.02 -0.06 -0.04 1.46 1.34 1pndA1 LYS 66 HG3 0.00 0.09 0.00 -0.04 1.46 1.52 1pndA1 LYS 66 HD2 0.19 0.03 0.05 -0.04 1.69 1.92 1pndA1 LYS 66 HD3 0.05 -0.08 0.01 -0.04 1.68 1.62 1pndA1 LYS 66 HE2 0.04 -0.08 0.02 -0.04 2.99 2.93 1pndA1 LYS 66 HE3 0.04 0.01 0.05 -0.04 2.99 3.05 1pndA1 GLY 67 H -0.11 0.67 0.25 -0.55 8.43 8.70 1pndA1 GLY 67 HA2 -0.03 0.06 0.28 -0.51 4.01 3.81 1pndA1 GLY 67 HA3 -0.05 0.03 0.39 -0.51 4.01 3.87 1pndA1 GLU 68 H -0.11 0.41 -0.41 -0.55 8.60 7.94 1pndA1 GLU 68 HA -0.01 0.06 0.51 -0.75 4.29 4.09 1pndA1 GLU 68 HB2 -0.06 -0.04 0.12 -0.04 2.09 2.07 1pndA1 GLU 68 HB3 -0.03 -0.05 0.10 -0.04 1.99 1.97 1pndA1 GLU 68 HG2 0.04 0.13 0.01 -0.04 2.34 2.48 1pndA1 GLU 68 HG3 0.01 0.03 0.14 -0.04 2.34 2.47 1pndA1 THR 69 H 0.04 0.15 0.24 -0.55 8.28 8.16 1pndA1 THR 69 HA 0.12 0.36 1.18 -0.75 4.39 5.30 1pndA1 THR 69 HB 0.07 0.03 -0.12 -0.04 4.32 4.26 1pndA1 THR 69 HG23 0.02 0.03 -0.22 -0.04 1.22 1.01 1pndA1 PHE 70 H 0.29 0.65 0.29 -0.55 8.34 9.02 1pndA1 PHE 70 HA 0.07 0.11 0.81 -0.75 4.62 4.85 1pndA1 PHE 70 HB2 0.05 -0.03 -0.03 -0.04 3.15 3.10 1pndA1 PHE 70 HB3 0.13 -0.03 0.12 -0.04 3.06 3.25 1pndA1 PHE 70 HD2 0.07 -0.03 -0.07 -0.04 7.28 7.21 1pndA1 PHE 70 HE2 0.09 0.09 -0.14 -0.04 7.38 7.38 1pndA1 PHE 70 HZ 0.06 0.01 -0.49 -0.04 7.32 6.86 1pndA1 GLU 71 H -0.35 0.17 0.13 -0.55 8.60 8.00 1pndA1 GLU 71 HA -0.11 0.43 1.22 -0.75 4.29 5.08 1pndA1 GLU 71 HB2 -0.09 -0.04 -0.02 -0.04 2.09 1.90 1pndA1 GLU 71 HB3 -0.16 -0.04 0.07 -0.04 1.99 1.81 1pndA1 GLU 71 HG2 -0.13 -0.01 -0.30 -0.04 2.34 1.86 1pndA1 GLU 71 HG3 -0.10 0.10 -0.11 -0.04 2.34 2.19 1pndA1 VAL 72 H -0.10 0.64 0.35 -0.55 8.24 8.58 1pndA1 VAL 72 HA -0.17 0.11 0.76 -0.75 4.13 4.08 1pndA1 VAL 72 HB -0.21 0.05 -0.27 -0.04 2.12 1.65 1pndA1 VAL 72 HG13 0.33 0.00 -0.13 -0.04 0.97 1.13 1pndA1 VAL 72 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.87 1pndA1 ALA 73 H -0.08 0.21 0.13 -0.55 8.40 8.11 1pndA1 ALA 73 HA -0.06 0.36 0.78 -0.75 4.34 4.66 1pndA1 ALA 73 HB3 -0.05 -0.02 -0.10 -0.04 1.41 1.19 1pndA1 LEU 74 H -0.10 0.32 0.07 -0.55 8.37 8.11 1pndA1 LEU 74 HA -0.17 0.12 0.77 -0.75 4.35 4.32 1pndA1 LEU 74 HB2 -0.24 0.03 -0.03 -0.04 1.64 1.36 1pndA1 LEU 74 HB3 -0.49 0.03 -0.09 -0.04 1.64 1.05 1pndA1 LEU 74 HG -0.23 0.04 -0.16 -0.04 1.64 1.24 1pndA1 LEU 74 HD13 -0.87 0.01 -0.14 -0.04 0.93 -0.11 1pndA1 LEU 74 HD23 -0.56 0.02 -0.15 -0.04 0.89 0.16 1pndA1 SER 75 H -0.02 0.10 0.09 -0.55 8.46 8.07 1pndA1 SER 75 HA -0.01 0.08 0.85 -0.75 4.49 4.65 1pndA1 SER 75 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 1pndA1 SER 75 HB3 0.01 0.02 -0.05 -0.04 3.93 3.86 1pndA1 ASN 76 H 0.09 0.00 0.09 -0.55 8.53 8.16 1pndA1 ASN 76 HA 0.05 0.03 0.42 -0.75 4.76 4.50 1pndA1 ASN 76 HB2 0.12 -0.02 0.07 -0.04 2.88 3.02 1pndA1 ASN 76 HB3 0.03 0.09 0.00 -0.04 2.79 2.87 1pndA1 ASN 76 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1pndA1 ASN 76 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 1pndA1 LYS 77 H 0.04 0.04 0.19 -0.55 8.42 8.14 1pndA1 LYS 77 HA 0.10 0.14 0.46 -0.75 4.32 4.27 1pndA1 LYS 77 HB2 0.03 -0.09 0.10 -0.04 1.87 1.87 1pndA1 LYS 77 HB3 0.04 0.06 0.10 -0.04 1.79 1.94 1pndA1 LYS 77 HG2 0.04 0.09 -0.10 -0.04 1.46 1.45 1pndA1 LYS 77 HG3 0.03 -0.04 0.11 -0.04 1.46 1.51 1pndA1 LYS 77 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 1pndA1 LYS 77 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1pndA1 LYS 77 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1pndA1 LYS 77 HE3 0.02 0.15 0.01 -0.04 2.99 3.13 1pndA1 GLY 78 H 0.09 0.66 0.40 -0.55 8.43 9.04 1pndA1 GLY 78 HA2 0.02 -0.02 0.28 -0.51 4.01 3.78 1pndA1 GLY 78 HA3 -0.04 0.12 0.80 -0.51 4.01 4.39 1pndA1 GLU 79 H -0.03 0.10 0.13 -0.55 8.60 8.26 1pndA1 GLU 79 HA 0.11 0.16 0.87 -0.75 4.29 4.68 1pndA1 GLU 79 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1pndA1 GLU 79 HB3 0.02 0.05 -0.08 -0.04 1.99 1.94 1pndA1 GLU 79 HG2 0.02 0.04 -0.06 -0.04 2.34 2.30 1pndA1 GLU 79 HG3 0.01 -0.08 -0.04 -0.04 2.34 2.19 1pndA1 TYR 80 H 0.28 0.73 0.35 -0.55 8.29 9.11 1pndA1 TYR 80 HA 0.14 0.30 1.18 -0.75 4.56 5.42 1pndA1 TYR 80 HB2 0.26 0.02 0.21 -0.04 3.06 3.51 1pndA1 TYR 80 HB3 0.51 -0.03 -0.07 -0.04 2.98 3.35 1pndA1 TYR 80 HD2 -0.09 0.05 -0.14 -0.04 7.15 6.94 1pndA1 TYR 80 HE2 -0.10 0.07 -0.12 -0.04 6.85 6.66 1pndA1 SER 81 H 0.17 0.71 0.30 -0.55 8.46 9.09 1pndA1 SER 81 HA -0.07 0.22 1.13 -0.75 4.49 5.01 1pndA1 SER 81 HB2 0.06 -0.07 0.19 -0.04 3.95 4.09 1pndA1 SER 81 HB3 -0.03 0.03 0.10 -0.04 3.93 4.00 1pndA1 PHE 82 H -0.58 0.71 0.45 -0.55 8.34 8.37 1pndA1 PHE 82 HA -0.23 0.13 1.05 -0.75 4.62 4.81 1pndA1 PHE 82 HB2 -0.86 -0.03 -0.11 -0.04 3.15 2.11 1pndA1 PHE 82 HB3 -1.19 -0.01 -0.30 -0.04 3.06 1.52 1pndA1 PHE 82 HD2 -0.53 0.03 -0.29 -0.04 7.28 6.44 1pndA1 PHE 82 HE2 -1.09 -0.02 -0.25 -0.04 7.38 5.98 1pndA1 PHE 82 HZ 0.08 0.12 -0.18 -0.04 7.32 7.30 1pndA1 TYR 83 H -0.34 0.61 0.37 -0.55 8.29 8.38 1pndA1 TYR 83 HA 0.17 0.12 0.72 -0.75 4.56 4.82 1pndA1 TYR 83 HB2 0.07 0.11 0.10 -0.04 3.06 3.29 1pndA1 TYR 83 HB3 -0.02 0.05 -0.08 -0.04 2.98 2.90 1pndA1 TYR 83 HD2 0.00 0.02 -0.44 -0.04 7.15 6.69 1pndA1 TYR 83 HE2 0.01 -0.07 -0.13 -0.04 6.85 6.62 1pndA1 CYS 84 H 0.40 0.81 0.22 -0.55 8.50 9.38 1pndA1 CYS 84 HA 0.07 0.22 0.86 -0.75 4.58 4.98 1pndA1 CYS 84 HB2 -0.07 0.10 0.08 -0.04 2.97 3.03 1pndA1 CYS 84 HB3 0.12 0.03 0.14 -0.04 2.97 3.22 1pndA1 SER 85 H 0.02 0.19 -0.03 -0.55 8.46 8.09 1pndA1 SER 85 HA 0.33 0.02 0.36 -0.75 4.49 4.45 1pndA1 SER 85 HB2 0.12 -0.03 0.06 -0.04 3.95 4.06 1pndA1 SER 85 HB3 0.10 -0.03 0.07 -0.04 3.93 4.03 1pndA1 PRO 86 HA -0.10 0.06 0.32 -0.51 4.44 4.21 1pndA1 PRO 86 HB2 -0.78 0.10 -0.11 -0.04 2.28 1.45 1pndA1 PRO 86 HB3 -0.21 0.02 0.05 -0.04 2.02 1.84 1pndA1 PRO 86 HG2 -0.35 0.13 -0.04 -0.04 2.03 1.73 1pndA1 PRO 86 HG3 -0.15 0.08 -0.06 -0.04 2.03 1.86 1pndA1 PRO 86 HD2 -0.06 -0.07 -0.10 -0.04 3.68 3.41 1pndA1 PRO 86 HD3 -0.06 0.21 0.08 -0.04 3.65 3.84 1pndA1 HIS 87 H -0.01 0.28 -0.59 -0.55 8.41 7.55 1pndA1 HIS 87 HA 0.04 0.21 1.04 -0.75 4.63 5.16 1pndA1 HIS 87 HB2 0.05 0.03 -0.01 -0.04 3.26 3.29 1pndA1 HIS 87 HB3 0.04 -0.05 0.16 -0.04 3.20 3.30 1pndA1 HIS 87 HD2 0.02 0.02 -0.04 -0.04 6.97 6.93 1pndA1 HIS 87 HE1 -0.14 0.43 0.08 -0.04 7.75 8.08 1pndA1 GLN 88 H 0.09 0.40 -0.05 -0.55 8.47 8.36 1pndA1 GLN 88 HA 0.12 0.13 0.45 -0.75 4.36 4.30 1pndA1 GLN 88 HB2 0.10 0.10 0.08 -0.04 2.15 2.38 1pndA1 GLN 88 HB3 -0.04 -0.04 0.13 -0.04 2.02 2.03 1pndA1 GLN 88 HG2 -0.09 -0.00 -0.20 -0.04 2.40 2.07 1pndA1 GLN 88 HG3 -0.04 0.01 -0.02 -0.04 2.39 2.31 1pndA1 GLN 88 HE21 -0.89 -0.04 -0.08 -0.04 6.97 5.92 1pndA1 GLN 88 HE22 -0.31 0.02 -0.08 -0.04 7.69 7.28 1pndA1 GLY 89 H 0.02 0.15 -0.10 -0.55 8.43 7.96 1pndA1 GLY 89 HA2 -0.00 0.06 0.29 -0.51 4.01 3.85 1pndA1 GLY 89 HA3 0.01 0.04 0.25 -0.51 4.01 3.81 1pndA1 ALA 90 H 0.07 0.07 -0.38 -0.55 8.40 7.61 1pndA1 ALA 90 HA 0.02 0.04 0.40 -0.75 4.34 4.05 1pndA1 ALA 90 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 1pndA1 GLY 91 H 0.05 0.41 -0.46 -0.55 8.43 7.88 1pndA1 GLY 91 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 1pndA1 GLY 91 HA3 0.03 0.14 0.93 -0.51 4.01 4.60 1pndA1 MET 92 H 0.09 0.39 0.08 -0.55 8.47 8.49 1pndA1 MET 92 HA 0.13 0.11 0.81 -0.75 4.52 4.82 1pndA1 MET 92 HB2 0.00 0.16 -0.11 -0.04 2.15 2.16 1pndA1 MET 92 HB3 0.13 -0.05 0.03 -0.04 2.03 2.10 1pndA1 MET 92 HG2 -0.29 -0.09 -0.14 -0.04 2.63 2.06 1pndA1 MET 92 HG3 -0.33 -0.11 -0.28 -0.04 2.56 1.80 1pndA1 MET 92 HE3 -1.18 0.01 -0.24 -0.04 2.10 0.66 1pndA1 VAL 93 H 0.20 0.56 0.30 -0.55 8.24 8.75 1pndA1 VAL 93 HA 0.17 0.06 0.86 -0.75 4.13 4.47 1pndA1 VAL 93 HB -0.06 0.08 0.19 -0.04 2.12 2.29 1pndA1 VAL 93 HG13 0.07 -0.03 -0.21 -0.04 0.97 0.76 1pndA1 VAL 93 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 1pndA1 GLY 94 H -0.78 0.70 0.39 -0.55 8.43 8.19 1pndA1 GLY 94 HA2 -0.32 0.07 0.60 -0.51 4.01 3.85 1pndA1 GLY 94 HA3 -0.88 0.10 0.43 -0.51 4.01 3.15 1pndA1 LYS 95 H -0.34 0.66 0.34 -0.55 8.42 8.53 1pndA1 LYS 95 HA -0.26 0.26 1.07 -0.75 4.32 4.64 1pndA1 LYS 95 HB2 -0.15 0.01 -0.18 -0.04 1.87 1.50 1pndA1 LYS 95 HB3 -0.12 -0.07 0.04 -0.04 1.79 1.59 1pndA1 LYS 95 HG2 -0.03 -0.02 -0.41 -0.04 1.46 0.96 1pndA1 LYS 95 HG3 -0.00 0.04 -0.26 -0.04 1.46 1.19 1pndA1 LYS 95 HD2 -0.04 -0.03 -0.10 -0.04 1.69 1.48 1pndA1 LYS 95 HD3 -0.01 -0.05 -0.13 -0.04 1.68 1.45 1pndA1 LYS 95 HE2 -0.02 0.03 -0.12 -0.04 2.99 2.84 1pndA1 LYS 95 HE3 -0.05 -0.00 -0.08 -0.04 2.99 2.81 1pndA1 VAL 96 H 0.20 0.63 0.36 -0.55 8.24 8.88 1pndA1 VAL 96 HA -0.43 0.36 1.15 -0.75 4.13 4.46 1pndA1 VAL 96 HB -0.83 -0.00 -0.05 -0.04 2.12 1.19 1pndA1 VAL 96 HG13 0.21 -0.00 -0.01 -0.04 0.97 1.13 1pndA1 VAL 96 HG23 -0.13 -0.00 -0.23 -0.04 0.95 0.55 1pndA1 THR 97 H -0.09 0.61 0.45 -0.55 8.28 8.71 1pndA1 THR 97 HA 0.11 0.22 1.03 -0.75 4.39 4.99 1pndA1 THR 97 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 1pndA1 THR 97 HG23 0.04 -0.02 -0.31 -0.04 1.22 0.89 1pndA1 VAL 98 H 0.17 0.76 0.24 -0.55 8.24 8.86 1pndA1 VAL 98 HA 0.04 0.27 0.75 -0.75 4.13 4.44 1pndA1 VAL 98 HB 0.20 0.04 0.15 -0.04 2.12 2.47 1pndA1 VAL 98 HG13 0.04 -0.01 -0.44 -0.04 0.97 0.52 1pndA1 VAL 98 HG23 -0.08 -0.01 -0.25 -0.04 0.95 0.57 1pndA1 ASN 99 H 0.04 0.64 0.23 -0.55 8.53 8.90 1pndA1 ASN 99 HA 0.03 0.17 0.62 -0.75 4.76 4.84 1pndA1 ASN 99 HB2 0.02 -0.01 0.05 -0.04 2.88 2.90 1pndA1 ASN 99 HB3 0.03 0.01 -0.19 -0.04 2.79 2.59 1pndA1 ASN 99 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 1pndA1 ASN 99 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65