============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 3 1.000 9.700 7.210 4.563 -99.200 -91.000 HIS 14 0.900 -2.666 1.768 15.466 -99.200 -91.000 PHE 28 1.000 12.207 -4.188 1.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pchA1 ALA 2 HA 0.01 -0.07 0.25 -0.75 4.34 3.78 1pchA1 ALA 2 HB3 -0.00 -0.04 -0.04 -0.04 1.41 1.28 1pchA1 LYS 3 H 0.04 0.17 0.19 -0.55 8.42 8.27 1pchA1 LYS 3 HA 0.01 0.27 0.83 -0.75 4.32 4.67 1pchA1 LYS 3 HB2 -0.05 0.10 0.15 -0.04 1.87 2.03 1pchA1 LYS 3 HB3 -0.02 0.01 -0.37 -0.04 1.79 1.37 1pchA1 LYS 3 HG2 0.02 -0.07 -0.07 -0.04 1.46 1.30 1pchA1 LYS 3 HG3 -0.00 -0.02 -0.30 -0.04 1.46 1.10 1pchA1 LYS 3 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.54 1pchA1 LYS 3 HD3 -0.00 -0.03 -0.08 -0.04 1.68 1.52 1pchA1 LYS 3 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.79 1pchA1 LYS 3 HE3 -0.04 0.04 -0.12 -0.04 2.99 2.83 1pchA1 PHE 4 H -0.17 0.59 0.42 -0.55 8.34 8.62 1pchA1 PHE 4 HA -0.02 0.10 0.71 -0.75 4.62 4.66 1pchA1 PHE 4 HB2 -0.02 0.02 0.17 -0.04 3.15 3.29 1pchA1 PHE 4 HB3 -0.02 0.05 -0.20 -0.04 3.06 2.84 1pchA1 PHE 4 HD2 -0.03 0.07 -0.24 -0.04 7.28 7.04 1pchA1 PHE 4 HE2 -0.03 -0.00 -0.15 -0.04 7.38 7.16 1pchA1 PHE 4 HZ -0.02 0.01 -0.27 -0.04 7.32 7.00 1pchA1 SER 5 H 0.17 0.21 0.25 -0.55 8.46 8.55 1pchA1 SER 5 HA -0.12 0.35 1.19 -0.75 4.49 5.15 1pchA1 SER 5 HB2 0.03 -0.06 0.08 -0.04 3.95 3.96 1pchA1 SER 5 HB3 -0.01 0.08 0.10 -0.04 3.93 4.06 1pchA1 ALA 6 H 0.00 0.64 0.39 -0.55 8.40 8.88 1pchA1 ALA 6 HA 0.08 0.10 0.56 -0.75 4.34 4.33 1pchA1 ALA 6 HB3 0.18 0.02 -0.06 -0.04 1.41 1.50 1pchA1 ILE 7 H 0.04 0.15 0.17 -0.55 8.25 8.07 1pchA1 ILE 7 HA 0.02 0.28 0.86 -0.75 4.18 4.58 1pchA1 ILE 7 HB 0.02 -0.07 0.10 -0.04 1.89 1.91 1pchA1 ILE 7 HG12 0.02 -0.07 -0.05 -0.04 1.49 1.34 1pchA1 ILE 7 HG13 0.01 0.02 -0.04 -0.04 1.21 1.17 1pchA1 ILE 7 HG23 0.02 0.03 -0.29 -0.04 0.93 0.65 1pchA1 ILE 7 HD13 0.01 0.04 -0.16 -0.04 0.88 0.73 1pchA1 ILE 8 H 0.02 0.66 0.21 -0.55 8.25 8.59 1pchA1 ILE 8 HA 0.03 0.18 0.57 -0.75 4.18 4.21 1pchA1 ILE 8 HB 0.02 -0.04 0.15 -0.04 1.89 1.98 1pchA1 ILE 8 HG12 0.01 0.16 0.03 -0.04 1.49 1.66 1pchA1 ILE 8 HG13 0.01 -0.04 -0.11 -0.04 1.21 1.03 1pchA1 ILE 8 HG23 0.04 -0.00 -0.22 -0.04 0.93 0.70 1pchA1 ILE 8 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1pchA1 THR 9 H 0.03 0.64 0.36 -0.55 8.28 8.76 1pchA1 THR 9 HA 0.02 0.15 0.95 -0.75 4.39 4.75 1pchA1 THR 9 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 1pchA1 THR 9 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 1pchA1 ASP 10 H 0.04 0.18 0.08 -0.55 8.40 8.15 1pchA1 ASP 10 HA 0.05 0.13 0.51 -0.75 4.63 4.56 1pchA1 ASP 10 HB2 0.08 0.14 0.23 -0.04 2.71 3.11 1pchA1 ASP 10 HB3 0.09 -0.05 0.15 -0.04 2.70 2.86 1pchA1 LYS 11 H 0.02 0.18 0.23 -0.55 8.42 8.30 1pchA1 LYS 11 HA 0.01 0.14 0.50 -0.75 4.32 4.21 1pchA1 LYS 11 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1pchA1 LYS 11 HB3 -0.01 0.01 0.12 -0.04 1.79 1.87 1pchA1 LYS 11 HG2 0.00 0.03 0.07 -0.04 1.46 1.53 1pchA1 LYS 11 HG3 0.01 0.07 0.12 -0.04 1.46 1.62 1pchA1 LYS 11 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.67 1pchA1 LYS 11 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.68 1pchA1 LYS 11 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1pchA1 LYS 11 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 1pchA1 VAL 12 H 0.00 0.03 -0.32 -0.55 8.24 7.41 1pchA1 VAL 12 HA -0.05 0.24 0.88 -0.75 4.13 4.45 1pchA1 VAL 12 HB -0.43 0.00 -0.02 -0.04 2.12 1.63 1pchA1 VAL 12 HG13 -0.19 -0.00 0.05 -0.04 0.97 0.79 1pchA1 VAL 12 HG23 -0.16 -0.01 -0.08 -0.04 0.95 0.65 1pchA1 GLY 13 H 0.06 0.17 -0.33 -0.55 8.43 7.78 1pchA1 GLY 13 HA2 0.06 0.01 0.10 -0.51 4.01 3.67 1pchA1 GLY 13 HA3 0.06 0.30 0.63 -0.51 4.01 4.49 1pchA1 LEU 14 H 0.06 0.67 0.07 -0.55 8.37 8.63 1pchA1 LEU 14 HA 0.00 0.03 0.64 -0.75 4.35 4.27 1pchA1 LEU 14 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 1pchA1 LEU 14 HB3 0.01 0.01 0.20 -0.04 1.64 1.81 1pchA1 LEU 14 HG -0.01 -0.01 -0.06 -0.04 1.64 1.52 1pchA1 LEU 14 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1pchA1 LEU 14 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.65 1pchA1 HIS 15 H -0.09 0.23 -0.00 -0.55 8.41 8.00 1pchA1 HIS 15 HA 0.01 0.26 0.71 -0.75 4.63 4.85 1pchA1 HIS 15 HB2 0.01 -0.15 0.16 -0.04 3.26 3.23 1pchA1 HIS 15 HB3 0.00 0.21 -0.11 -0.04 3.20 3.27 1pchA1 HIS 15 HD2 0.01 -0.14 0.00 -0.04 6.97 6.80 1pchA1 HIS 15 HE1 0.01 0.05 0.02 -0.04 7.75 7.79 1pchA1 ALA 16 H 0.15 0.20 0.11 -0.55 8.40 8.32 1pchA1 ALA 16 HA 0.00 0.08 0.38 -0.75 4.34 4.05 1pchA1 ALA 16 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 1pchA1 ARG 17 H 0.02 0.10 -0.15 -0.55 8.46 7.88 1pchA1 ARG 17 HA -0.02 0.06 0.43 -0.75 4.34 4.06 1pchA1 ARG 17 HB2 0.07 -0.03 0.10 -0.04 1.90 2.00 1pchA1 ARG 17 HB3 -0.10 0.09 0.07 -0.04 1.80 1.82 1pchA1 ARG 17 HG2 -0.01 0.00 -0.06 -0.04 1.67 1.56 1pchA1 ARG 17 HG3 0.02 -0.01 0.03 -0.04 1.67 1.66 1pchA1 PRO 18 HA -0.08 0.08 0.56 -0.51 4.44 4.49 1pchA1 PRO 18 HB2 -0.11 0.03 -0.03 -0.04 2.28 2.13 1pchA1 PRO 18 HB3 -0.13 0.09 0.07 -0.04 2.02 2.02 1pchA1 PRO 18 HG2 -0.38 0.14 0.10 -0.04 2.03 1.85 1pchA1 PRO 18 HG3 -0.55 0.11 0.10 -0.04 2.03 1.65 1pchA1 PRO 18 HD2 -0.93 -0.16 -0.16 -0.04 3.68 2.38 1pchA1 PRO 18 HD3 -0.50 0.18 0.06 -0.04 3.65 3.34 1pchA1 ALA 19 H -0.12 0.70 -0.20 -0.55 8.40 8.23 1pchA1 ALA 19 HA -0.03 0.02 0.30 -0.75 4.34 3.88 1pchA1 ALA 19 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.27 1pchA1 SER 20 H -0.04 0.63 -0.22 -0.55 8.46 8.28 1pchA1 SER 20 HA -0.00 -0.04 0.42 -0.75 4.49 4.12 1pchA1 SER 20 HB2 -0.00 -0.07 0.05 -0.04 3.95 3.89 1pchA1 SER 20 HB3 -0.01 0.07 0.14 -0.04 3.93 4.09 1pchA1 VAL 21 H -0.02 0.54 -0.09 -0.55 8.24 8.11 1pchA1 VAL 21 HA 0.00 0.02 0.48 -0.75 4.13 3.88 1pchA1 VAL 21 HB -0.01 0.06 0.12 -0.04 2.12 2.25 1pchA1 VAL 21 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1pchA1 VAL 21 HG23 -0.01 0.06 0.05 -0.04 0.95 1.01 1pchA1 LEU 22 H -0.01 0.70 -0.14 -0.55 8.37 8.38 1pchA1 LEU 22 HA 0.04 -0.01 0.46 -0.75 4.35 4.08 1pchA1 LEU 22 HB2 0.00 0.10 0.12 -0.04 1.64 1.83 1pchA1 LEU 22 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.50 1pchA1 LEU 22 HG 0.01 0.02 -0.05 -0.04 1.64 1.57 1pchA1 LEU 22 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 1pchA1 LEU 22 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 1pchA1 ALA 23 H 0.01 0.66 -0.11 -0.55 8.40 8.41 1pchA1 ALA 23 HA 0.03 0.25 0.47 -0.75 4.34 4.34 1pchA1 ALA 23 HB3 0.01 0.03 -0.01 -0.04 1.41 1.39 1pchA1 LYS 24 H 0.01 0.45 -0.29 -0.55 8.42 8.04 1pchA1 LYS 24 HA 0.01 0.01 0.36 -0.75 4.32 3.94 1pchA1 LYS 24 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 1pchA1 LYS 24 HB3 0.01 0.12 0.16 -0.04 1.79 2.04 1pchA1 LYS 24 HG2 0.00 0.02 -0.45 -0.04 1.46 0.99 1pchA1 LYS 24 HG3 -0.00 -0.04 -0.05 -0.04 1.46 1.33 1pchA1 LYS 24 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 1pchA1 LYS 24 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1pchA1 LYS 24 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 1pchA1 LYS 24 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1pchA1 GLU 25 H 0.04 0.53 -0.17 -0.55 8.60 8.46 1pchA1 GLU 25 HA 0.05 0.02 0.52 -0.75 4.29 4.12 1pchA1 GLU 25 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 1pchA1 GLU 25 HB3 0.09 0.05 0.11 -0.04 1.99 2.21 1pchA1 GLU 25 HG2 0.16 -0.02 -0.22 -0.04 2.34 2.22 1pchA1 GLU 25 HG3 0.34 -0.05 -0.20 -0.04 2.34 2.39 1pchA1 ALA 26 H 0.10 0.85 -0.06 -0.55 8.40 8.74 1pchA1 ALA 26 HA 0.33 -0.05 0.34 -0.75 4.34 4.21 1pchA1 ALA 26 HB3 0.08 0.00 -0.09 -0.04 1.41 1.36 1pchA1 SER 27 H 0.06 0.46 -0.43 -0.55 8.46 8.01 1pchA1 SER 27 HA 0.05 -0.01 0.31 -0.75 4.49 4.09 1pchA1 SER 27 HB2 0.01 0.14 0.14 -0.04 3.95 4.19 1pchA1 SER 27 HB3 0.00 -0.10 0.11 -0.04 3.93 3.90 1pchA1 LYS 28 H -0.05 0.39 -0.66 -0.55 8.42 7.55 1pchA1 LYS 28 HA -0.15 0.04 0.51 -0.75 4.32 3.96 1pchA1 LYS 28 HB2 -0.84 0.06 -0.03 -0.04 1.87 1.01 1pchA1 LYS 28 HB3 -0.44 -0.12 0.03 -0.04 1.79 1.22 1pchA1 LYS 28 HG2 -0.12 -0.08 0.01 -0.04 1.46 1.22 1pchA1 LYS 28 HG3 -0.09 0.28 0.13 -0.04 1.46 1.74 1pchA1 LYS 28 HD2 -0.06 0.01 0.11 -0.04 1.69 1.70 1pchA1 LYS 28 HD3 -0.22 -0.10 0.01 -0.04 1.68 1.33 1pchA1 LYS 28 HE2 -0.07 -0.04 -0.02 -0.04 2.99 2.82 1pchA1 LYS 28 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.85 1pchA1 PHE 29 H 0.07 0.50 -0.16 -0.55 8.34 8.19 1pchA1 PHE 29 HA 0.01 0.01 0.79 -0.75 4.62 4.67 1pchA1 PHE 29 HB2 0.01 0.25 0.06 -0.04 3.15 3.43 1pchA1 PHE 29 HB3 0.01 -0.29 -0.03 -0.04 3.06 2.70 1pchA1 PHE 29 HD2 0.01 0.03 0.04 -0.04 7.28 7.32 1pchA1 PHE 29 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 1pchA1 PHE 29 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.15 1pchA1 SER 30 H 0.13 0.04 0.16 -0.55 8.46 8.24 1pchA1 SER 30 HA 0.05 0.22 0.57 -0.75 4.49 4.58 1pchA1 SER 30 HB2 0.04 0.02 0.09 -0.04 3.95 4.06 1pchA1 SER 30 HB3 0.04 0.07 0.12 -0.04 3.93 4.11 1pchA1 SER 31 H 0.13 -0.12 -0.19 -0.55 8.46 7.74 1pchA1 SER 31 HA 0.04 0.04 0.43 -0.75 4.49 4.24 1pchA1 SER 31 HB2 0.03 0.02 -0.29 -0.04 3.95 3.67 1pchA1 SER 31 HB3 0.00 0.09 -0.37 -0.04 3.93 3.61 1pchA1 ASN 32 H 0.01 0.61 0.38 -0.55 8.53 8.99 1pchA1 ASN 32 HA 0.02 0.09 0.58 -0.75 4.76 4.69 1pchA1 ASN 32 HB2 0.00 -0.04 0.25 -0.04 2.88 3.04 1pchA1 ASN 32 HB3 0.00 -0.00 0.04 -0.04 2.79 2.79 1pchA1 ASN 32 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 1pchA1 ASN 32 HD22 0.01 -0.02 0.10 -0.04 7.74 7.79 1pchA1 ILE 33 H 0.01 0.18 0.16 -0.55 8.25 8.05 1pchA1 ILE 33 HA -0.02 0.40 1.22 -0.75 4.18 5.03 1pchA1 ILE 33 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 1pchA1 ILE 33 HG12 -0.06 -0.04 -0.24 -0.04 1.49 1.12 1pchA1 ILE 33 HG13 0.01 0.06 -0.63 -0.04 1.21 0.61 1pchA1 ILE 33 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.69 1pchA1 ILE 33 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1pchA1 THR 34 H -0.03 0.73 0.33 -0.55 8.28 8.76 1pchA1 THR 34 HA -0.02 0.24 1.21 -0.75 4.39 5.06 1pchA1 THR 34 HB -0.03 -0.01 0.07 -0.04 4.32 4.30 1pchA1 THR 34 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.12 1pchA1 ILE 35 H -0.03 0.64 0.36 -0.55 8.25 8.67 1pchA1 ILE 35 HA -0.09 0.30 1.05 -0.75 4.18 4.69 1pchA1 ILE 35 HB -0.05 -0.03 -0.04 -0.04 1.89 1.73 1pchA1 ILE 35 HG12 -0.04 0.01 -0.24 -0.04 1.49 1.18 1pchA1 ILE 35 HG13 -0.08 0.06 0.01 -0.04 1.21 1.16 1pchA1 ILE 35 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1pchA1 ILE 35 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.69 1pchA1 ILE 36 H -0.08 0.70 0.39 -0.55 8.25 8.72 1pchA1 ILE 36 HA -0.03 0.29 1.01 -0.75 4.18 4.69 1pchA1 ILE 36 HB -0.06 -0.06 0.18 -0.04 1.89 1.91 1pchA1 ILE 36 HG12 -0.03 0.03 -0.07 -0.04 1.49 1.37 1pchA1 ILE 36 HG13 -0.05 -0.09 -0.39 -0.04 1.21 0.64 1pchA1 ILE 36 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.73 1pchA1 ILE 36 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.66 1pchA1 ALA 37 H -0.02 0.76 0.18 -0.55 8.40 8.77 1pchA1 ALA 37 HA -0.02 0.16 0.64 -0.75 4.34 4.37 1pchA1 ALA 37 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 1pchA1 ASN 38 H -0.01 0.19 0.16 -0.55 8.53 8.32 1pchA1 ASN 38 HA -0.01 0.04 0.38 -0.75 4.76 4.41 1pchA1 ASN 38 HB2 -0.01 0.04 0.25 -0.04 2.88 3.12 1pchA1 ASN 38 HB3 -0.01 0.01 0.20 -0.04 2.79 2.95 1pchA1 ASN 38 HD21 -0.00 0.02 0.04 -0.04 7.03 7.04 1pchA1 ASN 38 HD22 -0.00 0.00 0.10 -0.04 7.74 7.80 1pchA1 GLU 39 H -0.01 0.12 0.25 -0.55 8.60 8.42 1pchA1 GLU 39 HA -0.01 0.15 0.71 -0.75 4.29 4.38 1pchA1 GLU 39 HB2 -0.01 -0.00 0.14 -0.04 2.09 2.18 1pchA1 GLU 39 HB3 -0.01 -0.04 0.09 -0.04 1.99 2.00 1pchA1 GLU 39 HG2 -0.01 0.06 -0.34 -0.04 2.34 2.02 1pchA1 GLU 39 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1pchA1 LYS 40 H -0.01 0.45 0.01 -0.55 8.42 8.32 1pchA1 LYS 40 HA -0.01 0.09 0.73 -0.75 4.32 4.37 1pchA1 LYS 40 HB2 -0.01 0.06 0.05 -0.04 1.87 1.92 1pchA1 LYS 40 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.72 1pchA1 LYS 40 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 1pchA1 LYS 40 HG3 -0.01 -0.13 -0.01 -0.04 1.46 1.27 1pchA1 LYS 40 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 1pchA1 LYS 40 HD3 -0.00 0.13 0.06 -0.04 1.68 1.82 1pchA1 LYS 40 HE2 -0.00 0.14 0.03 -0.04 2.99 3.11 1pchA1 LYS 40 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.90 1pchA1 GLN 41 H -0.01 0.23 0.23 -0.55 8.47 8.38 1pchA1 GLN 41 HA -0.02 0.28 1.04 -0.75 4.36 4.90 1pchA1 GLN 41 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 1pchA1 GLN 41 HB3 -0.02 -0.02 -0.00 -0.04 2.02 1.94 1pchA1 GLN 41 HG2 -0.02 0.03 -0.03 -0.04 2.40 2.33 1pchA1 GLN 41 HG3 -0.02 0.03 -0.29 -0.04 2.39 2.07 1pchA1 GLN 41 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.82 1pchA1 GLN 41 HE22 -0.02 0.03 -0.09 -0.04 7.69 7.57 1pchA1 GLY 42 H -0.02 0.74 0.40 -0.55 8.43 9.00 1pchA1 GLY 42 HA2 -0.01 0.15 0.77 -0.51 4.01 4.41 1pchA1 GLY 42 HA3 -0.01 0.07 0.24 -0.51 4.01 3.80 1pchA1 ASN 43 H -0.00 0.15 0.16 -0.55 8.53 8.29 1pchA1 ASN 43 HA -0.00 0.25 0.86 -0.75 4.76 5.12 1pchA1 ASN 43 HB2 -0.00 0.07 0.10 -0.04 2.88 3.00 1pchA1 ASN 43 HB3 0.00 -0.04 0.22 -0.04 2.79 2.93 1pchA1 ASN 43 HD21 0.01 0.08 -0.00 -0.04 7.03 7.07 1pchA1 ASN 43 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 1pchA1 LEU 44 H -0.00 0.82 0.34 -0.55 8.37 8.98 1pchA1 LEU 44 HA -0.00 0.07 0.28 -0.75 4.35 3.94 1pchA1 LEU 44 HB2 -0.02 0.00 -0.15 -0.04 1.64 1.44 1pchA1 LEU 44 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 1pchA1 LEU 44 HG 0.02 0.01 -0.12 -0.04 1.64 1.51 1pchA1 LEU 44 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.79 1pchA1 LEU 44 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1pchA1 LYS 45 H 0.02 0.04 -0.35 -0.55 8.42 7.57 1pchA1 LYS 45 HA 0.03 0.22 0.55 -0.75 4.32 4.37 1pchA1 LYS 45 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.77 1pchA1 LYS 45 HB3 0.02 0.05 0.06 -0.04 1.79 1.88 1pchA1 LYS 45 HG2 0.06 0.03 -0.40 -0.04 1.46 1.11 1pchA1 LYS 45 HG3 0.04 -0.12 -0.04 -0.04 1.46 1.30 1pchA1 LYS 45 HD2 0.03 -0.11 0.01 -0.04 1.69 1.58 1pchA1 LYS 45 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1pchA1 LYS 45 HE2 0.10 0.23 -0.03 -0.04 2.99 3.25 1pchA1 LYS 45 HE3 0.08 -0.14 0.01 -0.04 2.99 2.90 1pchA1 SER 46 H 0.01 0.40 -0.37 -0.55 8.46 7.96 1pchA1 SER 46 HA 0.01 0.18 0.92 -0.75 4.49 4.85 1pchA1 SER 46 HB2 0.01 0.08 0.05 -0.04 3.95 4.04 1pchA1 SER 46 HB3 0.00 0.13 0.21 -0.04 3.93 4.24 1pchA1 ILE 47 H 0.00 0.25 0.12 -0.55 8.25 8.07 1pchA1 ILE 47 HA 0.00 0.17 0.25 -0.75 4.18 3.85 1pchA1 ILE 47 HB 0.00 0.11 0.03 -0.04 1.89 1.99 1pchA1 ILE 47 HG12 0.00 -0.01 -0.24 -0.04 1.49 1.21 1pchA1 ILE 47 HG13 -0.00 -0.04 -0.06 -0.04 1.21 1.08 1pchA1 ILE 47 HG23 0.00 0.01 0.02 -0.04 0.93 0.92 1pchA1 ILE 47 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 1pchA1 MET 48 H 0.00 0.10 -0.11 -0.55 8.47 7.92 1pchA1 MET 48 HA 0.00 0.11 0.52 -0.75 4.52 4.40 1pchA1 MET 48 HB2 0.00 0.04 0.08 -0.04 2.15 2.23 1pchA1 MET 48 HB3 0.00 -0.04 0.09 -0.04 2.03 2.04 1pchA1 MET 48 HG2 0.00 0.03 -0.34 -0.04 2.63 2.28 1pchA1 MET 48 HG3 0.00 0.02 -0.01 -0.04 2.56 2.53 1pchA1 MET 48 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1pchA1 ASN 49 H 0.00 0.06 -0.25 -0.55 8.53 7.80 1pchA1 ASN 49 HA 0.00 0.07 0.30 -0.75 4.76 4.37 1pchA1 ASN 49 HB2 0.00 0.15 0.20 -0.04 2.88 3.18 1pchA1 ASN 49 HB3 -0.00 -0.01 -0.05 -0.04 2.79 2.69 1pchA1 ASN 49 HD21 0.00 0.05 0.04 -0.04 7.03 7.07 1pchA1 ASN 49 HD22 0.00 -0.10 0.01 -0.04 7.74 7.61 1pchA1 VAL 50 H 0.00 0.46 -0.24 -0.55 8.24 7.92 1pchA1 VAL 50 HA -0.00 0.03 0.37 -0.75 4.13 3.77 1pchA1 VAL 50 HB -0.00 0.06 0.09 -0.04 2.12 2.23 1pchA1 VAL 50 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1pchA1 VAL 50 HG23 -0.00 0.05 -0.08 -0.04 0.95 0.88 1pchA1 MET 51 H 0.00 0.59 -0.10 -0.55 8.47 8.41 1pchA1 MET 51 HA 0.01 0.09 0.47 -0.75 4.52 4.34 1pchA1 MET 51 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 1pchA1 MET 51 HB3 0.01 -0.05 0.02 -0.04 2.03 1.98 1pchA1 MET 51 HG2 0.00 0.00 0.06 -0.04 2.63 2.65 1pchA1 MET 51 HG3 0.01 0.00 -0.04 -0.04 2.56 2.49 1pchA1 MET 51 HE3 0.03 -0.07 -0.00 -0.04 2.10 2.02 1pchA1 ALA 52 H 0.00 0.57 -0.21 -0.55 8.40 8.21 1pchA1 ALA 52 HA 0.00 0.00 0.40 -0.75 4.34 4.00 1pchA1 ALA 52 HB3 0.00 0.00 0.05 -0.04 1.41 1.43 1pchA1 MET 53 H 0.00 0.28 -0.57 -0.55 8.47 7.63 1pchA1 MET 53 HA -0.00 0.03 0.49 -0.75 4.52 4.28 1pchA1 MET 53 HB2 -0.00 0.23 0.06 -0.04 2.15 2.40 1pchA1 MET 53 HB3 -0.01 -0.09 -0.09 -0.04 2.03 1.80 1pchA1 MET 53 HG2 -0.01 -0.06 -0.12 -0.04 2.63 2.41 1pchA1 MET 53 HG3 -0.00 0.32 -0.00 -0.04 2.56 2.83 1pchA1 MET 53 HE3 -0.02 -0.02 -0.40 -0.04 2.10 1.62 1pchA1 ALA 54 H 0.01 0.36 -0.38 -0.55 8.40 7.84 1pchA1 ALA 54 HA 0.02 0.07 0.31 -0.75 4.34 3.98 1pchA1 ALA 54 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33 1pchA1 ILE 55 H 0.01 0.12 -0.07 -0.55 8.25 7.76 1pchA1 ILE 55 HA 0.01 0.11 0.53 -0.75 4.18 4.07 1pchA1 ILE 55 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 1pchA1 ILE 55 HG12 -0.01 0.00 -0.10 -0.04 1.49 1.34 1pchA1 ILE 55 HG13 -0.00 0.05 -0.30 -0.04 1.21 0.92 1pchA1 ILE 55 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.72 1pchA1 ILE 55 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1pchA1 LYS 56 H 0.01 0.15 0.19 -0.55 8.42 8.22 1pchA1 LYS 56 HA 0.02 0.15 0.89 -0.75 4.32 4.63 1pchA1 LYS 56 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 1pchA1 LYS 56 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 1pchA1 LYS 56 HG2 0.01 0.14 -0.34 -0.04 1.46 1.23 1pchA1 LYS 56 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 1pchA1 LYS 56 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1pchA1 LYS 56 HD3 0.01 0.06 -0.11 -0.04 1.68 1.60 1pchA1 LYS 56 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1pchA1 LYS 56 HE3 0.01 0.06 -0.05 -0.04 2.99 2.97 1pchA1 THR 57 H 0.02 0.13 -0.01 -0.55 8.28 7.86 1pchA1 THR 57 HA 0.02 0.08 0.32 -0.75 4.39 4.06 1pchA1 THR 57 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 1pchA1 THR 57 HG23 0.01 0.00 -0.16 -0.04 1.22 1.04 1pchA1 GLY 58 H 0.02 0.67 0.30 -0.55 8.43 8.87 1pchA1 GLY 58 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 1pchA1 GLY 58 HA3 0.01 0.08 0.55 -0.51 4.01 4.14 1pchA1 THR 59 H 0.01 0.39 -0.21 -0.55 8.28 7.92 1pchA1 THR 59 HA 0.00 0.03 0.48 -0.75 4.39 4.15 1pchA1 THR 59 HB 0.00 -0.06 0.08 -0.04 4.32 4.30 1pchA1 THR 59 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 1pchA1 GLU 60 H -0.00 0.13 0.26 -0.55 8.60 8.44 1pchA1 GLU 60 HA 0.00 0.21 0.92 -0.75 4.29 4.67 1pchA1 GLU 60 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1pchA1 GLU 60 HB3 -0.01 -0.06 0.19 -0.04 1.99 2.07 1pchA1 GLU 60 HG2 -0.01 0.07 -0.19 -0.04 2.34 2.16 1pchA1 GLU 60 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.20 1pchA1 ILE 61 H -0.02 0.61 0.40 -0.55 8.25 8.70 1pchA1 ILE 61 HA -0.05 0.35 1.14 -0.75 4.18 4.87 1pchA1 ILE 61 HB -0.08 0.03 0.04 -0.04 1.89 1.85 1pchA1 ILE 61 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.37 1pchA1 ILE 61 HG13 -0.05 -0.10 -0.01 -0.04 1.21 1.01 1pchA1 ILE 61 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 1pchA1 ILE 61 HD13 -0.07 -0.01 -0.22 -0.04 0.88 0.54 1pchA1 THR 62 H -0.10 0.61 0.40 -0.55 8.28 8.64 1pchA1 THR 62 HA -0.21 0.28 1.13 -0.75 4.39 4.84 1pchA1 THR 62 HB -0.08 -0.05 0.10 -0.04 4.32 4.25 1pchA1 THR 62 HG23 -0.10 0.00 -0.16 -0.04 1.22 0.92 1pchA1 ILE 63 H -0.54 0.73 0.38 -0.55 8.25 8.27 1pchA1 ILE 63 HA -0.21 0.34 1.10 -0.75 4.18 4.66 1pchA1 ILE 63 HB -0.93 -0.05 0.14 -0.04 1.89 1.00 1pchA1 ILE 63 HG12 -0.58 -0.03 -0.21 -0.04 1.49 0.62 1pchA1 ILE 63 HG13 -0.35 -0.02 -0.12 -0.04 1.21 0.67 1pchA1 ILE 63 HG23 -0.10 0.01 -0.18 -0.04 0.93 0.62 1pchA1 ILE 63 HD13 -0.13 0.01 -0.06 -0.04 0.88 0.67 1pchA1 GLN 64 H -0.10 0.63 0.28 -0.55 8.47 8.73 1pchA1 GLN 64 HA -0.06 0.33 1.12 -0.75 4.36 5.00 1pchA1 GLN 64 HB2 -0.06 -0.04 -0.07 -0.04 2.15 1.95 1pchA1 GLN 64 HB3 -0.05 -0.11 0.11 -0.04 2.02 1.93 1pchA1 GLN 64 HG2 -0.02 -0.10 -0.16 -0.04 2.40 2.08 1pchA1 GLN 64 HG3 -0.03 0.25 -0.07 -0.04 2.39 2.51 1pchA1 GLN 64 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.81 1pchA1 GLN 64 HE22 -0.03 -0.04 -0.08 -0.04 7.69 7.51 1pchA1 ALA 65 H -0.03 1.04 0.35 -0.55 8.40 9.22 1pchA1 ALA 65 HA -0.03 0.31 0.97 -0.75 4.34 4.84 1pchA1 ALA 65 HB3 -0.06 -0.04 -0.04 -0.04 1.41 1.23 1pchA1 ASP 66 H -0.01 0.57 0.24 -0.55 8.40 8.66 1pchA1 ASP 66 HA -0.01 0.19 0.91 -0.75 4.63 4.97 1pchA1 ASP 66 HB2 -0.00 -0.05 0.15 -0.04 2.71 2.76 1pchA1 ASP 66 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.75 1pchA1 GLY 67 H 0.00 0.33 0.18 -0.55 8.43 8.40 1pchA1 GLY 67 HA2 0.01 0.12 0.30 -0.51 4.01 3.93 1pchA1 GLY 67 HA3 0.02 0.12 0.89 -0.51 4.01 4.53 1pchA1 ASN 68 H 0.03 0.23 0.14 -0.55 8.53 8.38 1pchA1 ASN 68 HA 0.02 0.15 0.43 -0.75 4.76 4.61 1pchA1 ASN 68 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 1pchA1 ASN 68 HB3 0.02 0.01 0.17 -0.04 2.79 2.95 1pchA1 ASN 68 HD21 0.03 0.03 -0.03 -0.04 7.03 7.02 1pchA1 ASN 68 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 1pchA1 ASP 69 H 0.05 0.03 -0.27 -0.55 8.40 7.67 1pchA1 ASP 69 HA 0.05 0.27 0.91 -0.75 4.63 5.11 1pchA1 ASP 69 HB2 0.21 0.02 0.19 -0.04 2.71 3.09 1pchA1 ASP 69 HB3 0.11 0.10 -0.00 -0.04 2.70 2.87 1pchA1 ALA 70 H 0.01 0.50 -0.40 -0.55 8.40 7.95 1pchA1 ALA 70 HA -0.08 -0.00 0.13 -0.75 4.34 3.64 1pchA1 ALA 70 HB3 -0.02 0.05 -0.11 -0.04 1.41 1.29 1pchA1 ASP 71 H -0.01 0.16 -0.24 -0.55 8.40 7.76 1pchA1 ASP 71 HA -0.02 0.11 0.47 -0.75 4.63 4.43 1pchA1 ASP 71 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 1pchA1 ASP 71 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1pchA1 GLN 72 H -0.01 0.15 -0.25 -0.55 8.47 7.81 1pchA1 GLN 72 HA -0.01 0.08 0.47 -0.75 4.36 4.15 1pchA1 GLN 72 HB2 0.14 0.06 0.11 -0.04 2.15 2.43 1pchA1 GLN 72 HB3 0.15 0.02 0.01 -0.04 2.02 2.15 1pchA1 GLN 72 HG2 0.05 0.02 0.01 -0.04 2.40 2.44 1pchA1 GLN 72 HG3 0.05 -0.06 0.04 -0.04 2.39 2.38 1pchA1 GLN 72 HE21 0.05 0.02 0.01 -0.04 6.97 7.01 1pchA1 GLN 72 HE22 0.05 0.00 0.00 -0.04 7.69 7.70 1pchA1 ALA 73 H -0.28 0.58 -0.07 -0.55 8.40 8.08 1pchA1 ALA 73 HA -1.67 0.04 0.28 -0.75 4.34 2.23 1pchA1 ALA 73 HB3 -0.65 0.01 -0.05 -0.04 1.41 0.67 1pchA1 ILE 74 H -0.14 0.64 -0.25 -0.55 8.25 7.95 1pchA1 ILE 74 HA 0.07 0.01 0.32 -0.75 4.18 3.83 1pchA1 ILE 74 HB -0.02 0.14 0.10 -0.04 1.89 2.07 1pchA1 ILE 74 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.35 1pchA1 ILE 74 HG13 0.05 -0.08 -0.35 -0.04 1.21 0.80 1pchA1 ILE 74 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.78 1pchA1 ILE 74 HD13 0.19 0.01 -0.23 -0.04 0.88 0.81 1pchA1 GLN 75 H -0.08 0.38 -0.25 -0.55 8.47 7.97 1pchA1 GLN 75 HA -0.13 0.01 0.37 -0.75 4.36 3.85 1pchA1 GLN 75 HB2 -0.04 0.10 0.13 -0.04 2.15 2.30 1pchA1 GLN 75 HB3 -0.05 -0.05 0.03 -0.04 2.02 1.91 1pchA1 GLN 75 HG2 -0.05 0.23 0.12 -0.04 2.40 2.67 1pchA1 GLN 75 HG3 -0.04 -0.03 0.04 -0.04 2.39 2.32 1pchA1 GLN 75 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.85 1pchA1 GLN 75 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 1pchA1 ALA 76 H -0.07 0.63 -0.13 -0.55 8.40 8.28 1pchA1 ALA 76 HA 0.04 0.00 0.37 -0.75 4.34 4.00 1pchA1 ALA 76 HB3 0.14 0.02 0.03 -0.04 1.41 1.56 1pchA1 ILE 77 H -0.04 0.68 -0.17 -0.55 8.25 8.17 1pchA1 ILE 77 HA 0.07 0.01 0.30 -0.75 4.18 3.80 1pchA1 ILE 77 HB 0.14 0.11 0.08 -0.04 1.89 2.19 1pchA1 ILE 77 HG12 -0.08 0.23 -0.02 -0.04 1.49 1.57 1pchA1 ILE 77 HG13 0.01 -0.05 -0.11 -0.04 1.21 1.02 1pchA1 ILE 77 HG23 0.18 -0.02 -0.19 -0.04 0.93 0.86 1pchA1 ILE 77 HD13 0.09 -0.02 -0.14 -0.04 0.88 0.77 1pchA1 LYS 78 H -0.08 0.72 -0.13 -0.55 8.42 8.38 1pchA1 LYS 78 HA -0.18 -0.02 0.35 -0.75 4.32 3.71 1pchA1 LYS 78 HB2 -1.25 0.03 0.06 -0.04 1.87 0.68 1pchA1 LYS 78 HB3 -0.36 0.08 0.16 -0.04 1.79 1.63 1pchA1 LYS 78 HG2 -0.29 -0.04 -0.17 -0.04 1.46 0.92 1pchA1 LYS 78 HG3 -0.70 -0.02 -0.03 -0.04 1.46 0.67 1pchA1 LYS 78 HD2 -0.55 0.00 -0.03 -0.04 1.69 1.07 1pchA1 LYS 78 HD3 -0.34 0.01 -0.03 -0.04 1.68 1.28 1pchA1 LYS 78 HE2 -0.16 -0.02 -0.05 -0.04 2.99 2.72 1pchA1 LYS 78 HE3 -0.18 -0.00 -0.03 -0.04 2.99 2.74 1pchA1 GLN 79 H -0.08 0.80 -0.12 -0.55 8.47 8.53 1pchA1 GLN 79 HA -0.05 -0.04 0.31 -0.75 4.36 3.83 1pchA1 GLN 79 HB2 -0.04 0.02 0.10 -0.04 2.15 2.19 1pchA1 GLN 79 HB3 -0.01 0.12 0.11 -0.04 2.02 2.21 1pchA1 GLN 79 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 1pchA1 GLN 79 HG3 -0.00 -0.03 -0.20 -0.04 2.39 2.11 1pchA1 GLN 79 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1pchA1 GLN 79 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1pchA1 THR 80 H 0.01 0.61 -0.22 -0.55 8.28 8.13 1pchA1 THR 80 HA 0.02 -0.01 0.43 -0.75 4.39 4.08 1pchA1 THR 80 HB 0.05 0.09 0.08 -0.04 4.32 4.50 1pchA1 THR 80 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.00 1pchA1 MET 81 H 0.04 0.62 -0.19 -0.55 8.47 8.39 1pchA1 MET 81 HA 0.03 -0.01 0.39 -0.75 4.52 4.17 1pchA1 MET 81 HB2 0.07 0.17 0.06 -0.04 2.15 2.41 1pchA1 MET 81 HB3 0.07 -0.12 -0.11 -0.04 2.03 1.82 1pchA1 MET 81 HG2 0.06 -0.07 -0.07 -0.04 2.63 2.51 1pchA1 MET 81 HG3 0.11 0.24 -0.01 -0.04 2.56 2.86 1pchA1 MET 81 HE3 0.04 -0.01 -0.14 -0.04 2.10 1.94 1pchA1 ILE 82 H -0.01 0.56 -0.22 -0.55 8.25 8.03 1pchA1 ILE 82 HA 0.00 0.10 0.38 -0.75 4.18 3.91 1pchA1 ILE 82 HB -0.02 0.14 0.16 -0.04 1.89 2.13 1pchA1 ILE 82 HG12 -0.02 -0.08 -0.26 -0.04 1.49 1.09 1pchA1 ILE 82 HG13 -0.03 0.00 -0.16 -0.04 1.21 0.98 1pchA1 ILE 82 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1pchA1 ILE 82 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 1pchA1 ASP 83 H -0.00 0.78 -0.02 -0.55 8.40 8.61 1pchA1 ASP 83 HA 0.00 0.00 0.37 -0.75 4.63 4.26 1pchA1 ASP 83 HB2 0.01 0.10 0.14 -0.04 2.71 2.91 1pchA1 ASP 83 HB3 0.01 -0.06 -0.04 -0.04 2.70 2.57 1pchA1 THR 84 H 0.01 0.43 -0.37 -0.55 8.28 7.80 1pchA1 THR 84 HA 0.01 0.12 0.76 -0.75 4.39 4.52 1pchA1 THR 84 HB -0.02 -0.10 0.14 -0.04 4.32 4.30 1pchA1 THR 84 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 1pchA1 ALA 85 H 0.01 0.43 -0.61 -0.55 8.40 7.68 1pchA1 ALA 85 HA 0.02 0.13 0.37 -0.75 4.34 4.10 1pchA1 ALA 85 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 1pchA1 LEU 86 H 0.02 0.55 -0.08 -0.55 8.37 8.32 1pchA1 LEU 86 HA 0.04 0.03 0.58 -0.75 4.35 4.24 1pchA1 LEU 86 HB2 0.01 0.00 0.03 -0.04 1.64 1.64 1pchA1 LEU 86 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 1pchA1 LEU 86 HG 0.03 -0.07 -0.11 -0.04 1.64 1.45 1pchA1 LEU 86 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.82 1pchA1 LEU 86 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.75 1pchA1 ILE 87 H 0.03 0.35 -0.10 -0.55 8.25 7.98 1pchA1 ILE 87 HA 0.03 0.13 0.80 -0.75 4.18 4.38 1pchA1 ILE 87 HB 0.05 0.01 0.10 -0.04 1.89 2.01 1pchA1 ILE 87 HG12 0.04 -0.12 -0.41 -0.04 1.49 0.96 1pchA1 ILE 87 HG13 0.02 0.10 -0.58 -0.04 1.21 0.71 1pchA1 ILE 87 HG23 0.07 -0.01 -0.36 -0.04 0.93 0.60 1pchA1 ILE 87 HD13 0.08 0.00 -0.12 -0.04 0.88 0.80 1pchA1 GLN 88 H 0.02 0.17 0.13 -0.55 8.47 8.24 1pchA1 GLN 88 HA 0.01 0.11 0.76 -0.75 4.36 4.48 1pchA1 GLN 88 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 1pchA1 GLN 88 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 1pchA1 GLN 88 HG2 0.01 0.06 -0.14 -0.04 2.40 2.29 1pchA1 GLN 88 HG3 0.02 -0.04 -0.09 -0.04 2.39 2.24 1pchA1 GLN 88 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 1pchA1 GLN 88 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1pchA1 GLY 89 H -0.00 0.11 0.06 -0.55 8.43 8.05 1pchA1 GLY 89 HA2 -0.02 0.19 0.50 -0.51 4.01 4.17 1pchA1 GLY 89 HA3 -0.02 0.04 0.20 -0.51 4.01 3.73