============================================================================= 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 -2.921 -0.108 3.380 -99.200 -91.000 PHE 19 1.000 3.581 -6.319 3.931 -99.200 -91.000 PHE 29 1.000 -0.252 -2.800 -1.196 -99.200 -91.000 PHE 35 1.000 -15.784 -0.895 -1.482 -99.200 -91.000 HIS 37 0.900 -9.755 0.606 1.363 -99.200 -91.000 PHE 41 1.000 4.577 2.138 -0.999 -99.200 -91.000 TYR 70 0.840 -0.574 0.458 -6.751 -99.200 -91.000 TYR 80 0.840 10.659 0.611 -0.376 -99.200 -91.000 PHE 82 1.000 1.798 -0.158 3.194 -99.200 -91.000 TYR 83 0.840 -0.055 8.335 2.818 -99.200 -91.000 HIS 87 0.900 -10.912 4.988 4.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9pcyA1 LEU 1 H -0.07 0.00 0.14 -0.55 8.37 7.90 9pcyA1 LEU 1 HA -0.06 -0.09 0.22 -0.75 4.35 3.67 9pcyA1 LEU 1 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 9pcyA1 LEU 1 HB3 0.05 -0.03 -0.06 -0.04 1.64 1.56 9pcyA1 LEU 1 HG -0.11 -0.08 0.05 -0.04 1.64 1.46 9pcyA1 LEU 1 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 9pcyA1 LEU 1 HD23 -0.44 0.00 -0.34 -0.04 0.89 0.06 9pcyA1 GLU 2 H -0.10 0.12 0.12 -0.55 8.60 8.19 9pcyA1 GLU 2 HA -0.13 0.18 0.84 -0.75 4.29 4.43 9pcyA1 GLU 2 HB2 -0.06 -0.05 0.09 -0.04 2.09 2.02 9pcyA1 GLU 2 HB3 -0.07 -0.01 0.11 -0.04 1.99 1.99 9pcyA1 GLU 2 HG2 -0.05 -0.01 -0.03 -0.04 2.34 2.21 9pcyA1 GLU 2 HG3 -0.03 -0.03 -0.05 -0.04 2.34 2.19 9pcyA1 VAL 3 H -0.21 0.81 0.41 -0.55 8.24 8.69 9pcyA1 VAL 3 HA -0.15 0.30 0.90 -0.75 4.13 4.44 9pcyA1 VAL 3 HB -0.32 -0.08 0.10 -0.04 2.12 1.78 9pcyA1 VAL 3 HG13 0.26 -0.00 -0.38 -0.04 0.97 0.80 9pcyA1 VAL 3 HG23 -0.52 0.02 -0.22 -0.04 0.95 0.19 9pcyA1 LEU 4 H -0.00 0.75 0.32 -0.55 8.37 8.90 9pcyA1 LEU 4 HA 0.04 0.13 0.89 -0.75 4.35 4.66 9pcyA1 LEU 4 HB2 0.01 -0.01 0.18 -0.04 1.64 1.78 9pcyA1 LEU 4 HB3 0.03 0.07 0.02 -0.04 1.64 1.72 9pcyA1 LEU 4 HG -0.01 0.03 -0.07 -0.04 1.64 1.54 9pcyA1 LEU 4 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 9pcyA1 LEU 4 HD23 0.02 0.00 -0.08 -0.04 0.89 0.78 9pcyA1 LEU 5 H 0.03 0.75 0.34 -0.55 8.37 8.95 9pcyA1 LEU 5 HA -0.29 0.05 0.64 -0.75 4.35 4.01 9pcyA1 LEU 5 HB2 -0.05 -0.12 0.14 -0.04 1.64 1.57 9pcyA1 LEU 5 HB3 -0.90 0.03 -0.07 -0.04 1.64 0.67 9pcyA1 LEU 5 HG 0.10 0.03 -0.21 -0.04 1.64 1.52 9pcyA1 LEU 5 HD13 0.03 -0.02 -0.38 -0.04 0.93 0.51 9pcyA1 LEU 5 HD23 -0.24 0.00 -0.23 -0.04 0.89 0.38 9pcyA1 GLY 6 H -0.10 0.56 0.24 -0.55 8.43 8.57 9pcyA1 GLY 6 HA2 -0.02 0.11 0.48 -0.51 4.01 4.07 9pcyA1 GLY 6 HA3 0.06 0.21 0.57 -0.51 4.01 4.34 9pcyA1 SER 7 H 0.01 0.33 0.02 -0.55 8.46 8.27 9pcyA1 SER 7 HA 0.02 0.18 0.44 -0.75 4.49 4.37 9pcyA1 SER 7 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 9pcyA1 SER 7 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 9pcyA1 GLY 8 H 0.03 0.51 -0.95 -0.55 8.43 7.48 9pcyA1 GLY 8 HA2 0.04 0.10 0.20 -0.51 4.01 3.84 9pcyA1 GLY 8 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 9pcyA1 ASP 9 H 0.01 0.74 -0.21 -0.55 8.40 8.39 9pcyA1 ASP 9 HA -0.00 0.12 0.34 -0.75 4.63 4.33 9pcyA1 ASP 9 HB2 -0.01 0.01 0.18 -0.04 2.71 2.85 9pcyA1 ASP 9 HB3 -0.00 0.06 0.14 -0.04 2.70 2.86 9pcyA1 GLY 10 H -0.01 0.47 -0.87 -0.55 8.43 7.47 9pcyA1 GLY 10 HA2 -0.07 -0.06 0.18 -0.51 4.01 3.55 9pcyA1 GLY 10 HA3 -0.06 0.10 0.28 -0.51 4.01 3.81 9pcyA1 SER 11 H -0.02 0.13 -1.09 -0.55 8.46 6.93 9pcyA1 SER 11 HA -0.04 0.07 0.33 -0.75 4.49 4.09 9pcyA1 SER 11 HB2 -0.02 0.09 0.03 -0.04 3.95 4.01 9pcyA1 SER 11 HB3 -0.01 -0.12 -0.01 -0.04 3.93 3.75 9pcyA1 LEU 12 H -0.07 0.15 0.14 -0.55 8.37 8.04 9pcyA1 LEU 12 HA -0.06 0.15 0.40 -0.75 4.35 4.08 9pcyA1 LEU 12 HB2 -0.08 0.01 0.21 -0.04 1.64 1.74 9pcyA1 LEU 12 HB3 -0.17 -0.00 0.15 -0.04 1.64 1.58 9pcyA1 LEU 12 HG -0.19 -0.02 0.14 -0.04 1.64 1.53 9pcyA1 LEU 12 HD13 -0.27 -0.02 0.08 -0.04 0.93 0.68 9pcyA1 LEU 12 HD23 -0.60 0.00 0.04 -0.04 0.89 0.30 9pcyA1 VAL 13 H -0.02 0.46 0.14 -0.55 8.24 8.26 9pcyA1 VAL 13 HA 0.10 0.19 0.82 -0.75 4.13 4.49 9pcyA1 VAL 13 HB 0.09 0.09 -0.05 -0.04 2.12 2.20 9pcyA1 VAL 13 HG13 0.04 0.00 -0.26 -0.04 0.97 0.71 9pcyA1 VAL 13 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.76 9pcyA1 PHE 14 H 0.37 0.22 0.11 -0.55 8.34 8.49 9pcyA1 PHE 14 HA 0.07 0.10 0.65 -0.75 4.62 4.69 9pcyA1 PHE 14 HB2 0.24 0.01 0.09 -0.04 3.15 3.45 9pcyA1 PHE 14 HB3 0.32 0.24 -0.11 -0.04 3.06 3.47 9pcyA1 PHE 14 HD2 0.26 0.06 -0.24 -0.04 7.28 7.31 9pcyA1 PHE 14 HE2 -0.12 0.03 -0.27 -0.04 7.38 6.98 9pcyA1 PHE 14 HZ -0.02 0.03 -0.29 -0.04 7.32 7.01 9pcyA1 VAL 15 H 0.15 0.69 0.16 -0.55 8.24 8.69 9pcyA1 VAL 15 HA 0.06 0.03 0.77 -0.75 4.13 4.23 9pcyA1 VAL 15 HB 0.02 0.01 0.19 -0.04 2.12 2.30 9pcyA1 VAL 15 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 9pcyA1 VAL 15 HG23 0.04 0.02 -0.29 -0.04 0.95 0.67 9pcyA1 PRO 16 HA -0.01 0.04 0.33 -0.51 4.44 4.29 9pcyA1 PRO 16 HB2 -0.32 0.05 -0.31 -0.04 2.28 1.66 9pcyA1 PRO 16 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 9pcyA1 PRO 16 HG2 -0.76 0.02 -0.02 -0.04 2.03 1.23 9pcyA1 PRO 16 HG3 -0.24 0.02 0.03 -0.04 2.03 1.79 9pcyA1 PRO 16 HD2 -0.63 0.05 0.07 -0.04 3.68 3.13 9pcyA1 PRO 16 HD3 -0.29 0.26 0.51 -0.04 3.65 4.08 9pcyA1 SER 17 H 0.12 0.04 0.12 -0.55 8.46 8.19 9pcyA1 SER 17 HA 0.27 0.14 0.79 -0.75 4.49 4.95 9pcyA1 SER 17 HB2 0.17 0.16 0.21 -0.04 3.95 4.45 9pcyA1 SER 17 HB3 0.10 -0.12 0.27 -0.04 3.93 4.13 9pcyA1 GLU 18 H 0.14 0.09 0.21 -0.55 8.60 8.50 9pcyA1 GLU 18 HA 0.11 0.25 0.95 -0.75 4.29 4.85 9pcyA1 GLU 18 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 9pcyA1 GLU 18 HB3 0.08 -0.03 0.19 -0.04 1.99 2.18 9pcyA1 GLU 18 HG2 0.02 0.07 0.10 -0.04 2.34 2.50 9pcyA1 GLU 18 HG3 0.03 -0.03 0.02 -0.04 2.34 2.31 9pcyA1 PHE 19 H 0.11 0.77 0.41 -0.55 8.34 9.08 9pcyA1 PHE 19 HA 0.03 0.07 0.51 -0.75 4.62 4.48 9pcyA1 PHE 19 HB2 0.03 -0.03 0.16 -0.04 3.15 3.27 9pcyA1 PHE 19 HB3 0.05 0.09 -0.22 -0.04 3.06 2.94 9pcyA1 PHE 19 HD2 0.07 0.04 -0.53 -0.04 7.28 6.82 9pcyA1 PHE 19 HE2 0.10 0.05 -0.26 -0.04 7.38 7.23 9pcyA1 PHE 19 HZ -0.17 0.01 -0.22 -0.04 7.32 6.89 9pcyA1 SER 20 H 0.28 0.26 0.23 -0.55 8.46 8.69 9pcyA1 SER 20 HA -0.03 0.18 0.99 -0.75 4.49 4.88 9pcyA1 SER 20 HB2 0.08 -0.04 0.09 -0.04 3.95 4.03 9pcyA1 SER 20 HB3 0.04 0.03 0.01 -0.04 3.93 3.97 9pcyA1 VAL 21 H -0.02 0.77 0.39 -0.55 8.24 8.83 9pcyA1 VAL 21 HA 0.06 0.12 0.69 -0.75 4.13 4.25 9pcyA1 VAL 21 HB 0.01 0.06 0.05 -0.04 2.12 2.19 9pcyA1 VAL 21 HG13 0.14 -0.01 -0.26 -0.04 0.97 0.79 9pcyA1 VAL 21 HG23 -0.11 0.01 -0.23 -0.04 0.95 0.58 9pcyA1 PRO 22 HA 0.00 0.13 0.58 -0.51 4.44 4.64 9pcyA1 PRO 22 HB2 -0.00 0.13 0.01 -0.04 2.28 2.37 9pcyA1 PRO 22 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 9pcyA1 PRO 22 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.97 9pcyA1 PRO 22 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 9pcyA1 PRO 22 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 9pcyA1 PRO 22 HD3 0.02 0.12 0.16 -0.04 3.65 3.91 9pcyA1 SER 23 H -0.00 0.25 0.14 -0.55 8.46 8.30 9pcyA1 SER 23 HA -0.02 0.12 0.41 -0.75 4.49 4.25 9pcyA1 SER 23 HB2 -0.00 -0.10 0.15 -0.04 3.95 3.95 9pcyA1 SER 23 HB3 0.00 0.15 0.10 -0.04 3.93 4.15 9pcyA1 GLY 24 H -0.04 0.72 0.36 -0.55 8.43 8.92 9pcyA1 GLY 24 HA2 -0.04 -0.11 -0.00 -0.51 4.01 3.35 9pcyA1 GLY 24 HA3 -0.02 0.05 0.50 -0.51 4.01 4.02 9pcyA1 GLU 25 H -0.05 0.47 -0.10 -0.55 8.60 8.37 9pcyA1 GLU 25 HA -0.03 0.01 0.37 -0.75 4.29 3.88 9pcyA1 GLU 25 HB2 -0.02 0.10 0.07 -0.04 2.09 2.20 9pcyA1 GLU 25 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.88 9pcyA1 GLU 25 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 9pcyA1 GLU 25 HG3 -0.02 0.00 -0.41 -0.04 2.34 1.86 9pcyA1 LYS 26 H -0.04 0.14 0.14 -0.55 8.42 8.10 9pcyA1 LYS 26 HA -0.06 0.15 0.70 -0.75 4.32 4.35 9pcyA1 LYS 26 HB2 -0.05 0.01 -0.01 -0.04 1.87 1.77 9pcyA1 LYS 26 HB3 -0.05 0.02 0.03 -0.04 1.79 1.75 9pcyA1 LYS 26 HG2 -0.03 0.03 0.12 -0.04 1.46 1.53 9pcyA1 LYS 26 HG3 -0.04 -0.03 0.16 -0.04 1.46 1.51 9pcyA1 LYS 26 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 9pcyA1 LYS 26 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.59 9pcyA1 LYS 26 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 9pcyA1 LYS 26 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 9pcyA1 ILE 27 H -0.07 0.65 0.31 -0.55 8.25 8.59 9pcyA1 ILE 27 HA -0.13 0.14 0.69 -0.75 4.18 4.13 9pcyA1 ILE 27 HB -0.03 -0.03 0.05 -0.04 1.89 1.84 9pcyA1 ILE 27 HG12 -0.00 -0.00 -0.15 -0.04 1.49 1.30 9pcyA1 ILE 27 HG13 -0.06 0.07 -0.09 -0.04 1.21 1.09 9pcyA1 ILE 27 HG23 -0.58 0.01 -0.16 -0.04 0.93 0.15 9pcyA1 ILE 27 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.66 9pcyA1 VAL 28 H -0.23 0.80 0.42 -0.55 8.24 8.68 9pcyA1 VAL 28 HA -0.04 0.21 1.00 -0.75 4.13 4.55 9pcyA1 VAL 28 HB -0.09 -0.06 0.10 -0.04 2.12 2.03 9pcyA1 VAL 28 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 9pcyA1 VAL 28 HG23 -0.06 0.02 -0.17 -0.04 0.95 0.70 9pcyA1 PHE 29 H 0.23 0.79 0.35 -0.55 8.34 9.16 9pcyA1 PHE 29 HA 0.06 0.28 0.94 -0.75 4.62 5.14 9pcyA1 PHE 29 HB2 0.20 -0.06 0.05 -0.04 3.15 3.30 9pcyA1 PHE 29 HB3 0.12 -0.00 -0.12 -0.04 3.06 3.02 9pcyA1 PHE 29 HD2 0.18 0.02 -0.27 -0.04 7.28 7.17 9pcyA1 PHE 29 HE2 -0.22 0.03 -0.22 -0.04 7.38 6.93 9pcyA1 PHE 29 HZ -0.63 -0.01 -0.21 -0.04 7.32 6.42 9pcyA1 LYS 30 H 0.13 0.68 0.33 -0.55 8.42 9.00 9pcyA1 LYS 30 HA 0.10 0.25 0.96 -0.75 4.32 4.88 9pcyA1 LYS 30 HB2 0.04 -0.04 -0.11 -0.04 1.87 1.71 9pcyA1 LYS 30 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 9pcyA1 LYS 30 HG2 0.04 -0.02 -0.36 -0.04 1.46 1.08 9pcyA1 LYS 30 HG3 0.04 0.26 -0.12 -0.04 1.46 1.60 9pcyA1 LYS 30 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 9pcyA1 LYS 30 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 9pcyA1 LYS 30 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 9pcyA1 LYS 30 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 9pcyA1 ASN 31 H 0.08 0.84 0.10 -0.55 8.53 8.99 9pcyA1 ASN 31 HA 0.22 0.05 0.49 -0.75 4.76 4.76 9pcyA1 ASN 31 HB2 0.01 0.05 0.07 -0.04 2.88 2.97 9pcyA1 ASN 31 HB3 0.03 -0.09 -0.04 -0.04 2.79 2.65 9pcyA1 ASN 31 HD21 -0.14 0.42 -0.36 -0.04 7.03 6.91 9pcyA1 ASN 31 HD22 0.08 0.36 -0.26 -0.04 7.74 7.88 9pcyA1 ASN 32 H 0.14 0.44 0.42 -0.55 8.53 8.99 9pcyA1 ASN 32 HA 0.09 0.04 0.64 -0.75 4.76 4.77 9pcyA1 ASN 32 HB2 0.06 -0.07 0.07 -0.04 2.88 2.89 9pcyA1 ASN 32 HB3 0.08 0.21 0.04 -0.04 2.79 3.08 9pcyA1 ASN 32 HD21 0.03 0.54 0.11 -0.04 7.03 7.67 9pcyA1 ASN 32 HD22 0.03 -0.09 -0.04 -0.04 7.74 7.59 9pcyA1 ALA 33 H 0.21 0.70 0.37 -0.55 8.40 9.13 9pcyA1 ALA 33 HA 0.24 0.08 0.53 -0.75 4.34 4.43 9pcyA1 ALA 33 HB3 0.04 -0.03 -0.05 -0.04 1.41 1.33 9pcyA1 GLY 34 H -0.29 0.13 0.13 -0.55 8.43 7.85 9pcyA1 GLY 34 HA2 -0.32 0.04 0.33 -0.51 4.01 3.54 9pcyA1 GLY 34 HA3 -0.13 0.14 0.31 -0.51 4.01 3.82 9pcyA1 PHE 35 H -0.86 -0.12 -0.41 -0.55 8.34 6.39 9pcyA1 PHE 35 HA -1.28 0.13 0.07 -0.75 4.62 2.78 9pcyA1 PHE 35 HB2 -0.14 0.11 -0.13 -0.04 3.15 2.95 9pcyA1 PHE 35 HB3 -0.13 -0.05 -0.23 -0.04 3.06 2.61 9pcyA1 PHE 35 HD2 -0.03 0.09 -0.31 -0.04 7.28 6.98 9pcyA1 PHE 35 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.32 9pcyA1 PHE 35 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25 9pcyA1 PRO 36 HA 0.12 0.21 0.39 -0.51 4.44 4.65 9pcyA1 PRO 36 HB2 0.00 -0.01 -0.11 -0.04 2.28 2.12 9pcyA1 PRO 36 HB3 0.06 0.01 0.10 -0.04 2.02 2.16 9pcyA1 PRO 36 HG2 -0.09 -0.01 0.00 -0.04 2.03 1.89 9pcyA1 PRO 36 HG3 -0.02 -0.01 0.04 -0.04 2.03 2.00 9pcyA1 PRO 36 HD2 -0.01 0.11 0.27 -0.04 3.68 4.01 9pcyA1 PRO 36 HD3 0.03 0.06 0.19 -0.04 3.65 3.89 9pcyA1 HIS 37 H 0.10 0.70 0.24 -0.55 8.41 8.90 9pcyA1 HIS 37 HA -0.00 0.10 0.62 -0.75 4.63 4.59 9pcyA1 HIS 37 HB2 0.01 -0.03 -0.11 -0.04 3.26 3.08 9pcyA1 HIS 37 HB3 -0.10 -0.02 0.03 -0.04 3.20 3.07 9pcyA1 HIS 37 HD2 0.12 -0.10 -0.20 -0.04 6.97 6.74 9pcyA1 HIS 37 HE1 -0.13 -0.02 -0.23 -0.04 7.75 7.32 9pcyA1 ASN 38 H 0.01 0.41 0.25 -0.55 8.53 8.65 9pcyA1 ASN 38 HA -0.13 0.07 0.36 -0.75 4.76 4.31 9pcyA1 ASN 38 HB2 -0.18 0.05 0.08 -0.04 2.88 2.78 9pcyA1 ASN 38 HB3 -0.08 0.11 0.07 -0.04 2.79 2.85 9pcyA1 ASN 38 HD21 -0.07 0.37 -0.03 -0.04 7.03 7.26 9pcyA1 ASN 38 HD22 -0.05 -0.13 -0.03 -0.04 7.74 7.50 9pcyA1 VAL 39 H -0.36 0.22 0.07 -0.55 8.24 7.62 9pcyA1 VAL 39 HA -0.15 0.23 0.76 -0.75 4.13 4.22 9pcyA1 VAL 39 HB -0.41 0.01 0.08 -0.04 2.12 1.76 9pcyA1 VAL 39 HG13 -1.01 0.01 -0.22 -0.04 0.97 -0.29 9pcyA1 VAL 39 HG23 -0.65 0.03 -0.33 -0.04 0.95 -0.03 9pcyA1 VAL 40 H -0.42 0.77 0.29 -0.55 8.24 8.33 9pcyA1 VAL 40 HA -0.13 0.07 0.89 -0.75 4.13 4.20 9pcyA1 VAL 40 HB -1.25 -0.01 0.06 -0.04 2.12 0.89 9pcyA1 VAL 40 HG13 -0.10 0.01 -0.09 -0.04 0.97 0.75 9pcyA1 VAL 40 HG23 -0.21 0.04 -0.09 -0.04 0.95 0.65 9pcyA1 PHE 41 H 0.23 0.14 0.10 -0.55 8.34 8.25 9pcyA1 PHE 41 HA 0.14 0.22 0.87 -0.75 4.62 5.09 9pcyA1 PHE 41 HB2 0.10 -0.07 -0.01 -0.04 3.15 3.12 9pcyA1 PHE 41 HB3 0.16 0.12 -0.13 -0.04 3.06 3.16 9pcyA1 PHE 41 HD2 0.18 0.01 -0.42 -0.04 7.28 7.01 9pcyA1 PHE 41 HE2 0.16 0.10 -0.21 -0.04 7.38 7.40 9pcyA1 PHE 41 HZ 0.02 -0.00 -0.20 -0.04 7.32 7.10 9pcyA1 ASP 42 H 0.24 0.77 0.23 -0.55 8.40 9.10 9pcyA1 ASP 42 HA 0.27 0.01 0.48 -0.75 4.63 4.63 9pcyA1 ASP 42 HB2 0.16 0.06 0.01 -0.04 2.71 2.90 9pcyA1 ASP 42 HB3 0.11 0.09 0.19 -0.04 2.70 3.05 9pcyA1 GLU 43 H 0.14 0.19 0.20 -0.55 8.60 8.58 9pcyA1 GLU 43 HA 0.08 0.05 0.25 -0.75 4.29 3.92 9pcyA1 GLU 43 HB2 0.04 0.02 0.07 -0.04 2.09 2.18 9pcyA1 GLU 43 HB3 0.08 0.01 0.14 -0.04 1.99 2.18 9pcyA1 GLU 43 HG2 0.07 -0.04 0.11 -0.04 2.34 2.44 9pcyA1 GLU 43 HG3 0.04 0.02 -0.06 -0.04 2.34 2.30 9pcyA1 ASP 44 H 0.04 -0.04 -0.41 -0.55 8.40 7.45 9pcyA1 ASP 44 HA 0.00 0.14 0.66 -0.75 4.63 4.68 9pcyA1 ASP 44 HB2 0.01 -0.01 0.05 -0.04 2.71 2.71 9pcyA1 ASP 44 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 9pcyA1 GLU 45 H 0.03 -0.03 -0.08 -0.55 8.60 7.98 9pcyA1 GLU 45 HA -0.01 0.09 0.48 -0.75 4.29 4.10 9pcyA1 GLU 45 HB2 0.04 -0.01 0.27 -0.04 2.09 2.36 9pcyA1 GLU 45 HB3 0.02 -0.00 0.18 -0.04 1.99 2.14 9pcyA1 GLU 45 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 9pcyA1 GLU 45 HG3 0.00 -0.10 0.03 -0.04 2.34 2.24 9pcyA1 ILE 46 H -0.05 0.65 -0.21 -0.55 8.25 8.09 9pcyA1 ILE 46 HA -0.33 0.23 0.62 -0.75 4.18 3.94 9pcyA1 ILE 46 HB -0.32 0.07 -0.09 -0.04 1.89 1.51 9pcyA1 ILE 46 HG12 0.01 0.00 -0.43 -0.04 1.49 1.03 9pcyA1 ILE 46 HG13 -0.07 -0.01 -0.28 -0.04 1.21 0.82 9pcyA1 ILE 46 HG23 0.16 -0.01 -0.17 -0.04 0.93 0.88 9pcyA1 ILE 46 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 9pcyA1 PRO 47 HA -0.13 0.03 0.60 -0.51 4.44 4.43 9pcyA1 PRO 47 HB2 -0.11 -0.08 0.06 -0.04 2.28 2.11 9pcyA1 PRO 47 HB3 -0.13 0.02 0.18 -0.04 2.02 2.05 9pcyA1 PRO 47 HG2 -0.38 -0.06 0.04 -0.04 2.03 1.59 9pcyA1 PRO 47 HG3 -0.28 0.19 -0.15 -0.04 2.03 1.75 9pcyA1 PRO 47 HD2 -1.60 0.11 0.07 -0.04 3.68 2.22 9pcyA1 PRO 47 HD3 -0.80 0.14 -0.03 -0.04 3.65 2.92 9pcyA1 ALA 48 H -0.07 0.18 0.27 -0.55 8.40 8.23 9pcyA1 ALA 48 HA -0.04 0.12 0.26 -0.75 4.34 3.91 9pcyA1 ALA 48 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 9pcyA1 GLY 49 H -0.04 0.02 -0.41 -0.55 8.43 7.46 9pcyA1 GLY 49 HA2 -0.01 0.01 0.34 -0.51 4.01 3.83 9pcyA1 GLY 49 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.72 9pcyA1 VAL 50 H -0.05 0.64 -0.24 -0.55 8.24 8.05 9pcyA1 VAL 50 HA 0.01 0.06 0.78 -0.75 4.13 4.22 9pcyA1 VAL 50 HB 0.01 0.08 0.07 -0.04 2.12 2.23 9pcyA1 VAL 50 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 9pcyA1 VAL 50 HG23 0.08 -0.03 -0.06 -0.04 0.95 0.90 9pcyA1 ASP 51 H 0.00 0.17 0.09 -0.55 8.40 8.11 9pcyA1 ASP 51 HA 0.00 0.13 0.43 -0.75 4.63 4.44 9pcyA1 ASP 51 HB2 0.01 0.12 0.12 -0.04 2.71 2.91 9pcyA1 ASP 51 HB3 0.01 -0.03 0.13 -0.04 2.70 2.77 9pcyA1 ALA 52 H 0.03 0.21 0.17 -0.55 8.40 8.26 9pcyA1 ALA 52 HA 0.07 0.12 0.27 -0.75 4.34 4.04 9pcyA1 ALA 52 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 9pcyA1 VAL 53 H 0.04 0.07 -0.28 -0.55 8.24 7.53 9pcyA1 VAL 53 HA 0.05 0.09 0.39 -0.75 4.13 3.91 9pcyA1 VAL 53 HB 0.03 -0.00 0.01 -0.04 2.12 2.12 9pcyA1 VAL 53 HG13 0.03 0.02 -0.01 -0.04 0.97 0.97 9pcyA1 VAL 53 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 9pcyA1 LYS 54 H 0.02 0.50 -0.35 -0.55 8.42 8.05 9pcyA1 LYS 54 HA 0.03 0.08 0.50 -0.75 4.32 4.16 9pcyA1 LYS 54 HB2 0.00 0.10 -0.00 -0.04 1.87 1.92 9pcyA1 LYS 54 HB3 0.00 -0.03 0.09 -0.04 1.79 1.82 9pcyA1 LYS 54 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 9pcyA1 LYS 54 HG3 0.01 -0.03 0.07 -0.04 1.46 1.46 9pcyA1 LYS 54 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 9pcyA1 LYS 54 HD3 0.02 0.00 -0.15 -0.04 1.68 1.51 9pcyA1 LYS 54 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 9pcyA1 LYS 54 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 9pcyA1 ILE 55 H 0.01 0.30 -0.25 -0.55 8.25 7.76 9pcyA1 ILE 55 HA -0.02 0.16 0.81 -0.75 4.18 4.37 9pcyA1 ILE 55 HB -0.88 -0.03 -0.05 -0.04 1.89 0.88 9pcyA1 ILE 55 HG12 -0.15 0.05 -0.06 -0.04 1.49 1.28 9pcyA1 ILE 55 HG13 -1.14 -0.03 -0.16 -0.04 1.21 -0.16 9pcyA1 ILE 55 HG23 -0.18 -0.01 -0.24 -0.04 0.93 0.46 9pcyA1 ILE 55 HD13 -0.01 0.01 -0.24 -0.04 0.88 0.59 9pcyA1 SER 56 H 0.12 0.49 0.14 -0.55 8.46 8.66 9pcyA1 SER 56 HA 0.29 0.13 0.66 -0.75 4.49 4.82 9pcyA1 SER 56 HB2 0.08 -0.01 0.02 -0.04 3.95 4.00 9pcyA1 SER 56 HB3 0.04 0.01 0.03 -0.04 3.93 3.96 9pcyA1 MET 57 H -0.19 0.68 0.34 -0.55 8.47 8.74 9pcyA1 MET 57 HA -0.22 0.11 0.47 -0.75 4.52 4.13 9pcyA1 MET 57 HB2 -1.35 0.04 0.15 -0.04 2.15 0.95 9pcyA1 MET 57 HB3 -0.42 -0.21 0.11 -0.04 2.03 1.47 9pcyA1 MET 57 HG2 -0.37 -0.11 -0.04 -0.04 2.63 2.07 9pcyA1 MET 57 HG3 -0.21 0.18 -0.26 -0.04 2.56 2.22 9pcyA1 MET 57 HE3 -0.03 -0.02 -0.11 -0.04 2.10 1.90 9pcyA1 PRO 58 HA -0.01 0.00 0.33 -0.51 4.44 4.25 9pcyA1 PRO 58 HB2 -0.01 -0.06 0.13 -0.04 2.28 2.30 9pcyA1 PRO 58 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 9pcyA1 PRO 58 HG2 0.01 0.01 0.11 -0.04 2.03 2.13 9pcyA1 PRO 58 HG3 0.02 0.10 0.14 -0.04 2.03 2.24 9pcyA1 PRO 58 HD2 -0.03 0.03 0.20 -0.04 3.68 3.85 9pcyA1 PRO 58 HD3 0.02 0.34 0.32 -0.04 3.65 4.29 9pcyA1 GLU 59 H -0.02 0.10 0.18 -0.55 8.60 8.31 9pcyA1 GLU 59 HA -0.04 0.10 0.34 -0.75 4.29 3.94 9pcyA1 GLU 59 HB2 0.00 -0.07 0.10 -0.04 2.09 2.08 9pcyA1 GLU 59 HB3 0.00 0.03 -0.02 -0.04 1.99 1.96 9pcyA1 GLU 59 HG2 -0.00 0.02 0.10 -0.04 2.34 2.41 9pcyA1 GLU 59 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 9pcyA1 GLU 60 H -0.01 -0.03 -0.38 -0.55 8.60 7.63 9pcyA1 GLU 60 HA -0.01 0.02 0.35 -0.75 4.29 3.90 9pcyA1 GLU 60 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.05 9pcyA1 GLU 60 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.93 9pcyA1 GLU 60 HG2 -0.00 0.03 -0.12 -0.04 2.34 2.21 9pcyA1 GLU 60 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 9pcyA1 GLU 61 H -0.03 0.48 -0.25 -0.55 8.60 8.26 9pcyA1 GLU 61 HA -0.02 0.07 0.70 -0.75 4.29 4.29 9pcyA1 GLU 61 HB2 -0.04 0.10 0.02 -0.04 2.09 2.13 9pcyA1 GLU 61 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.91 9pcyA1 GLU 61 HG2 -0.00 0.02 -0.06 -0.04 2.34 2.25 9pcyA1 GLU 61 HG3 -0.01 -0.11 -0.12 -0.04 2.34 2.06 9pcyA1 LEU 62 H -0.02 0.21 0.17 -0.55 8.37 8.18 9pcyA1 LEU 62 HA -0.05 0.06 0.49 -0.75 4.35 4.10 9pcyA1 LEU 62 HB2 -0.01 0.07 -0.15 -0.04 1.64 1.51 9pcyA1 LEU 62 HB3 -0.04 0.13 -0.07 -0.04 1.64 1.62 9pcyA1 LEU 62 HG -0.02 0.03 -0.41 -0.04 1.64 1.19 9pcyA1 LEU 62 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 9pcyA1 LEU 62 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.64 9pcyA1 LEU 63 H -0.00 0.67 0.27 -0.55 8.37 8.76 9pcyA1 LEU 63 HA 0.00 -0.00 0.59 -0.75 4.35 4.19 9pcyA1 LEU 63 HB2 0.09 -0.03 0.09 -0.04 1.64 1.75 9pcyA1 LEU 63 HB3 0.04 0.05 -0.03 -0.04 1.64 1.66 9pcyA1 LEU 63 HG -0.01 -0.02 -0.05 -0.04 1.64 1.52 9pcyA1 LEU 63 HD13 0.11 0.01 -0.32 -0.04 0.93 0.68 9pcyA1 LEU 63 HD23 0.06 -0.01 -0.19 -0.04 0.89 0.71 9pcyA1 ASN 64 H -0.01 0.20 0.31 -0.55 8.53 8.48 9pcyA1 ASN 64 HA 0.05 0.06 0.55 -0.75 4.76 4.66 9pcyA1 ASN 64 HB2 0.01 0.00 0.02 -0.04 2.88 2.87 9pcyA1 ASN 64 HB3 0.01 0.04 0.03 -0.04 2.79 2.82 9pcyA1 ASN 64 HD21 -0.01 0.46 0.30 -0.04 7.03 7.75 9pcyA1 ASN 64 HD22 -0.01 -0.05 0.15 -0.04 7.74 7.79 9pcyA1 ALA 65 H -0.10 -0.01 0.11 -0.55 8.40 7.86 9pcyA1 ALA 65 HA -0.34 0.17 0.67 -0.75 4.34 4.09 9pcyA1 ALA 65 HB3 -0.12 -0.00 0.10 -0.04 1.41 1.35 9pcyA1 PRO 66 HA -0.56 0.11 0.37 -0.51 4.44 3.85 9pcyA1 PRO 66 HB2 -0.13 0.07 0.04 -0.04 2.28 2.22 9pcyA1 PRO 66 HB3 -0.37 0.03 0.08 -0.04 2.02 1.72 9pcyA1 PRO 66 HG2 -0.18 0.01 0.05 -0.04 2.03 1.86 9pcyA1 PRO 66 HG3 -0.15 0.04 0.07 -0.04 2.03 1.95 9pcyA1 PRO 66 HD2 -0.30 0.05 0.23 -0.04 3.68 3.61 9pcyA1 PRO 66 HD3 -0.89 0.17 0.17 -0.04 3.65 3.06 9pcyA1 GLY 67 H -0.06 0.69 0.25 -0.55 8.43 8.77 9pcyA1 GLY 67 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 9pcyA1 GLY 67 HA3 -0.04 0.03 0.39 -0.51 4.01 3.88 9pcyA1 GLU 68 H -0.08 0.38 -0.78 -0.55 8.60 7.57 9pcyA1 GLU 68 HA -0.00 -0.02 0.40 -0.75 4.29 3.92 9pcyA1 GLU 68 HB2 -0.02 0.05 0.05 -0.04 2.09 2.12 9pcyA1 GLU 68 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 9pcyA1 GLU 68 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.33 9pcyA1 GLU 68 HG3 -0.08 0.17 -0.03 -0.04 2.34 2.35 9pcyA1 THR 69 H 0.05 0.11 0.25 -0.55 8.28 8.13 9pcyA1 THR 69 HA 0.11 0.29 1.06 -0.75 4.39 5.10 9pcyA1 THR 69 HB 0.06 0.01 -0.01 -0.04 4.32 4.35 9pcyA1 THR 69 HG23 0.04 0.05 -0.08 -0.04 1.22 1.18 9pcyA1 TYR 70 H 0.22 0.70 0.42 -0.55 8.29 9.08 9pcyA1 TYR 70 HA 0.06 0.10 0.68 -0.75 4.56 4.65 9pcyA1 TYR 70 HB2 0.04 -0.00 -0.06 -0.04 3.06 3.00 9pcyA1 TYR 70 HB3 0.11 -0.01 0.02 -0.04 2.98 3.06 9pcyA1 TYR 70 HD2 -0.02 -0.03 -0.03 -0.04 7.15 7.03 9pcyA1 TYR 70 HE2 0.06 0.04 -0.03 -0.04 6.85 6.88 9pcyA1 VAL 71 H -0.64 0.26 0.19 -0.55 8.24 7.50 9pcyA1 VAL 71 HA -0.13 0.31 1.01 -0.75 4.13 4.57 9pcyA1 VAL 71 HB -0.14 -0.03 0.00 -0.04 2.12 1.91 9pcyA1 VAL 71 HG13 -0.09 0.02 -0.13 -0.04 0.97 0.72 9pcyA1 VAL 71 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.63 9pcyA1 VAL 72 H -0.11 0.76 0.28 -0.55 8.24 8.62 9pcyA1 VAL 72 HA -0.15 0.09 0.63 -0.75 4.13 3.94 9pcyA1 VAL 72 HB -0.16 0.11 -0.18 -0.04 2.12 1.85 9pcyA1 VAL 72 HG13 0.25 -0.01 -0.13 -0.04 0.97 1.04 9pcyA1 VAL 72 HG23 -0.08 0.03 -0.03 -0.04 0.95 0.82 9pcyA1 THR 73 H -0.08 0.22 0.11 -0.55 8.28 7.98 9pcyA1 THR 73 HA -0.08 0.29 0.84 -0.75 4.39 4.69 9pcyA1 THR 73 HB -0.05 -0.03 0.13 -0.04 4.32 4.32 9pcyA1 THR 73 HG23 -0.05 0.01 -0.24 -0.04 1.22 0.90 9pcyA1 LEU 74 H -0.12 0.71 0.08 -0.55 8.37 8.48 9pcyA1 LEU 74 HA -0.22 0.08 0.65 -0.75 4.35 4.11 9pcyA1 LEU 74 HB2 -0.27 0.01 0.10 -0.04 1.64 1.44 9pcyA1 LEU 74 HB3 -0.63 0.05 -0.05 -0.04 1.64 0.96 9pcyA1 LEU 74 HG -0.22 0.05 -0.15 -0.04 1.64 1.28 9pcyA1 LEU 74 HD13 -0.55 -0.00 -0.14 -0.04 0.93 0.19 9pcyA1 LEU 74 HD23 -0.53 0.01 -0.26 -0.04 0.89 0.06 9pcyA1 ASP 75 H -0.05 0.32 0.05 -0.55 8.40 8.17 9pcyA1 ASP 75 HA -0.02 0.02 0.37 -0.75 4.63 4.24 9pcyA1 ASP 75 HB2 -0.02 0.05 0.05 -0.04 2.71 2.76 9pcyA1 ASP 75 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 9pcyA1 THR 76 H 0.07 0.06 0.01 -0.55 8.28 7.87 9pcyA1 THR 76 HA 0.04 0.01 0.39 -0.75 4.39 4.08 9pcyA1 THR 76 HB 0.12 0.04 0.02 -0.04 4.32 4.46 9pcyA1 THR 76 HG23 0.03 0.03 0.01 -0.04 1.22 1.25 9pcyA1 LYS 77 H 0.05 0.02 0.18 -0.55 8.42 8.12 9pcyA1 LYS 77 HA 0.08 0.17 0.46 -0.75 4.32 4.28 9pcyA1 LYS 77 HB2 0.03 -0.08 0.11 -0.04 1.87 1.89 9pcyA1 LYS 77 HB3 0.04 0.04 0.14 -0.04 1.79 1.97 9pcyA1 LYS 77 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 9pcyA1 LYS 77 HG3 0.02 -0.01 0.12 -0.04 1.46 1.55 9pcyA1 LYS 77 HD2 0.02 -0.02 0.06 -0.04 1.69 1.70 9pcyA1 LYS 77 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 9pcyA1 LYS 77 HE2 0.01 0.02 0.05 -0.04 2.99 3.02 9pcyA1 LYS 77 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 9pcyA1 GLY 78 H 0.11 0.60 0.39 -0.55 8.43 8.97 9pcyA1 GLY 78 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 9pcyA1 GLY 78 HA3 0.01 0.14 0.69 -0.51 4.01 4.34 9pcyA1 THR 79 H -0.01 0.19 0.11 -0.55 8.28 8.02 9pcyA1 THR 79 HA 0.13 0.15 0.89 -0.75 4.39 4.81 9pcyA1 THR 79 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 9pcyA1 THR 79 HG23 0.03 0.01 -0.15 -0.04 1.22 1.06 9pcyA1 TYR 80 H 0.31 0.75 0.26 -0.55 8.29 9.07 9pcyA1 TYR 80 HA 0.15 0.31 1.01 -0.75 4.56 5.28 9pcyA1 TYR 80 HB2 0.20 0.04 0.17 -0.04 3.06 3.43 9pcyA1 TYR 80 HB3 0.44 -0.01 -0.03 -0.04 2.98 3.33 9pcyA1 TYR 80 HD2 -0.12 -0.02 -0.26 -0.04 7.15 6.71 9pcyA1 TYR 80 HE2 -0.09 0.06 -0.19 -0.04 6.85 6.58 9pcyA1 SER 81 H 0.18 0.78 0.34 -0.55 8.46 9.22 9pcyA1 SER 81 HA -0.14 0.14 1.09 -0.75 4.49 4.83 9pcyA1 SER 81 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 9pcyA1 SER 81 HB3 -0.01 -0.11 0.13 -0.04 3.93 3.90 9pcyA1 PHE 82 H -0.85 0.67 0.34 -0.55 8.34 7.94 9pcyA1 PHE 82 HA -0.26 0.12 0.96 -0.75 4.62 4.69 9pcyA1 PHE 82 HB2 -0.97 -0.00 -0.10 -0.04 3.15 2.04 9pcyA1 PHE 82 HB3 -1.80 0.00 -0.32 -0.04 3.06 0.90 9pcyA1 PHE 82 HD2 -0.56 0.05 -0.34 -0.04 7.28 6.39 9pcyA1 PHE 82 HE2 -1.06 -0.00 -0.24 -0.04 7.38 6.03 9pcyA1 PHE 82 HZ 0.11 0.19 -0.10 -0.04 7.32 7.48 9pcyA1 TYR 83 H -0.27 0.68 0.36 -0.55 8.29 8.51 9pcyA1 TYR 83 HA 0.15 0.18 0.75 -0.75 4.56 4.89 9pcyA1 TYR 83 HB2 0.07 0.07 0.01 -0.04 3.06 3.16 9pcyA1 TYR 83 HB3 -0.04 0.04 -0.15 -0.04 2.98 2.79 9pcyA1 TYR 83 HD2 -0.00 -0.01 -0.37 -0.04 7.15 6.72 9pcyA1 TYR 83 HE2 0.02 -0.03 -0.26 -0.04 6.85 6.53 9pcyA1 CYS 84 H 0.44 0.75 0.20 -0.55 8.50 9.35 9pcyA1 CYS 84 HA 0.07 0.15 0.76 -0.75 4.58 4.81 9pcyA1 CYS 84 HB2 -0.10 0.08 0.08 -0.04 2.97 2.99 9pcyA1 CYS 84 HB3 0.18 0.09 0.17 -0.04 2.97 3.38 9pcyA1 SER 85 H 0.00 0.19 -0.01 -0.55 8.46 8.09 9pcyA1 SER 85 HA 0.32 -0.01 0.21 -0.75 4.49 4.26 9pcyA1 SER 85 HB2 0.11 0.00 0.00 -0.04 3.95 4.02 9pcyA1 SER 85 HB3 0.15 -0.02 0.05 -0.04 3.93 4.07 9pcyA1 PRO 86 HA -0.10 0.04 0.33 -0.51 4.44 4.21 9pcyA1 PRO 86 HB2 -0.50 0.10 -0.00 -0.04 2.28 1.84 9pcyA1 PRO 86 HB3 -0.16 0.00 0.04 -0.04 2.02 1.86 9pcyA1 PRO 86 HG2 -0.28 0.17 -0.17 -0.04 2.03 1.70 9pcyA1 PRO 86 HG3 -0.13 0.04 -0.20 -0.04 2.03 1.70 9pcyA1 PRO 86 HD2 -0.02 -0.05 -0.16 -0.04 3.68 3.40 9pcyA1 PRO 86 HD3 -0.05 0.15 0.01 -0.04 3.65 3.72 9pcyA1 HIS 87 H 0.05 0.48 -0.60 -0.55 8.41 7.79 9pcyA1 HIS 87 HA 0.04 0.09 0.74 -0.75 4.63 4.74 9pcyA1 HIS 87 HB2 0.09 0.04 0.05 -0.04 3.26 3.41 9pcyA1 HIS 87 HB3 0.06 -0.06 0.18 -0.04 3.20 3.34 9pcyA1 HIS 87 HD2 0.01 -0.05 0.07 -0.04 6.97 6.95 9pcyA1 HIS 87 HE1 -0.19 0.20 -0.12 -0.04 7.75 7.60 9pcyA1 GLN 88 H 0.12 0.52 0.07 -0.55 8.47 8.64 9pcyA1 GLN 88 HA 0.14 0.09 0.35 -0.75 4.36 4.18 9pcyA1 GLN 88 HB2 0.17 0.02 0.01 -0.04 2.15 2.30 9pcyA1 GLN 88 HB3 0.03 -0.00 0.13 -0.04 2.02 2.13 9pcyA1 GLN 88 HG2 -0.08 0.00 -0.22 -0.04 2.40 2.06 9pcyA1 GLN 88 HG3 -0.18 -0.01 -0.07 -0.04 2.39 2.08 9pcyA1 GLN 88 HE21 -1.51 -0.01 -0.10 -0.04 6.97 5.30 9pcyA1 GLN 88 HE22 -0.50 -0.02 -0.06 -0.04 7.69 7.06 9pcyA1 GLY 89 H 0.05 0.18 -0.11 -0.55 8.43 7.99 9pcyA1 GLY 89 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 9pcyA1 GLY 89 HA3 0.03 0.05 0.24 -0.51 4.01 3.82 9pcyA1 ALA 90 H 0.09 0.08 -0.61 -0.55 8.40 7.42 9pcyA1 ALA 90 HA 0.04 0.08 0.53 -0.75 4.34 4.23 9pcyA1 ALA 90 HB3 0.07 0.02 0.14 -0.04 1.41 1.59 9pcyA1 GLY 91 H 0.06 0.47 -0.50 -0.55 8.43 7.91 9pcyA1 GLY 91 HA2 0.04 0.00 0.29 -0.51 4.01 3.84 9pcyA1 GLY 91 HA3 0.04 0.04 0.53 -0.51 4.01 4.11 9pcyA1 MET 92 H 0.13 0.49 -0.06 -0.55 8.47 8.48 9pcyA1 MET 92 HA 0.19 0.16 0.67 -0.75 4.52 4.79 9pcyA1 MET 92 HB2 0.10 0.12 0.07 -0.04 2.15 2.41 9pcyA1 MET 92 HB3 0.22 -0.12 0.08 -0.04 2.03 2.17 9pcyA1 MET 92 HG2 -0.07 -0.12 -0.13 -0.04 2.63 2.27 9pcyA1 MET 92 HG3 0.02 -0.01 -0.27 -0.04 2.56 2.26 9pcyA1 MET 92 HE3 -0.98 -0.02 -0.37 -0.04 2.10 0.69 9pcyA1 VAL 93 H 0.17 0.60 0.28 -0.55 8.24 8.74 9pcyA1 VAL 93 HA 0.09 0.08 0.93 -0.75 4.13 4.48 9pcyA1 VAL 93 HB -0.08 0.06 0.21 -0.04 2.12 2.27 9pcyA1 VAL 93 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.72 9pcyA1 VAL 93 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 9pcyA1 GLY 94 H -0.64 0.68 0.42 -0.55 8.43 8.35 9pcyA1 GLY 94 HA2 -0.31 -0.02 0.34 -0.51 4.01 3.51 9pcyA1 GLY 94 HA3 -0.94 0.13 0.41 -0.51 4.01 3.11 9pcyA1 LYS 95 H -0.22 0.70 0.22 -0.55 8.42 8.57 9pcyA1 LYS 95 HA -0.22 0.15 0.85 -0.75 4.32 4.35 9pcyA1 LYS 95 HB2 -0.14 0.03 -0.18 -0.04 1.87 1.54 9pcyA1 LYS 95 HB3 -0.07 -0.07 0.11 -0.04 1.79 1.73 9pcyA1 LYS 95 HG2 -0.02 0.01 -0.29 -0.04 1.46 1.12 9pcyA1 LYS 95 HG3 -0.03 0.02 -0.15 -0.04 1.46 1.26 9pcyA1 LYS 95 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 9pcyA1 LYS 95 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.52 9pcyA1 LYS 95 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.84 9pcyA1 LYS 95 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 9pcyA1 VAL 96 H 0.12 0.74 0.28 -0.55 8.24 8.84 9pcyA1 VAL 96 HA -0.50 0.16 0.90 -0.75 4.13 3.94 9pcyA1 VAL 96 HB -0.73 0.02 -0.14 -0.04 2.12 1.23 9pcyA1 VAL 96 HG13 0.20 0.03 -0.02 -0.04 0.97 1.14 9pcyA1 VAL 96 HG23 -0.67 -0.01 -0.29 -0.04 0.95 -0.07 9pcyA1 THR 97 H -0.18 0.60 0.31 -0.55 8.28 8.46 9pcyA1 THR 97 HA 0.05 0.14 0.92 -0.75 4.39 4.75 9pcyA1 THR 97 HB -0.00 -0.11 0.26 -0.04 4.32 4.43 9pcyA1 THR 97 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.08 9pcyA1 VAL 98 H 0.10 0.68 0.30 -0.55 8.24 8.78 9pcyA1 VAL 98 HA -0.04 0.22 0.62 -0.75 4.13 4.17 9pcyA1 VAL 98 HB 0.15 -0.10 0.21 -0.04 2.12 2.34 9pcyA1 VAL 98 HG13 -0.03 0.03 -0.34 -0.04 0.97 0.59 9pcyA1 VAL 98 HG23 -0.33 0.01 -0.14 -0.04 0.95 0.45 9pcyA1 ASN 99 H 0.00 0.82 0.34 -0.55 8.53 9.14 9pcyA1 ASN 99 HA 0.02 0.09 0.33 -0.75 4.76 4.45 9pcyA1 ASN 99 HB2 0.01 0.05 0.02 -0.04 2.88 2.92 9pcyA1 ASN 99 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 9pcyA1 ASN 99 HD21 0.01 0.42 0.08 -0.04 7.03 7.50 9pcyA1 ASN 99 HD22 0.02 -0.06 0.02 -0.04 7.74 7.67