============================================================================= 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 -2.819 0.055 3.472 -99.200 -91.000 PHE 19 1.000 3.750 -6.551 3.632 -99.200 -91.000 PHE 29 1.000 -0.038 -2.435 -1.060 -99.200 -91.000 PHE 35 1.000 -15.132 -1.498 -2.012 -99.200 -91.000 HIS 37 0.900 -9.698 0.911 1.447 -99.200 -91.000 PHE 41 1.000 4.599 2.248 -1.127 -99.200 -91.000 TYR 70 0.840 -0.641 0.764 -6.764 -99.200 -91.000 TYR 80 0.840 10.193 0.552 -0.087 -99.200 -91.000 PHE 82 1.000 1.820 -0.183 3.360 -99.200 -91.000 TYR 83 0.840 0.098 8.426 3.173 -99.200 -91.000 HIS 87 0.900 -11.013 5.271 4.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 9pcyA10 LEU 1 H -0.06 0.00 0.10 -0.55 8.37 7.87 9pcyA10 LEU 1 HA -0.08 -0.11 0.20 -0.75 4.35 3.61 9pcyA10 LEU 1 HB2 -0.18 -0.04 -0.07 -0.04 1.64 1.31 9pcyA10 LEU 1 HB3 -0.25 0.09 -0.04 -0.04 1.64 1.40 9pcyA10 LEU 1 HG -0.06 -0.05 0.07 -0.04 1.64 1.56 9pcyA10 LEU 1 HD13 0.07 0.00 0.06 -0.04 0.93 1.02 9pcyA10 LEU 1 HD23 -0.08 -0.01 0.04 -0.04 0.89 0.81 9pcyA10 GLU 2 H -0.13 0.09 0.13 -0.55 8.60 8.14 9pcyA10 GLU 2 HA -0.15 0.14 0.84 -0.75 4.29 4.36 9pcyA10 GLU 2 HB2 -0.07 0.06 0.08 -0.04 2.09 2.12 9pcyA10 GLU 2 HB3 -0.07 -0.04 0.10 -0.04 1.99 1.94 9pcyA10 GLU 2 HG2 -0.09 -0.06 0.13 -0.04 2.34 2.29 9pcyA10 GLU 2 HG3 -0.09 0.04 -0.06 -0.04 2.34 2.19 9pcyA10 VAL 3 H -0.17 0.74 0.32 -0.55 8.24 8.58 9pcyA10 VAL 3 HA -0.14 0.29 0.86 -0.75 4.13 4.39 9pcyA10 VAL 3 HB -0.35 -0.10 -0.10 -0.04 2.12 1.53 9pcyA10 VAL 3 HG13 0.28 0.01 -0.38 -0.04 0.97 0.84 9pcyA10 VAL 3 HG23 -0.52 0.02 -0.37 -0.04 0.95 0.04 9pcyA10 LEU 4 H 0.01 0.78 0.28 -0.55 8.37 8.89 9pcyA10 LEU 4 HA 0.04 0.14 0.81 -0.75 4.35 4.58 9pcyA10 LEU 4 HB2 0.02 -0.05 0.19 -0.04 1.64 1.76 9pcyA10 LEU 4 HB3 0.03 0.10 0.03 -0.04 1.64 1.75 9pcyA10 LEU 4 HG -0.01 0.05 0.02 -0.04 1.64 1.66 9pcyA10 LEU 4 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 9pcyA10 LEU 4 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 9pcyA10 LEU 5 H 0.03 0.76 0.32 -0.55 8.37 8.94 9pcyA10 LEU 5 HA -0.38 0.00 0.54 -0.75 4.35 3.75 9pcyA10 LEU 5 HB2 0.03 -0.12 0.16 -0.04 1.64 1.67 9pcyA10 LEU 5 HB3 -0.62 0.00 -0.08 -0.04 1.64 0.91 9pcyA10 LEU 5 HG 0.10 0.05 -0.31 -0.04 1.64 1.44 9pcyA10 LEU 5 HD13 0.05 -0.02 -0.34 -0.04 0.93 0.58 9pcyA10 LEU 5 HD23 -0.34 -0.01 -0.22 -0.04 0.89 0.28 9pcyA10 GLY 6 H -0.20 0.33 0.13 -0.55 8.43 8.15 9pcyA10 GLY 6 HA2 -0.06 -0.08 0.48 -0.51 4.01 3.83 9pcyA10 GLY 6 HA3 0.07 0.36 0.61 -0.51 4.01 4.53 9pcyA10 SER 7 H 0.00 0.62 0.19 -0.55 8.46 8.73 9pcyA10 SER 7 HA 0.02 0.12 0.50 -0.75 4.49 4.38 9pcyA10 SER 7 HB2 0.02 -0.11 0.09 -0.04 3.95 3.91 9pcyA10 SER 7 HB3 0.02 0.10 0.05 -0.04 3.93 4.07 9pcyA10 GLY 8 H 0.02 0.17 0.15 -0.55 8.43 8.21 9pcyA10 GLY 8 HA2 0.02 0.14 0.33 -0.51 4.01 4.00 9pcyA10 GLY 8 HA3 0.01 0.04 0.31 -0.51 4.01 3.87 9pcyA10 ASP 9 H 0.01 0.01 -0.27 -0.55 8.40 7.60 9pcyA10 ASP 9 HA -0.00 0.15 0.46 -0.75 4.63 4.48 9pcyA10 ASP 9 HB2 -0.00 0.05 0.12 -0.04 2.71 2.84 9pcyA10 ASP 9 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 9pcyA10 GLY 10 H -0.00 0.51 -0.67 -0.55 8.43 7.72 9pcyA10 GLY 10 HA2 -0.03 0.04 0.18 -0.51 4.01 3.69 9pcyA10 GLY 10 HA3 -0.03 0.12 0.56 -0.51 4.01 4.14 9pcyA10 SER 11 H -0.01 -0.01 -0.42 -0.55 8.46 7.48 9pcyA10 SER 11 HA -0.03 0.08 0.36 -0.75 4.49 4.15 9pcyA10 SER 11 HB2 -0.00 0.04 0.03 -0.04 3.95 3.97 9pcyA10 SER 11 HB3 0.00 -0.09 0.03 -0.04 3.93 3.84 9pcyA10 LEU 12 H -0.04 0.15 0.16 -0.55 8.37 8.09 9pcyA10 LEU 12 HA -0.05 0.13 0.45 -0.75 4.35 4.13 9pcyA10 LEU 12 HB2 -0.07 0.01 0.23 -0.04 1.64 1.77 9pcyA10 LEU 12 HB3 -0.15 0.00 0.16 -0.04 1.64 1.62 9pcyA10 LEU 12 HG -0.15 -0.02 0.15 -0.04 1.64 1.59 9pcyA10 LEU 12 HD13 -0.30 -0.01 0.09 -0.04 0.93 0.67 9pcyA10 LEU 12 HD23 -0.39 0.01 0.07 -0.04 0.89 0.54 9pcyA10 VAL 13 H -0.02 0.45 0.27 -0.55 8.24 8.40 9pcyA10 VAL 13 HA 0.13 0.18 0.79 -0.75 4.13 4.48 9pcyA10 VAL 13 HB 0.12 0.08 0.06 -0.04 2.12 2.34 9pcyA10 VAL 13 HG13 0.05 0.01 -0.23 -0.04 0.97 0.76 9pcyA10 VAL 13 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.76 9pcyA10 PHE 14 H 0.47 0.25 0.13 -0.55 8.34 8.64 9pcyA10 PHE 14 HA 0.07 0.13 0.65 -0.75 4.62 4.72 9pcyA10 PHE 14 HB2 0.29 0.03 0.09 -0.04 3.15 3.52 9pcyA10 PHE 14 HB3 0.33 0.14 -0.14 -0.04 3.06 3.34 9pcyA10 PHE 14 HD2 0.25 0.07 -0.24 -0.04 7.28 7.31 9pcyA10 PHE 14 HE2 -0.22 0.04 -0.28 -0.04 7.38 6.88 9pcyA10 PHE 14 HZ -0.07 0.01 -0.34 -0.04 7.32 6.87 9pcyA10 VAL 15 H 0.15 0.67 0.14 -0.55 8.24 8.66 9pcyA10 VAL 15 HA 0.09 -0.00 0.74 -0.75 4.13 4.21 9pcyA10 VAL 15 HB 0.03 0.02 0.14 -0.04 2.12 2.28 9pcyA10 VAL 15 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 9pcyA10 VAL 15 HG23 0.05 0.02 -0.28 -0.04 0.95 0.69 9pcyA10 PRO 16 HA 0.04 0.00 0.36 -0.51 4.44 4.34 9pcyA10 PRO 16 HB2 0.06 0.12 -0.12 -0.04 2.28 2.29 9pcyA10 PRO 16 HB3 -0.05 0.00 0.11 -0.04 2.02 2.04 9pcyA10 PRO 16 HG2 -0.84 0.03 -0.11 -0.04 2.03 1.07 9pcyA10 PRO 16 HG3 -0.52 0.03 0.03 -0.04 2.03 1.53 9pcyA10 PRO 16 HD2 -0.32 0.17 0.41 -0.04 3.68 3.90 9pcyA10 PRO 16 HD3 -0.19 0.07 0.23 -0.04 3.65 3.72 9pcyA10 SER 17 H 0.12 0.04 0.19 -0.55 8.46 8.27 9pcyA10 SER 17 HA 0.25 0.14 0.65 -0.75 4.49 4.77 9pcyA10 SER 17 HB2 0.08 -0.08 0.17 -0.04 3.95 4.09 9pcyA10 SER 17 HB3 0.10 0.06 0.22 -0.04 3.93 4.28 9pcyA10 GLU 18 H 0.16 0.11 0.14 -0.55 8.60 8.46 9pcyA10 GLU 18 HA 0.10 0.32 0.89 -0.75 4.29 4.85 9pcyA10 GLU 18 HB2 0.02 0.01 -0.05 -0.04 2.09 2.03 9pcyA10 GLU 18 HB3 0.07 -0.04 0.09 -0.04 1.99 2.07 9pcyA10 GLU 18 HG2 0.04 0.00 -0.17 -0.04 2.34 2.18 9pcyA10 GLU 18 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 9pcyA10 PHE 19 H 0.02 0.39 0.19 -0.55 8.34 8.39 9pcyA10 PHE 19 HA 0.03 0.07 0.48 -0.75 4.62 4.45 9pcyA10 PHE 19 HB2 0.02 -0.00 0.16 -0.04 3.15 3.29 9pcyA10 PHE 19 HB3 0.04 0.07 -0.17 -0.04 3.06 2.96 9pcyA10 PHE 19 HD2 0.06 0.05 -0.39 -0.04 7.28 6.96 9pcyA10 PHE 19 HE2 0.09 0.05 -0.22 -0.04 7.38 7.26 9pcyA10 PHE 19 HZ -0.17 -0.02 -0.20 -0.04 7.32 6.89 9pcyA10 SER 20 H 0.25 0.28 0.22 -0.55 8.46 8.66 9pcyA10 SER 20 HA -0.09 0.11 0.95 -0.75 4.49 4.71 9pcyA10 SER 20 HB2 0.05 -0.02 0.05 -0.04 3.95 3.99 9pcyA10 SER 20 HB3 0.01 0.08 0.08 -0.04 3.93 4.07 9pcyA10 VAL 21 H -0.03 0.72 0.25 -0.55 8.24 8.63 9pcyA10 VAL 21 HA 0.09 0.18 0.85 -0.75 4.13 4.48 9pcyA10 VAL 21 HB 0.20 0.01 -0.27 -0.04 2.12 2.03 9pcyA10 VAL 21 HG13 -0.10 -0.03 -0.19 -0.04 0.97 0.61 9pcyA10 VAL 21 HG23 0.04 0.04 -0.06 -0.04 0.95 0.93 9pcyA10 PRO 22 HA 0.01 0.23 0.51 -0.51 4.44 4.68 9pcyA10 PRO 22 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 9pcyA10 PRO 22 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 9pcyA10 PRO 22 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 9pcyA10 PRO 22 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 9pcyA10 PRO 22 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 9pcyA10 PRO 22 HD3 0.04 0.14 0.16 -0.04 3.65 3.95 9pcyA10 SER 23 H 0.00 0.43 0.24 -0.55 8.46 8.59 9pcyA10 SER 23 HA -0.01 0.11 0.38 -0.75 4.49 4.21 9pcyA10 SER 23 HB2 0.00 -0.05 0.19 -0.04 3.95 4.05 9pcyA10 SER 23 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 9pcyA10 GLY 24 H -0.02 0.66 0.23 -0.55 8.43 8.75 9pcyA10 GLY 24 HA2 -0.02 -0.06 0.18 -0.51 4.01 3.60 9pcyA10 GLY 24 HA3 -0.01 0.10 0.61 -0.51 4.01 4.20 9pcyA10 GLU 25 H -0.01 0.66 -0.31 -0.55 8.60 8.40 9pcyA10 GLU 25 HA -0.02 -0.01 0.55 -0.75 4.29 4.06 9pcyA10 GLU 25 HB2 0.00 0.11 0.15 -0.04 2.09 2.31 9pcyA10 GLU 25 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 9pcyA10 GLU 25 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 9pcyA10 GLU 25 HG3 -0.00 0.04 -0.08 -0.04 2.34 2.25 9pcyA10 LYS 26 H -0.03 0.18 0.22 -0.55 8.42 8.23 9pcyA10 LYS 26 HA -0.04 -0.01 0.42 -0.75 4.32 3.94 9pcyA10 LYS 26 HB2 -0.05 0.03 -0.11 -0.04 1.87 1.69 9pcyA10 LYS 26 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 9pcyA10 LYS 26 HG2 -0.04 -0.05 0.05 -0.04 1.46 1.38 9pcyA10 LYS 26 HG3 -0.05 -0.00 -0.24 -0.04 1.46 1.12 9pcyA10 LYS 26 HD2 -0.04 0.00 -0.10 -0.04 1.69 1.51 9pcyA10 LYS 26 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 9pcyA10 LYS 26 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.87 9pcyA10 LYS 26 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 9pcyA10 ILE 27 H -0.06 0.65 0.41 -0.55 8.25 8.70 9pcyA10 ILE 27 HA -0.14 0.27 0.80 -0.75 4.18 4.36 9pcyA10 ILE 27 HB -0.09 -0.06 0.11 -0.04 1.89 1.81 9pcyA10 ILE 27 HG12 0.06 0.09 -0.08 -0.04 1.49 1.52 9pcyA10 ILE 27 HG13 -0.03 -0.03 0.04 -0.04 1.21 1.14 9pcyA10 ILE 27 HG23 -0.73 0.00 -0.15 -0.04 0.93 0.02 9pcyA10 ILE 27 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.73 9pcyA10 VAL 28 H -0.24 0.75 0.19 -0.55 8.24 8.39 9pcyA10 VAL 28 HA -0.06 0.15 0.72 -0.75 4.13 4.18 9pcyA10 VAL 28 HB -0.09 -0.07 0.08 -0.04 2.12 2.01 9pcyA10 VAL 28 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.72 9pcyA10 VAL 28 HG23 -0.07 0.03 -0.31 -0.04 0.95 0.56 9pcyA10 PHE 29 H 0.20 0.74 0.11 -0.55 8.34 8.85 9pcyA10 PHE 29 HA 0.03 0.20 0.66 -0.75 4.62 4.76 9pcyA10 PHE 29 HB2 0.18 0.03 0.22 -0.04 3.15 3.54 9pcyA10 PHE 29 HB3 0.09 -0.02 -0.05 -0.04 3.06 3.03 9pcyA10 PHE 29 HD2 0.16 0.11 -0.14 -0.04 7.28 7.37 9pcyA10 PHE 29 HE2 -0.29 0.01 -0.18 -0.04 7.38 6.88 9pcyA10 PHE 29 HZ -0.76 -0.02 -0.20 -0.04 7.32 6.30 9pcyA10 LYS 30 H 0.08 0.69 0.39 -0.55 8.42 9.03 9pcyA10 LYS 30 HA 0.06 0.18 0.51 -0.75 4.32 4.31 9pcyA10 LYS 30 HB2 0.02 -0.03 -0.03 -0.04 1.87 1.79 9pcyA10 LYS 30 HB3 0.03 -0.02 0.09 -0.04 1.79 1.84 9pcyA10 LYS 30 HG2 0.03 -0.04 -0.47 -0.04 1.46 0.94 9pcyA10 LYS 30 HG3 0.01 0.27 -0.11 -0.04 1.46 1.59 9pcyA10 LYS 30 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 9pcyA10 LYS 30 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 9pcyA10 LYS 30 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 9pcyA10 LYS 30 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 9pcyA10 ASN 31 H 0.04 0.73 0.00 -0.55 8.53 8.75 9pcyA10 ASN 31 HA 0.16 0.03 0.45 -0.75 4.76 4.64 9pcyA10 ASN 31 HB2 -0.03 0.18 0.08 -0.04 2.88 3.07 9pcyA10 ASN 31 HB3 -0.20 -0.17 0.12 -0.04 2.79 2.49 9pcyA10 ASN 31 HD21 -0.39 0.51 -0.42 -0.04 7.03 6.69 9pcyA10 ASN 31 HD22 -0.12 0.37 -0.32 -0.04 7.74 7.63 9pcyA10 ASN 32 H 0.16 0.35 0.35 -0.55 8.53 8.83 9pcyA10 ASN 32 HA 0.10 -0.01 0.54 -0.75 4.76 4.64 9pcyA10 ASN 32 HB2 0.06 -0.10 0.03 -0.04 2.88 2.83 9pcyA10 ASN 32 HB3 0.09 0.29 -0.02 -0.04 2.79 3.11 9pcyA10 ASN 32 HD21 0.04 0.66 -0.21 -0.04 7.03 7.49 9pcyA10 ASN 32 HD22 0.04 -0.20 -0.26 -0.04 7.74 7.27 9pcyA10 ALA 33 H 0.21 0.55 0.20 -0.55 8.40 8.81 9pcyA10 ALA 33 HA 0.08 0.08 0.70 -0.75 4.34 4.45 9pcyA10 ALA 33 HB3 0.03 0.03 -0.14 -0.04 1.41 1.29 9pcyA10 GLY 34 H -0.28 0.12 0.12 -0.55 8.43 7.84 9pcyA10 GLY 34 HA2 -0.26 0.02 0.33 -0.51 4.01 3.59 9pcyA10 GLY 34 HA3 -0.10 0.08 0.37 -0.51 4.01 3.85 9pcyA10 PHE 35 H -0.70 -0.10 -0.52 -0.55 8.34 6.47 9pcyA10 PHE 35 HA -1.29 0.13 0.11 -0.75 4.62 2.82 9pcyA10 PHE 35 HB2 -0.15 0.08 -0.06 -0.04 3.15 2.98 9pcyA10 PHE 35 HB3 -0.11 -0.01 -0.25 -0.04 3.06 2.65 9pcyA10 PHE 35 HD2 -0.03 0.05 -0.45 -0.04 7.28 6.81 9pcyA10 PHE 35 HE2 -0.01 0.06 -0.03 -0.04 7.38 7.35 9pcyA10 PHE 35 HZ -0.01 -0.06 -0.00 -0.04 7.32 7.21 9pcyA10 PRO 36 HA 0.11 0.26 0.38 -0.51 4.44 4.68 9pcyA10 PRO 36 HB2 0.01 -0.06 -0.11 -0.04 2.28 2.08 9pcyA10 PRO 36 HB3 0.07 0.04 0.01 -0.04 2.02 2.09 9pcyA10 PRO 36 HG2 -0.04 -0.01 -0.00 -0.04 2.03 1.94 9pcyA10 PRO 36 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 9pcyA10 PRO 36 HD2 -0.01 0.10 0.27 -0.04 3.68 4.00 9pcyA10 PRO 36 HD3 0.05 0.06 0.17 -0.04 3.65 3.89 9pcyA10 HIS 37 H 0.08 0.39 0.24 -0.55 8.41 8.57 9pcyA10 HIS 37 HA 0.01 0.10 0.58 -0.75 4.63 4.57 9pcyA10 HIS 37 HB2 -0.02 -0.03 -0.11 -0.04 3.26 3.07 9pcyA10 HIS 37 HB3 -0.11 -0.01 0.05 -0.04 3.20 3.09 9pcyA10 HIS 37 HD2 0.10 -0.10 -0.19 -0.04 6.97 6.73 9pcyA10 HIS 37 HE1 -0.13 -0.04 -0.18 -0.04 7.75 7.35 9pcyA10 ASN 38 H 0.01 0.39 0.26 -0.55 8.53 8.64 9pcyA10 ASN 38 HA -0.14 0.10 0.39 -0.75 4.76 4.35 9pcyA10 ASN 38 HB2 -0.19 0.06 0.08 -0.04 2.88 2.79 9pcyA10 ASN 38 HB3 -0.08 0.09 -0.05 -0.04 2.79 2.70 9pcyA10 ASN 38 HD21 -0.09 0.29 -0.08 -0.04 7.03 7.10 9pcyA10 ASN 38 HD22 -0.07 -0.12 -0.03 -0.04 7.74 7.49 9pcyA10 VAL 39 H -0.41 0.22 0.12 -0.55 8.24 7.63 9pcyA10 VAL 39 HA -0.24 0.24 0.85 -0.75 4.13 4.23 9pcyA10 VAL 39 HB -0.52 0.01 0.10 -0.04 2.12 1.67 9pcyA10 VAL 39 HG13 -1.26 0.00 -0.21 -0.04 0.97 -0.54 9pcyA10 VAL 39 HG23 -0.69 0.03 -0.26 -0.04 0.95 -0.01 9pcyA10 VAL 40 H -0.45 0.79 0.33 -0.55 8.24 8.37 9pcyA10 VAL 40 HA -0.24 0.10 0.89 -0.75 4.13 4.13 9pcyA10 VAL 40 HB -1.46 -0.01 0.07 -0.04 2.12 0.68 9pcyA10 VAL 40 HG13 -0.18 0.02 -0.08 -0.04 0.97 0.69 9pcyA10 VAL 40 HG23 -0.22 0.02 -0.08 -0.04 0.95 0.62 9pcyA10 PHE 41 H 0.11 0.18 0.12 -0.55 8.34 8.20 9pcyA10 PHE 41 HA 0.09 0.23 0.85 -0.75 4.62 5.05 9pcyA10 PHE 41 HB2 0.07 -0.05 0.04 -0.04 3.15 3.18 9pcyA10 PHE 41 HB3 0.15 0.08 -0.12 -0.04 3.06 3.12 9pcyA10 PHE 41 HD2 0.19 0.03 -0.39 -0.04 7.28 7.08 9pcyA10 PHE 41 HE2 0.20 0.13 -0.22 -0.04 7.38 7.45 9pcyA10 PHE 41 HZ 0.13 0.01 -0.19 -0.04 7.32 7.24 9pcyA10 ASP 42 H 0.26 0.77 0.28 -0.55 8.40 9.16 9pcyA10 ASP 42 HA 0.28 0.01 0.48 -0.75 4.63 4.66 9pcyA10 ASP 42 HB2 0.27 0.07 0.04 -0.04 2.71 3.04 9pcyA10 ASP 42 HB3 0.14 0.07 0.22 -0.04 2.70 3.09 9pcyA10 GLU 43 H 0.13 0.21 0.24 -0.55 8.60 8.64 9pcyA10 GLU 43 HA 0.06 0.07 0.29 -0.75 4.29 3.95 9pcyA10 GLU 43 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 9pcyA10 GLU 43 HB3 0.07 0.01 0.16 -0.04 1.99 2.18 9pcyA10 GLU 43 HG2 0.08 -0.03 0.11 -0.04 2.34 2.45 9pcyA10 GLU 43 HG3 0.04 0.04 -0.06 -0.04 2.34 2.31 9pcyA10 ASP 44 H 0.05 0.02 -0.38 -0.55 8.40 7.54 9pcyA10 ASP 44 HA 0.00 0.13 0.61 -0.75 4.63 4.62 9pcyA10 ASP 44 HB2 0.02 -0.01 -0.00 -0.04 2.71 2.68 9pcyA10 ASP 44 HB3 0.00 0.03 0.08 -0.04 2.70 2.78 9pcyA10 GLU 45 H 0.05 0.42 -0.23 -0.55 8.60 8.29 9pcyA10 GLU 45 HA -0.01 0.15 0.79 -0.75 4.29 4.47 9pcyA10 GLU 45 HB2 0.06 0.00 0.27 -0.04 2.09 2.38 9pcyA10 GLU 45 HB3 0.02 -0.01 0.19 -0.04 1.99 2.15 9pcyA10 GLU 45 HG2 0.00 0.07 -0.09 -0.04 2.34 2.28 9pcyA10 GLU 45 HG3 0.02 -0.13 -0.22 -0.04 2.34 1.97 9pcyA10 ILE 46 H -0.06 0.36 -0.17 -0.55 8.25 7.83 9pcyA10 ILE 46 HA -0.33 0.23 0.58 -0.75 4.18 3.90 9pcyA10 ILE 46 HB -0.46 0.02 -0.04 -0.04 1.89 1.37 9pcyA10 ILE 46 HG12 -0.02 -0.00 -0.24 -0.04 1.49 1.19 9pcyA10 ILE 46 HG13 -0.11 -0.00 -0.22 -0.04 1.21 0.84 9pcyA10 ILE 46 HG23 0.10 0.00 -0.14 -0.04 0.93 0.85 9pcyA10 ILE 46 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 9pcyA10 PRO 47 HA -0.14 -0.00 0.45 -0.51 4.44 4.25 9pcyA10 PRO 47 HB2 -0.12 0.01 -0.04 -0.04 2.28 2.09 9pcyA10 PRO 47 HB3 -0.11 0.05 0.16 -0.04 2.02 2.07 9pcyA10 PRO 47 HG2 -0.43 -0.05 -0.05 -0.04 2.03 1.46 9pcyA10 PRO 47 HG3 -0.20 0.12 -0.30 -0.04 2.03 1.61 9pcyA10 PRO 47 HD2 -1.64 0.07 0.04 -0.04 3.68 2.11 9pcyA10 PRO 47 HD3 -0.62 0.14 -0.12 -0.04 3.65 3.01 9pcyA10 ALA 48 H -0.08 0.11 0.25 -0.55 8.40 8.14 9pcyA10 ALA 48 HA -0.06 0.03 0.38 -0.75 4.34 3.95 9pcyA10 ALA 48 HB3 -0.03 0.01 0.15 -0.04 1.41 1.49 9pcyA10 GLY 49 H -0.04 0.15 0.10 -0.55 8.43 8.09 9pcyA10 GLY 49 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 9pcyA10 GLY 49 HA3 -0.03 0.17 0.71 -0.51 4.01 4.35 9pcyA10 VAL 50 H -0.08 0.64 -0.02 -0.55 8.24 8.24 9pcyA10 VAL 50 HA -0.02 0.03 0.55 -0.75 4.13 3.93 9pcyA10 VAL 50 HB -0.15 0.06 0.06 -0.04 2.12 2.05 9pcyA10 VAL 50 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 9pcyA10 VAL 50 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 9pcyA10 ASP 51 H -0.01 0.22 0.22 -0.55 8.40 8.28 9pcyA10 ASP 51 HA -0.00 0.05 0.44 -0.75 4.63 4.37 9pcyA10 ASP 51 HB2 0.00 0.12 0.15 -0.04 2.71 2.94 9pcyA10 ASP 51 HB3 0.01 0.00 0.22 -0.04 2.70 2.89 9pcyA10 ALA 52 H 0.02 0.24 0.25 -0.55 8.40 8.36 9pcyA10 ALA 52 HA 0.06 0.09 0.29 -0.75 4.34 4.03 9pcyA10 ALA 52 HB3 0.07 0.05 0.11 -0.04 1.41 1.60 9pcyA10 VAL 53 H 0.04 0.04 -0.27 -0.55 8.24 7.50 9pcyA10 VAL 53 HA 0.05 0.09 0.37 -0.75 4.13 3.88 9pcyA10 VAL 53 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 9pcyA10 VAL 53 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 9pcyA10 VAL 53 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 9pcyA10 LYS 54 H 0.03 0.32 -0.29 -0.55 8.42 7.93 9pcyA10 LYS 54 HA 0.05 0.11 0.53 -0.75 4.32 4.26 9pcyA10 LYS 54 HB2 0.02 0.07 0.12 -0.04 1.87 2.03 9pcyA10 LYS 54 HB3 0.03 0.00 0.02 -0.04 1.79 1.80 9pcyA10 LYS 54 HG2 0.03 0.04 0.01 -0.04 1.46 1.49 9pcyA10 LYS 54 HG3 0.02 -0.11 0.02 -0.04 1.46 1.35 9pcyA10 LYS 54 HD2 0.01 -0.05 0.08 -0.04 1.69 1.69 9pcyA10 LYS 54 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 9pcyA10 LYS 54 HE2 0.01 -0.04 0.04 -0.04 2.99 2.95 9pcyA10 LYS 54 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 9pcyA10 ILE 55 H 0.04 0.21 -0.11 -0.55 8.25 7.84 9pcyA10 ILE 55 HA 0.06 0.04 0.45 -0.75 4.18 3.98 9pcyA10 ILE 55 HB -0.61 -0.02 -0.07 -0.04 1.89 1.15 9pcyA10 ILE 55 HG12 -0.04 0.04 -0.10 -0.04 1.49 1.35 9pcyA10 ILE 55 HG13 0.05 0.07 -0.01 -0.04 1.21 1.28 9pcyA10 ILE 55 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.66 9pcyA10 ILE 55 HD13 -0.46 -0.02 -0.17 -0.04 0.88 0.20 9pcyA10 SER 56 H 0.17 0.48 -0.08 -0.55 8.46 8.48 9pcyA10 SER 56 HA 0.25 0.10 0.57 -0.75 4.49 4.65 9pcyA10 SER 56 HB2 0.07 0.00 0.06 -0.04 3.95 4.04 9pcyA10 SER 56 HB3 -0.02 0.02 0.10 -0.04 3.93 4.00 9pcyA10 MET 57 H -0.31 0.63 0.34 -0.55 8.47 8.58 9pcyA10 MET 57 HA -0.37 0.13 0.45 -0.75 4.52 3.97 9pcyA10 MET 57 HB2 -1.61 0.04 0.19 -0.04 2.15 0.73 9pcyA10 MET 57 HB3 -0.49 -0.21 0.15 -0.04 2.03 1.43 9pcyA10 MET 57 HG2 -0.52 0.05 0.02 -0.04 2.63 2.14 9pcyA10 MET 57 HG3 -0.54 -0.07 -0.00 -0.04 2.56 1.90 9pcyA10 MET 57 HE3 -0.04 -0.04 -0.26 -0.04 2.10 1.71 9pcyA10 PRO 58 HA -0.02 0.02 0.35 -0.51 4.44 4.28 9pcyA10 PRO 58 HB2 -0.01 -0.05 0.16 -0.04 2.28 2.34 9pcyA10 PRO 58 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 9pcyA10 PRO 58 HG2 0.03 0.00 0.11 -0.04 2.03 2.13 9pcyA10 PRO 58 HG3 0.03 0.11 0.14 -0.04 2.03 2.27 9pcyA10 PRO 58 HD2 -0.02 0.03 0.19 -0.04 3.68 3.84 9pcyA10 PRO 58 HD3 0.04 0.35 0.30 -0.04 3.65 4.29 9pcyA10 GLU 59 H -0.03 0.11 0.20 -0.55 8.60 8.34 9pcyA10 GLU 59 HA -0.05 0.11 0.35 -0.75 4.29 3.94 9pcyA10 GLU 59 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.06 9pcyA10 GLU 59 HB3 -0.01 0.02 0.00 -0.04 1.99 1.97 9pcyA10 GLU 59 HG2 -0.03 0.07 0.10 -0.04 2.34 2.44 9pcyA10 GLU 59 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 9pcyA10 GLU 60 H -0.01 -0.03 -0.39 -0.55 8.60 7.62 9pcyA10 GLU 60 HA -0.01 0.03 0.38 -0.75 4.29 3.93 9pcyA10 GLU 60 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 9pcyA10 GLU 60 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 9pcyA10 GLU 60 HG2 -0.00 0.03 -0.08 -0.04 2.34 2.24 9pcyA10 GLU 60 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 9pcyA10 GLU 61 H -0.03 0.49 -0.22 -0.55 8.60 8.30 9pcyA10 GLU 61 HA -0.02 0.07 0.70 -0.75 4.29 4.30 9pcyA10 GLU 61 HB2 -0.03 0.10 0.01 -0.04 2.09 2.13 9pcyA10 GLU 61 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 9pcyA10 GLU 61 HG2 -0.00 0.02 -0.08 -0.04 2.34 2.24 9pcyA10 GLU 61 HG3 -0.01 -0.11 -0.11 -0.04 2.34 2.07 9pcyA10 LEU 62 H -0.02 0.23 0.18 -0.55 8.37 8.22 9pcyA10 LEU 62 HA -0.04 0.14 0.60 -0.75 4.35 4.29 9pcyA10 LEU 62 HB2 -0.01 -0.05 -0.10 -0.04 1.64 1.43 9pcyA10 LEU 62 HB3 -0.01 0.01 -0.12 -0.04 1.64 1.48 9pcyA10 LEU 62 HG -0.03 0.06 -0.56 -0.04 1.64 1.07 9pcyA10 LEU 62 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.71 9pcyA10 LEU 62 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.71 9pcyA10 LEU 63 H -0.01 0.79 0.29 -0.55 8.37 8.89 9pcyA10 LEU 63 HA -0.02 0.00 0.61 -0.75 4.35 4.19 9pcyA10 LEU 63 HB2 0.04 -0.05 0.18 -0.04 1.64 1.77 9pcyA10 LEU 63 HB3 -0.02 0.07 0.02 -0.04 1.64 1.68 9pcyA10 LEU 63 HG -0.02 0.01 0.03 -0.04 1.64 1.62 9pcyA10 LEU 63 HD13 0.08 0.01 -0.13 -0.04 0.93 0.85 9pcyA10 LEU 63 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 9pcyA10 ASN 64 H -0.03 0.15 0.24 -0.55 8.53 8.34 9pcyA10 ASN 64 HA 0.03 0.10 0.53 -0.75 4.76 4.67 9pcyA10 ASN 64 HB2 0.01 0.01 0.01 -0.04 2.88 2.87 9pcyA10 ASN 64 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 9pcyA10 ASN 64 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 9pcyA10 ASN 64 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.72 9pcyA10 ALA 65 H -0.10 -0.02 0.11 -0.55 8.40 7.84 9pcyA10 ALA 65 HA -0.19 0.12 0.49 -0.75 4.34 4.01 9pcyA10 ALA 65 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.38 9pcyA10 PRO 66 HA -0.77 0.18 0.41 -0.51 4.44 3.75 9pcyA10 PRO 66 HB2 -0.09 0.04 0.07 -0.04 2.28 2.26 9pcyA10 PRO 66 HB3 -0.24 0.07 0.12 -0.04 2.02 1.92 9pcyA10 PRO 66 HG2 -0.09 -0.02 0.04 -0.04 2.03 1.91 9pcyA10 PRO 66 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 9pcyA10 PRO 66 HD2 -0.15 0.02 0.23 -0.04 3.68 3.74 9pcyA10 PRO 66 HD3 -0.29 0.19 0.20 -0.04 3.65 3.70 9pcyA10 GLY 67 H -0.11 0.78 0.25 -0.55 8.43 8.81 9pcyA10 GLY 67 HA2 -0.03 0.00 0.33 -0.51 4.01 3.80 9pcyA10 GLY 67 HA3 -0.05 0.04 0.36 -0.51 4.01 3.85 9pcyA10 GLU 68 H -0.10 0.46 -0.76 -0.55 8.60 7.65 9pcyA10 GLU 68 HA -0.02 -0.04 0.33 -0.75 4.29 3.81 9pcyA10 GLU 68 HB2 -0.06 0.04 0.03 -0.04 2.09 2.07 9pcyA10 GLU 68 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.89 9pcyA10 GLU 68 HG2 -0.10 0.22 -0.10 -0.04 2.34 2.32 9pcyA10 GLU 68 HG3 -0.06 -0.15 0.05 -0.04 2.34 2.13 9pcyA10 THR 69 H 0.02 0.10 0.17 -0.55 8.28 8.02 9pcyA10 THR 69 HA 0.08 0.24 0.62 -0.75 4.39 4.57 9pcyA10 THR 69 HB 0.01 -0.03 -0.23 -0.04 4.32 4.04 9pcyA10 THR 69 HG23 0.01 0.05 -0.10 -0.04 1.22 1.13 9pcyA10 TYR 70 H 0.22 0.83 0.20 -0.55 8.29 8.98 9pcyA10 TYR 70 HA 0.06 0.09 0.80 -0.75 4.56 4.76 9pcyA10 TYR 70 HB2 0.03 -0.02 0.02 -0.04 3.06 3.05 9pcyA10 TYR 70 HB3 0.10 0.00 0.17 -0.04 2.98 3.21 9pcyA10 TYR 70 HD2 0.00 -0.05 -0.03 -0.04 7.15 7.03 9pcyA10 TYR 70 HE2 0.09 0.04 -0.03 -0.04 6.85 6.90 9pcyA10 VAL 71 H -0.30 0.18 0.15 -0.55 8.24 7.72 9pcyA10 VAL 71 HA -0.11 0.32 0.91 -0.75 4.13 4.49 9pcyA10 VAL 71 HB -0.13 -0.02 0.05 -0.04 2.12 1.98 9pcyA10 VAL 71 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 9pcyA10 VAL 71 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.72 9pcyA10 VAL 72 H -0.08 0.66 0.32 -0.55 8.24 8.59 9pcyA10 VAL 72 HA -0.10 0.10 0.61 -0.75 4.13 3.99 9pcyA10 VAL 72 HB -0.03 0.17 -0.16 -0.04 2.12 2.06 9pcyA10 VAL 72 HG13 0.36 -0.01 -0.08 -0.04 0.97 1.21 9pcyA10 VAL 72 HG23 0.02 -0.00 -0.05 -0.04 0.95 0.87 9pcyA10 THR 73 H -0.04 0.23 0.02 -0.55 8.28 7.94 9pcyA10 THR 73 HA -0.05 0.13 0.80 -0.75 4.39 4.51 9pcyA10 THR 73 HB -0.03 -0.01 0.11 -0.04 4.32 4.34 9pcyA10 THR 73 HG23 -0.03 0.00 -0.17 -0.04 1.22 0.98 9pcyA10 LEU 74 H -0.09 0.24 -0.06 -0.55 8.37 7.91 9pcyA10 LEU 74 HA -0.04 0.04 0.60 -0.75 4.35 4.20 9pcyA10 LEU 74 HB2 -0.21 0.03 -0.03 -0.04 1.64 1.39 9pcyA10 LEU 74 HB3 -0.11 0.11 -0.11 -0.04 1.64 1.49 9pcyA10 LEU 74 HG -0.95 0.06 -0.11 -0.04 1.64 0.60 9pcyA10 LEU 74 HD13 -0.15 -0.01 -0.21 -0.04 0.93 0.52 9pcyA10 LEU 74 HD23 -0.20 0.00 -0.19 -0.04 0.89 0.46 9pcyA10 ASP 75 H 0.01 0.10 0.16 -0.55 8.40 8.12 9pcyA10 ASP 75 HA -0.00 0.07 0.69 -0.75 4.63 4.63 9pcyA10 ASP 75 HB2 -0.00 0.06 -0.01 -0.04 2.71 2.72 9pcyA10 ASP 75 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 9pcyA10 THR 76 H 0.04 -0.02 0.09 -0.55 8.28 7.84 9pcyA10 THR 76 HA 0.03 0.02 0.39 -0.75 4.39 4.07 9pcyA10 THR 76 HB 0.09 -0.01 0.09 -0.04 4.32 4.46 9pcyA10 THR 76 HG23 0.00 0.06 -0.06 -0.04 1.22 1.18 9pcyA10 LYS 77 H 0.04 0.06 0.20 -0.55 8.42 8.17 9pcyA10 LYS 77 HA 0.08 0.06 0.18 -0.75 4.32 3.89 9pcyA10 LYS 77 HB2 0.03 0.10 0.14 -0.04 1.87 2.10 9pcyA10 LYS 77 HB3 0.03 -0.08 0.10 -0.04 1.79 1.79 9pcyA10 LYS 77 HG2 0.02 -0.06 0.11 -0.04 1.46 1.49 9pcyA10 LYS 77 HG3 0.02 0.02 -0.13 -0.04 1.46 1.33 9pcyA10 LYS 77 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 9pcyA10 LYS 77 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 9pcyA10 LYS 77 HE2 0.01 0.00 -0.01 -0.04 2.99 2.94 9pcyA10 LYS 77 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 9pcyA10 GLY 78 H 0.10 0.75 0.38 -0.55 8.43 9.12 9pcyA10 GLY 78 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 9pcyA10 GLY 78 HA3 0.00 0.12 0.66 -0.51 4.01 4.28 9pcyA10 THR 79 H 0.01 0.17 0.14 -0.55 8.28 8.04 9pcyA10 THR 79 HA 0.13 0.18 0.93 -0.75 4.39 4.87 9pcyA10 THR 79 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 9pcyA10 THR 79 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 9pcyA10 TYR 80 H 0.30 0.73 0.37 -0.55 8.29 9.14 9pcyA10 TYR 80 HA 0.10 0.31 1.01 -0.75 4.56 5.23 9pcyA10 TYR 80 HB2 0.22 0.03 0.19 -0.04 3.06 3.46 9pcyA10 TYR 80 HB3 0.43 0.00 -0.06 -0.04 2.98 3.31 9pcyA10 TYR 80 HD2 -0.20 0.03 -0.19 -0.04 7.15 6.74 9pcyA10 TYR 80 HE2 -0.15 0.02 -0.16 -0.04 6.85 6.52 9pcyA10 SER 81 H 0.18 0.75 0.39 -0.55 8.46 9.23 9pcyA10 SER 81 HA -0.14 0.16 1.08 -0.75 4.49 4.83 9pcyA10 SER 81 HB2 0.06 -0.07 0.25 -0.04 3.95 4.14 9pcyA10 SER 81 HB3 -0.04 0.06 0.15 -0.04 3.93 4.05 9pcyA10 PHE 82 H -0.70 0.78 0.41 -0.55 8.34 8.28 9pcyA10 PHE 82 HA -0.19 0.15 1.04 -0.75 4.62 4.86 9pcyA10 PHE 82 HB2 -0.85 -0.02 -0.06 -0.04 3.15 2.18 9pcyA10 PHE 82 HB3 -1.05 -0.04 -0.26 -0.04 3.06 1.67 9pcyA10 PHE 82 HD2 -0.57 -0.00 -0.39 -0.04 7.28 6.28 9pcyA10 PHE 82 HE2 -0.88 0.02 -0.37 -0.04 7.38 6.11 9pcyA10 PHE 82 HZ 0.14 0.17 -0.15 -0.04 7.32 7.44 9pcyA10 TYR 83 H -0.27 0.64 0.39 -0.55 8.29 8.50 9pcyA10 TYR 83 HA 0.19 0.17 0.77 -0.75 4.56 4.94 9pcyA10 TYR 83 HB2 0.09 0.06 0.03 -0.04 3.06 3.19 9pcyA10 TYR 83 HB3 0.00 0.06 -0.13 -0.04 2.98 2.88 9pcyA10 TYR 83 HD2 0.02 -0.01 -0.36 -0.04 7.15 6.75 9pcyA10 TYR 83 HE2 0.02 -0.05 -0.18 -0.04 6.85 6.60 9pcyA10 CYS 84 H 0.45 0.80 0.22 -0.55 8.50 9.42 9pcyA10 CYS 84 HA 0.08 0.17 0.83 -0.75 4.58 4.91 9pcyA10 CYS 84 HB2 -0.10 0.07 0.09 -0.04 2.97 2.98 9pcyA10 CYS 84 HB3 0.18 0.08 0.19 -0.04 2.97 3.38 9pcyA10 SER 85 H 0.05 0.20 -0.01 -0.55 8.46 8.15 9pcyA10 SER 85 HA 0.30 -0.01 0.25 -0.75 4.49 4.28 9pcyA10 SER 85 HB2 0.08 0.02 -0.00 -0.04 3.95 4.01 9pcyA10 SER 85 HB3 0.14 -0.02 0.06 -0.04 3.93 4.07 9pcyA10 PRO 86 HA -0.09 0.04 0.33 -0.51 4.44 4.21 9pcyA10 PRO 86 HB2 -0.46 0.10 0.02 -0.04 2.28 1.90 9pcyA10 PRO 86 HB3 -0.15 0.00 0.05 -0.04 2.02 1.89 9pcyA10 PRO 86 HG2 -0.23 0.14 -0.13 -0.04 2.03 1.77 9pcyA10 PRO 86 HG3 -0.11 0.05 -0.14 -0.04 2.03 1.78 9pcyA10 PRO 86 HD2 -0.01 -0.03 -0.16 -0.04 3.68 3.44 9pcyA10 PRO 86 HD3 -0.04 0.15 0.03 -0.04 3.65 3.75 9pcyA10 HIS 87 H 0.06 0.54 -0.49 -0.55 8.41 7.97 9pcyA10 HIS 87 HA 0.05 0.09 0.76 -0.75 4.63 4.77 9pcyA10 HIS 87 HB2 0.10 0.05 0.07 -0.04 3.26 3.45 9pcyA10 HIS 87 HB3 0.07 -0.05 0.20 -0.04 3.20 3.37 9pcyA10 HIS 87 HD2 0.02 -0.06 0.08 -0.04 6.97 6.97 9pcyA10 HIS 87 HE1 -0.13 0.26 -0.02 -0.04 7.75 7.82 9pcyA10 GLN 88 H 0.11 0.55 0.09 -0.55 8.47 8.67 9pcyA10 GLN 88 HA 0.13 0.09 0.34 -0.75 4.36 4.16 9pcyA10 GLN 88 HB2 0.16 0.01 -0.04 -0.04 2.15 2.24 9pcyA10 GLN 88 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 9pcyA10 GLN 88 HG2 -0.13 0.00 -0.18 -0.04 2.40 2.05 9pcyA10 GLN 88 HG3 -0.14 0.00 -0.07 -0.04 2.39 2.15 9pcyA10 GLN 88 HE21 -0.65 0.02 -0.09 -0.04 6.97 6.20 9pcyA10 GLN 88 HE22 -1.05 -0.03 -0.08 -0.04 7.69 6.48 9pcyA10 GLY 89 H 0.04 0.18 -0.12 -0.55 8.43 7.98 9pcyA10 GLY 89 HA2 0.01 0.06 0.36 -0.51 4.01 3.92 9pcyA10 GLY 89 HA3 0.02 0.05 0.24 -0.51 4.01 3.82 9pcyA10 ALA 90 H 0.09 0.10 -0.63 -0.55 8.40 7.42 9pcyA10 ALA 90 HA 0.04 0.08 0.57 -0.75 4.34 4.28 9pcyA10 ALA 90 HB3 0.08 0.01 0.15 -0.04 1.41 1.61 9pcyA10 GLY 91 H 0.05 0.45 -0.50 -0.55 8.43 7.89 9pcyA10 GLY 91 HA2 0.04 0.00 0.30 -0.51 4.01 3.85 9pcyA10 GLY 91 HA3 0.04 0.03 0.52 -0.51 4.01 4.09 9pcyA10 MET 92 H 0.13 0.50 -0.06 -0.55 8.47 8.49 9pcyA10 MET 92 HA 0.18 0.20 0.73 -0.75 4.52 4.88 9pcyA10 MET 92 HB2 0.11 0.11 0.10 -0.04 2.15 2.43 9pcyA10 MET 92 HB3 0.23 -0.14 0.05 -0.04 2.03 2.12 9pcyA10 MET 92 HG2 0.03 -0.14 -0.12 -0.04 2.63 2.35 9pcyA10 MET 92 HG3 0.03 0.01 -0.28 -0.04 2.56 2.29 9pcyA10 MET 92 HE3 -1.01 -0.01 -0.36 -0.04 2.10 0.68 9pcyA10 VAL 93 H 0.18 0.63 0.31 -0.55 8.24 8.80 9pcyA10 VAL 93 HA 0.16 0.07 0.97 -0.75 4.13 4.58 9pcyA10 VAL 93 HB -0.04 0.07 0.22 -0.04 2.12 2.33 9pcyA10 VAL 93 HG13 0.06 -0.03 -0.22 -0.04 0.97 0.74 9pcyA10 VAL 93 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 9pcyA10 GLY 94 H -0.51 0.72 0.46 -0.55 8.43 8.55 9pcyA10 GLY 94 HA2 -0.29 0.02 0.50 -0.51 4.01 3.73 9pcyA10 GLY 94 HA3 -0.67 0.09 0.50 -0.51 4.01 3.41 9pcyA10 LYS 95 H -0.37 0.81 0.53 -0.55 8.42 8.84 9pcyA10 LYS 95 HA -0.51 0.19 0.99 -0.75 4.32 4.24 9pcyA10 LYS 95 HB2 -0.13 -0.08 0.06 -0.04 1.87 1.69 9pcyA10 LYS 95 HB3 -0.11 -0.00 0.07 -0.04 1.79 1.71 9pcyA10 LYS 95 HG2 -0.20 0.04 0.06 -0.04 1.46 1.31 9pcyA10 LYS 95 HG3 -0.21 -0.06 -0.41 -0.04 1.46 0.74 9pcyA10 LYS 95 HD2 -0.07 -0.03 -0.06 -0.04 1.69 1.49 9pcyA10 LYS 95 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.51 9pcyA10 LYS 95 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 9pcyA10 LYS 95 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.86 9pcyA10 VAL 96 H 0.01 0.68 0.36 -0.55 8.24 8.74 9pcyA10 VAL 96 HA -0.50 0.19 0.74 -0.75 4.13 3.81 9pcyA10 VAL 96 HB -0.58 0.11 -0.20 -0.04 2.12 1.41 9pcyA10 VAL 96 HG13 0.18 0.01 -0.09 -0.04 0.97 1.03 9pcyA10 VAL 96 HG23 -0.70 -0.02 -0.30 -0.04 0.95 -0.11 9pcyA10 THR 97 H -0.23 0.66 0.36 -0.55 8.28 8.52 9pcyA10 THR 97 HA 0.03 0.19 0.97 -0.75 4.39 4.82 9pcyA10 THR 97 HB -0.03 -0.04 0.25 -0.04 4.32 4.45 9pcyA10 THR 97 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 9pcyA10 VAL 98 H 0.07 0.66 0.34 -0.55 8.24 8.76 9pcyA10 VAL 98 HA -0.06 0.25 0.67 -0.75 4.13 4.24 9pcyA10 VAL 98 HB 0.14 0.01 0.10 -0.04 2.12 2.34 9pcyA10 VAL 98 HG13 -0.03 -0.02 -0.38 -0.04 0.97 0.49 9pcyA10 VAL 98 HG23 -0.46 0.01 -0.12 -0.04 0.95 0.33 9pcyA10 ASN 99 H -0.00 0.67 0.21 -0.55 8.53 8.86 9pcyA10 ASN 99 HA 0.02 0.12 0.55 -0.75 4.76 4.70 9pcyA10 ASN 99 HB2 0.01 -0.00 0.04 -0.04 2.88 2.89 9pcyA10 ASN 99 HB3 0.01 0.07 -0.15 -0.04 2.79 2.69 9pcyA10 ASN 99 HD21 0.01 -0.09 -0.01 -0.04 7.03 6.90 9pcyA10 ASN 99 HD22 0.01 -0.00 -0.26 -0.04 7.74 7.46