============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 17 1.000 -7.123 2.029 -2.578 -99.200 -91.000 HIS 19 0.900 0.978 5.212 5.032 -99.200 -91.000 PHE 25 1.000 -3.160 -8.187 4.807 -99.200 -91.000 TYR 46 0.840 3.467 7.255 -17.727 -99.200 -91.000 TYR 59 0.840 11.136 -1.136 12.014 -99.200 -91.000 TYR 79 0.840 3.644 -4.295 -4.760 -99.200 -91.000 PHE 85 1.000 -7.584 3.056 -7.587 -99.200 -91.000 PHE 89 1.000 -11.180 4.466 -10.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pu1A8 MET 1 H -0.06 0.00 0.03 -0.55 8.47 7.90 1pu1A8 MET 1 HA -0.10 -0.12 0.24 -0.75 4.52 3.78 1pu1A8 MET 1 HB2 -0.33 0.03 0.12 -0.04 2.15 1.93 1pu1A8 MET 1 HB3 -0.85 -0.02 0.10 -0.04 2.03 1.22 1pu1A8 MET 1 HG2 -0.66 0.13 0.11 -0.04 2.63 2.17 1pu1A8 MET 1 HG3 -0.52 -0.10 0.08 -0.04 2.56 1.98 1pu1A8 MET 1 HE3 -0.18 -0.02 0.03 -0.04 2.10 1.89 1pu1A8 SER 2 H 0.29 0.24 0.18 -0.55 8.46 8.62 1pu1A8 SER 2 HA 0.19 0.20 0.46 -0.75 4.49 4.59 1pu1A8 SER 2 HB2 0.05 0.12 -0.05 -0.04 3.95 4.03 1pu1A8 SER 2 HB3 0.06 -0.09 -0.04 -0.04 3.93 3.82 1pu1A8 LEU 3 H 0.03 0.30 0.21 -0.55 8.37 8.36 1pu1A8 LEU 3 HA -0.11 0.10 0.66 -0.75 4.35 4.25 1pu1A8 LEU 3 HB2 -0.26 -0.12 0.11 -0.04 1.64 1.34 1pu1A8 LEU 3 HB3 -0.73 0.07 -0.11 -0.04 1.64 0.84 1pu1A8 LEU 3 HG -0.11 0.05 -0.06 -0.04 1.64 1.48 1pu1A8 LEU 3 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.70 1pu1A8 LEU 3 HD23 -0.41 -0.00 -0.10 -0.04 0.89 0.33 1pu1A8 ARG 4 H -0.08 0.05 0.08 -0.55 8.46 7.96 1pu1A8 ARG 4 HA -0.03 0.21 0.57 -0.75 4.34 4.34 1pu1A8 ARG 4 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.88 1pu1A8 ARG 4 HB3 -0.03 -0.10 0.18 -0.04 1.80 1.81 1pu1A8 ARG 4 HG2 -0.02 0.00 0.01 -0.04 1.67 1.62 1pu1A8 ARG 4 HG3 -0.02 0.08 -0.07 -0.04 1.67 1.62 1pu1A8 ARG 4 HD2 -0.02 0.06 -0.05 -0.04 3.22 3.17 1pu1A8 ARG 4 HD3 -0.04 -0.09 -0.11 -0.04 3.22 2.94 1pu1A8 LYS 5 H -0.03 0.10 0.13 -0.55 8.42 8.06 1pu1A8 LYS 5 HA -0.04 0.09 0.58 -0.75 4.32 4.20 1pu1A8 LYS 5 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.87 1pu1A8 LYS 5 HB3 -0.04 0.04 -0.11 -0.04 1.79 1.64 1pu1A8 LYS 5 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1pu1A8 LYS 5 HG3 -0.04 0.05 0.05 -0.04 1.46 1.48 1pu1A8 LYS 5 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 1pu1A8 LYS 5 HD3 -0.02 -0.03 0.06 -0.04 1.68 1.65 1pu1A8 LYS 5 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1pu1A8 LYS 5 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 1pu1A8 LEU 6 H -0.05 0.19 0.13 -0.55 8.37 8.09 1pu1A8 LEU 6 HA -0.04 -0.04 0.44 -0.75 4.35 3.96 1pu1A8 LEU 6 HB2 -0.06 0.01 0.15 -0.04 1.64 1.70 1pu1A8 LEU 6 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.56 1pu1A8 LEU 6 HG -0.02 0.08 0.04 -0.04 1.64 1.70 1pu1A8 LEU 6 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1pu1A8 LEU 6 HD23 -0.03 0.00 -0.13 -0.04 0.89 0.69 1pu1A8 THR 7 H -0.03 0.16 0.30 -0.55 8.28 8.16 1pu1A8 THR 7 HA -0.03 0.20 0.52 -0.75 4.39 4.33 1pu1A8 THR 7 HB -0.04 0.13 -0.25 -0.04 4.32 4.13 1pu1A8 THR 7 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.11 1pu1A8 GLU 8 H -0.01 0.24 0.13 -0.55 8.60 8.41 1pu1A8 GLU 8 HA -0.00 0.09 0.30 -0.75 4.29 3.92 1pu1A8 GLU 8 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 1pu1A8 GLU 8 HB3 -0.00 0.08 0.08 -0.04 1.99 2.11 1pu1A8 GLU 8 HG2 -0.00 0.05 0.09 -0.04 2.34 2.44 1pu1A8 GLU 8 HG3 -0.01 -0.04 0.15 -0.04 2.34 2.40 1pu1A8 GLY 9 H -0.01 0.08 -0.19 -0.55 8.43 7.77 1pu1A8 GLY 9 HA2 -0.00 0.10 0.36 -0.51 4.01 3.95 1pu1A8 GLY 9 HA3 -0.01 0.07 0.33 -0.51 4.01 3.90 1pu1A8 ASP 10 H -0.02 0.13 0.04 -0.55 8.40 8.01 1pu1A8 ASP 10 HA -0.03 0.09 0.45 -0.75 4.63 4.39 1pu1A8 ASP 10 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.72 1pu1A8 ASP 10 HB3 -0.05 0.06 -0.01 -0.04 2.70 2.66 1pu1A8 LEU 11 H -0.02 0.60 -0.15 -0.55 8.37 8.26 1pu1A8 LEU 11 HA -0.02 0.06 0.45 -0.75 4.35 4.09 1pu1A8 LEU 11 HB2 -0.01 0.02 -0.19 -0.04 1.64 1.42 1pu1A8 LEU 11 HB3 -0.00 0.02 -0.10 -0.04 1.64 1.52 1pu1A8 LEU 11 HG -0.01 -0.08 -0.18 -0.04 1.64 1.33 1pu1A8 LEU 11 HD13 0.01 0.01 -0.29 -0.04 0.93 0.61 1pu1A8 LEU 11 HD23 0.01 0.02 -0.14 -0.04 0.89 0.74 1pu1A8 ASP 12 H -0.00 0.67 -0.03 -0.55 8.40 8.49 1pu1A8 ASP 12 HA 0.00 0.02 0.50 -0.75 4.63 4.40 1pu1A8 ASP 12 HB2 0.00 0.11 0.23 -0.04 2.71 3.01 1pu1A8 ASP 12 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 1pu1A8 GLU 13 H 0.00 0.57 -0.06 -0.55 8.60 8.57 1pu1A8 GLU 13 HA 0.04 0.01 0.42 -0.75 4.29 4.00 1pu1A8 GLU 13 HB2 0.00 0.06 0.21 -0.04 2.09 2.32 1pu1A8 GLU 13 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 1pu1A8 GLU 13 HG2 0.01 0.02 0.10 -0.04 2.34 2.44 1pu1A8 GLU 13 HG3 0.01 -0.04 0.00 -0.04 2.34 2.26 1pu1A8 ILE 14 H -0.02 0.57 -0.18 -0.55 8.25 8.07 1pu1A8 ILE 14 HA -0.06 0.02 0.50 -0.75 4.18 3.88 1pu1A8 ILE 14 HB -0.08 0.09 0.18 -0.04 1.89 2.04 1pu1A8 ILE 14 HG12 -0.57 -0.02 0.00 -0.04 1.49 0.86 1pu1A8 ILE 14 HG13 -0.09 0.04 0.05 -0.04 1.21 1.17 1pu1A8 ILE 14 HG23 -0.18 -0.01 -0.11 -0.04 0.93 0.59 1pu1A8 ILE 14 HD13 -0.08 -0.02 -0.08 -0.04 0.88 0.66 1pu1A8 SER 15 H -0.01 0.67 -0.11 -0.55 8.46 8.46 1pu1A8 SER 15 HA -0.02 -0.03 0.38 -0.75 4.49 4.07 1pu1A8 SER 15 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 1pu1A8 SER 15 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 1pu1A8 SER 16 H 0.04 0.65 -0.15 -0.55 8.46 8.45 1pu1A8 SER 16 HA 0.08 -0.02 0.45 -0.75 4.49 4.24 1pu1A8 SER 16 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 1pu1A8 SER 16 HB3 0.07 0.15 0.19 -0.04 3.93 4.30 1pu1A8 PHE 17 H 0.17 0.66 -0.03 -0.55 8.34 8.59 1pu1A8 PHE 17 HA 0.01 -0.01 0.42 -0.75 4.62 4.29 1pu1A8 PHE 17 HB2 0.04 0.01 0.11 -0.04 3.15 3.27 1pu1A8 PHE 17 HB3 -0.10 0.10 0.21 -0.04 3.06 3.23 1pu1A8 PHE 17 HD2 -0.07 0.01 -0.06 -0.04 7.28 7.12 1pu1A8 PHE 17 HE2 0.10 0.00 -0.10 -0.04 7.38 7.34 1pu1A8 PHE 17 HZ 0.20 0.02 -0.05 -0.04 7.32 7.45 1pu1A8 LEU 18 H 0.04 0.67 -0.15 -0.55 8.37 8.38 1pu1A8 LEU 18 HA -0.24 0.02 0.45 -0.75 4.35 3.82 1pu1A8 LEU 18 HB2 -0.05 0.12 0.15 -0.04 1.64 1.81 1pu1A8 LEU 18 HB3 -0.13 -0.08 -0.03 -0.04 1.64 1.36 1pu1A8 LEU 18 HG -0.00 0.16 0.01 -0.04 1.64 1.76 1pu1A8 LEU 18 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.64 1pu1A8 LEU 18 HD23 -0.09 -0.03 -0.06 -0.04 0.89 0.67 1pu1A8 HIS 19 H 0.05 0.69 -0.02 -0.55 8.41 8.57 1pu1A8 HIS 19 HA -0.09 -0.04 0.36 -0.75 4.63 4.10 1pu1A8 HIS 19 HB2 -0.05 0.04 0.12 -0.04 3.26 3.33 1pu1A8 HIS 19 HB3 -0.04 0.08 0.20 -0.04 3.20 3.40 1pu1A8 HIS 19 HD2 -0.05 -0.10 0.06 -0.04 6.97 6.83 1pu1A8 HIS 19 HE1 -0.01 0.01 0.03 -0.04 7.75 7.73 1pu1A8 ASN 20 H -0.06 0.74 -0.06 -0.55 8.53 8.60 1pu1A8 ASN 20 HA -0.16 -0.04 0.45 -0.75 4.76 4.25 1pu1A8 ASN 20 HB2 -0.08 0.14 0.14 -0.04 2.88 3.04 1pu1A8 ASN 20 HB3 -0.08 -0.05 0.03 -0.04 2.79 2.66 1pu1A8 ASN 20 HD21 -0.03 0.56 0.08 -0.04 7.03 7.60 1pu1A8 ASN 20 HD22 -0.06 -0.08 0.01 -0.04 7.74 7.57 1pu1A8 THR 21 H -0.26 0.57 -0.25 -0.55 8.28 7.78 1pu1A8 THR 21 HA -0.16 -0.01 0.35 -0.75 4.39 3.81 1pu1A8 THR 21 HB -0.30 0.09 0.21 -0.04 4.32 4.28 1pu1A8 THR 21 HG23 -0.13 -0.02 -0.11 -0.04 1.22 0.92 1pu1A8 ILE 22 H -0.10 0.55 -0.11 -0.55 8.25 8.05 1pu1A8 ILE 22 HA -0.06 0.03 0.47 -0.75 4.18 3.87 1pu1A8 ILE 22 HB -0.01 0.11 0.09 -0.04 1.89 2.05 1pu1A8 ILE 22 HG12 -0.17 0.08 -0.21 -0.04 1.49 1.14 1pu1A8 ILE 22 HG13 -0.14 0.23 0.04 -0.04 1.21 1.29 1pu1A8 ILE 22 HG23 -0.07 -0.05 -0.15 -0.04 0.93 0.63 1pu1A8 ILE 22 HD13 -0.16 -0.04 -0.14 -0.04 0.88 0.51 1pu1A8 SER 23 H -0.01 0.65 -0.07 -0.55 8.46 8.49 1pu1A8 SER 23 HA 0.02 -0.05 0.39 -0.75 4.49 4.09 1pu1A8 SER 23 HB2 -0.10 0.07 0.10 -0.04 3.95 3.99 1pu1A8 SER 23 HB3 -0.09 0.06 0.18 -0.04 3.93 4.04 1pu1A8 ASP 24 H -0.03 0.81 -0.02 -0.55 8.40 8.62 1pu1A8 ASP 24 HA -0.00 -0.03 0.35 -0.75 4.63 4.19 1pu1A8 ASP 24 HB2 -0.01 0.15 0.12 -0.04 2.71 2.93 1pu1A8 ASP 24 HB3 -0.00 -0.03 -0.05 -0.04 2.70 2.59 1pu1A8 PHE 25 H 0.14 0.46 -0.27 -0.55 8.34 8.11 1pu1A8 PHE 25 HA -0.02 0.03 0.40 -0.75 4.62 4.27 1pu1A8 PHE 25 HB2 -0.04 0.13 0.16 -0.04 3.15 3.36 1pu1A8 PHE 25 HB3 -0.03 0.04 0.22 -0.04 3.06 3.24 1pu1A8 PHE 25 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.10 1pu1A8 PHE 25 HE2 -0.00 0.00 -0.05 -0.04 7.38 7.29 1pu1A8 PHE 25 HZ 0.00 -0.05 -0.13 -0.04 7.32 7.10 1pu1A8 ILE 26 H 0.17 0.63 -0.04 -0.55 8.25 8.45 1pu1A8 ILE 26 HA 0.14 -0.02 0.40 -0.75 4.18 3.95 1pu1A8 ILE 26 HB 0.05 0.15 0.20 -0.04 1.89 2.25 1pu1A8 ILE 26 HG12 0.09 -0.08 -0.06 -0.04 1.49 1.40 1pu1A8 ILE 26 HG13 0.10 0.12 0.07 -0.04 1.21 1.46 1pu1A8 ILE 26 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1pu1A8 ILE 26 HD13 -0.00 -0.04 -0.09 -0.04 0.88 0.71 1pu1A8 LEU 27 H 0.03 0.76 0.08 -0.55 8.37 8.69 1pu1A8 LEU 27 HA 0.00 0.07 0.33 -0.75 4.35 4.00 1pu1A8 LEU 27 HB2 -0.00 0.14 0.06 -0.04 1.64 1.80 1pu1A8 LEU 27 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.60 1pu1A8 LEU 27 HG -0.01 -0.03 -0.00 -0.04 1.64 1.56 1pu1A8 LEU 27 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.95 1pu1A8 LEU 27 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1pu1A8 LYS 28 H -0.03 0.35 -0.55 -0.55 8.42 7.64 1pu1A8 LYS 28 HA -0.04 0.08 0.77 -0.75 4.32 4.38 1pu1A8 LYS 28 HB2 -0.08 0.20 0.11 -0.04 1.87 2.05 1pu1A8 LYS 28 HB3 -0.08 -0.08 0.16 -0.04 1.79 1.75 1pu1A8 LYS 28 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 1pu1A8 LYS 28 HG3 -0.03 -0.05 -0.27 -0.04 1.46 1.07 1pu1A8 LYS 28 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.58 1pu1A8 LYS 28 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 1pu1A8 LYS 28 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1pu1A8 LYS 28 HE3 -0.03 0.17 -0.05 -0.04 2.99 3.05 1pu1A8 ARG 29 H -0.05 0.40 -0.02 -0.55 8.46 8.24 1pu1A8 ARG 29 HA -0.08 0.11 0.79 -0.75 4.34 4.40 1pu1A8 ARG 29 HB2 -0.29 0.07 -0.01 -0.04 1.90 1.63 1pu1A8 ARG 29 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.83 1pu1A8 ARG 29 HG2 -0.02 -0.11 0.08 -0.04 1.67 1.58 1pu1A8 ARG 29 HG3 -0.10 0.02 0.14 -0.04 1.67 1.69 1pu1A8 ARG 29 HD2 -0.26 0.03 0.01 -0.04 3.22 2.95 1pu1A8 ARG 29 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 1pu1A8 VAL 30 H -0.00 0.80 0.29 -0.55 8.24 8.77 1pu1A8 VAL 30 HA -0.00 0.07 0.61 -0.75 4.13 4.05 1pu1A8 VAL 30 HB 0.02 0.01 -0.05 -0.04 2.12 2.05 1pu1A8 VAL 30 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1pu1A8 VAL 30 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 1pu1A8 SER 31 H 0.00 0.12 0.09 -0.55 8.46 8.13 1pu1A8 SER 31 HA -0.00 0.20 0.50 -0.75 4.49 4.44 1pu1A8 SER 31 HB2 -0.00 0.12 0.07 -0.04 3.95 4.11 1pu1A8 SER 31 HB3 0.00 -0.04 0.10 -0.04 3.93 3.96 1pu1A8 ALA 32 H 0.00 0.27 0.21 -0.55 8.40 8.34 1pu1A8 ALA 32 HA 0.01 0.07 0.41 -0.75 4.34 4.07 1pu1A8 ALA 32 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1pu1A8 LYS 33 H 0.01 0.01 -0.44 -0.55 8.42 7.45 1pu1A8 LYS 33 HA 0.01 0.18 0.56 -0.75 4.32 4.31 1pu1A8 LYS 33 HB2 0.00 -0.04 0.01 -0.04 1.87 1.81 1pu1A8 LYS 33 HB3 0.01 0.04 0.08 -0.04 1.79 1.87 1pu1A8 LYS 33 HG2 0.01 0.06 0.01 -0.04 1.46 1.49 1pu1A8 LYS 33 HG3 0.00 -0.07 -0.01 -0.04 1.46 1.34 1pu1A8 LYS 33 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1pu1A8 LYS 33 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1pu1A8 LYS 33 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1pu1A8 LYS 33 HE3 0.00 0.02 -0.00 -0.04 2.99 2.96 1pu1A8 GLU 34 H 0.01 0.54 -0.26 -0.55 8.60 8.34 1pu1A8 GLU 34 HA 0.01 0.10 0.69 -0.75 4.29 4.34 1pu1A8 GLU 34 HB2 0.01 0.14 0.03 -0.04 2.09 2.23 1pu1A8 GLU 34 HB3 0.01 -0.11 0.09 -0.04 1.99 1.94 1pu1A8 GLU 34 HG2 0.01 0.04 -0.01 -0.04 2.34 2.33 1pu1A8 GLU 34 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 1pu1A8 ILE 35 H 0.02 0.23 -0.25 -0.55 8.25 7.70 1pu1A8 ILE 35 HA 0.04 -0.03 0.61 -0.75 4.18 4.04 1pu1A8 ILE 35 HB 0.02 0.10 0.10 -0.04 1.89 2.07 1pu1A8 ILE 35 HG12 0.02 0.01 -0.27 -0.04 1.49 1.21 1pu1A8 ILE 35 HG13 0.02 0.01 -0.33 -0.04 1.21 0.86 1pu1A8 ILE 35 HG23 0.03 0.03 -0.28 -0.04 0.93 0.66 1pu1A8 ILE 35 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 1pu1A8 VAL 36 H 0.06 0.50 0.35 -0.55 8.24 8.61 1pu1A8 VAL 36 HA 0.04 0.11 0.71 -0.75 4.13 4.24 1pu1A8 VAL 36 HB 0.09 0.03 -0.14 -0.04 2.12 2.06 1pu1A8 VAL 36 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1pu1A8 VAL 36 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.78 1pu1A8 ASP 37 H 0.12 0.56 0.29 -0.55 8.40 8.82 1pu1A8 ASP 37 HA 0.06 0.13 0.29 -0.75 4.63 4.36 1pu1A8 ASP 37 HB2 0.09 0.07 -0.28 -0.04 2.71 2.56 1pu1A8 ASP 37 HB3 0.18 -0.06 -0.10 -0.04 2.70 2.68 1pu1A8 ILE 38 H 0.05 0.29 0.18 -0.55 8.25 8.23 1pu1A8 ILE 38 HA -0.09 0.13 0.75 -0.75 4.18 4.22 1pu1A8 ILE 38 HB -0.01 0.02 -0.01 -0.04 1.89 1.85 1pu1A8 ILE 38 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.43 1pu1A8 ILE 38 HG13 0.06 0.00 0.03 -0.04 1.21 1.27 1pu1A8 ILE 38 HG23 -0.02 -0.00 -0.04 -0.04 0.93 0.82 1pu1A8 ILE 38 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1pu1A8 ASP 39 H -0.13 0.59 0.19 -0.55 8.40 8.51 1pu1A8 ASP 39 HA -0.01 0.17 0.88 -0.75 4.63 4.91 1pu1A8 ASP 39 HB2 -0.05 -0.07 0.06 -0.04 2.71 2.61 1pu1A8 ASP 39 HB3 0.01 0.04 -0.03 -0.04 2.70 2.67 1pu1A8 ILE 40 H -0.13 0.26 0.16 -0.55 8.25 7.99 1pu1A8 ILE 40 HA -0.13 0.22 1.11 -0.75 4.18 4.62 1pu1A8 ILE 40 HB -0.40 0.01 0.10 -0.04 1.89 1.56 1pu1A8 ILE 40 HG12 -0.08 0.00 -0.05 -0.04 1.49 1.32 1pu1A8 ILE 40 HG13 -0.06 -0.10 -0.45 -0.04 1.21 0.55 1pu1A8 ILE 40 HG23 -0.19 0.01 -0.15 -0.04 0.93 0.55 1pu1A8 ILE 40 HD13 0.08 0.02 -0.11 -0.04 0.88 0.84 1pu1A8 THR 41 H -0.12 0.85 0.37 -0.55 8.28 8.83 1pu1A8 THR 41 HA -0.12 0.11 0.88 -0.75 4.39 4.51 1pu1A8 THR 41 HB -0.06 -0.02 0.14 -0.04 4.32 4.34 1pu1A8 THR 41 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.01 1pu1A8 VAL 42 H -0.10 0.24 0.15 -0.55 8.24 7.99 1pu1A8 VAL 42 HA -0.08 0.20 0.98 -0.75 4.13 4.47 1pu1A8 VAL 42 HB -0.06 0.02 0.01 -0.04 2.12 2.04 1pu1A8 VAL 42 HG13 -0.11 -0.00 -0.13 -0.04 0.97 0.69 1pu1A8 VAL 42 HG23 -0.08 0.04 0.08 -0.04 0.95 0.95 1pu1A8 LEU 43 H -0.04 0.83 0.37 -0.55 8.37 8.98 1pu1A8 LEU 43 HA -0.02 0.13 0.88 -0.75 4.35 4.59 1pu1A8 LEU 43 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1pu1A8 LEU 43 HB3 -0.00 0.00 -0.04 -0.04 1.64 1.56 1pu1A8 LEU 43 HG -0.02 -0.05 -0.35 -0.04 1.64 1.18 1pu1A8 LEU 43 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1pu1A8 LEU 43 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.81 1pu1A8 VAL 44 H -0.00 0.25 0.15 -0.55 8.24 8.10 1pu1A8 VAL 44 HA 0.01 0.28 0.82 -0.75 4.13 4.49 1pu1A8 VAL 44 HB -0.01 0.01 -0.13 -0.04 2.12 1.95 1pu1A8 VAL 44 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1pu1A8 VAL 44 HG23 0.02 0.02 0.03 -0.04 0.95 0.99 1pu1A8 GLU 45 H 0.03 0.83 0.37 -0.55 8.60 9.28 1pu1A8 GLU 45 HA 0.05 0.10 0.70 -0.75 4.29 4.39 1pu1A8 GLU 45 HB2 0.02 0.03 -0.31 -0.04 2.09 1.79 1pu1A8 GLU 45 HB3 0.01 -0.01 -0.08 -0.04 1.99 1.87 1pu1A8 GLU 45 HG2 0.03 -0.02 -0.12 -0.04 2.34 2.19 1pu1A8 GLU 45 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 1pu1A8 TYR 46 H 0.12 0.21 0.05 -0.55 8.29 8.12 1pu1A8 TYR 46 HA 0.00 0.28 0.83 -0.75 4.56 4.92 1pu1A8 TYR 46 HB2 0.00 -0.00 -0.21 -0.04 3.06 2.80 1pu1A8 TYR 46 HB3 0.00 -0.01 0.12 -0.04 2.98 3.05 1pu1A8 TYR 46 HD2 0.00 -0.03 -0.18 -0.04 7.15 6.90 1pu1A8 TYR 46 HE2 0.01 0.01 -0.13 -0.04 6.85 6.69 1pu1A8 THR 47 H -0.15 0.56 0.06 -0.55 8.28 8.21 1pu1A8 THR 47 HA 0.08 0.10 0.58 -0.75 4.39 4.39 1pu1A8 THR 47 HB -0.01 -0.01 0.14 -0.04 4.32 4.39 1pu1A8 THR 47 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1pu1A8 ASP 48 H 0.09 0.18 -0.04 -0.55 8.40 8.08 1pu1A8 ASP 48 HA 0.05 0.03 0.31 -0.75 4.63 4.27 1pu1A8 ASP 48 HB2 -0.02 0.13 0.06 -0.04 2.71 2.83 1pu1A8 ASP 48 HB3 -0.00 0.02 0.11 -0.04 2.70 2.78 1pu1A8 GLU 49 H -0.21 0.58 -0.67 -0.55 8.60 7.75 1pu1A8 GLU 49 HA -0.31 0.14 0.60 -0.75 4.29 3.97 1pu1A8 GLU 49 HB2 -0.13 0.02 0.08 -0.04 2.09 2.01 1pu1A8 GLU 49 HB3 -0.10 0.04 -0.05 -0.04 1.99 1.84 1pu1A8 GLU 49 HG2 -0.10 0.08 0.02 -0.04 2.34 2.30 1pu1A8 GLU 49 HG3 -0.13 -0.03 -0.26 -0.04 2.34 1.88 1pu1A8 LEU 50 H -0.28 0.18 0.11 -0.55 8.37 7.83 1pu1A8 LEU 50 HA -0.35 0.13 0.74 -0.75 4.35 4.11 1pu1A8 LEU 50 HB2 -0.07 -0.02 0.07 -0.04 1.64 1.58 1pu1A8 LEU 50 HB3 -0.04 0.01 0.11 -0.04 1.64 1.67 1pu1A8 LEU 50 HG 0.21 0.01 -0.01 -0.04 1.64 1.81 1pu1A8 LEU 50 HD13 0.14 -0.00 -0.05 -0.04 0.93 0.98 1pu1A8 LEU 50 HD23 0.04 0.02 -0.29 -0.04 0.89 0.61 1pu1A8 LYS 51 H -0.05 0.79 0.37 -0.55 8.42 8.97 1pu1A8 LYS 51 HA -0.02 0.14 0.83 -0.75 4.32 4.52 1pu1A8 LYS 51 HB2 -0.01 -0.09 0.06 -0.04 1.87 1.78 1pu1A8 LYS 51 HB3 -0.01 -0.00 -0.07 -0.04 1.79 1.67 1pu1A8 LYS 51 HG2 -0.08 0.02 -0.40 -0.04 1.46 0.96 1pu1A8 LYS 51 HG3 -0.03 -0.03 -0.13 -0.04 1.46 1.22 1pu1A8 LYS 51 HD2 -0.05 0.01 -0.12 -0.04 1.69 1.49 1pu1A8 LYS 51 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 1pu1A8 LYS 51 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 1pu1A8 LYS 51 HE3 -0.05 0.22 -0.17 -0.04 2.99 2.94 1pu1A8 VAL 52 H 0.03 0.30 0.10 -0.55 8.24 8.12 1pu1A8 VAL 52 HA 0.02 0.25 0.74 -0.75 4.13 4.39 1pu1A8 VAL 52 HB 0.02 0.01 0.03 -0.04 2.12 2.14 1pu1A8 VAL 52 HG13 0.06 -0.00 -0.01 -0.04 0.97 0.98 1pu1A8 VAL 52 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.81 1pu1A8 ASP 53 H 0.02 0.81 0.29 -0.55 8.40 8.97 1pu1A8 ASP 53 HA 0.17 0.13 0.88 -0.75 4.63 5.05 1pu1A8 ASP 53 HB2 0.02 -0.03 0.00 -0.04 2.71 2.66 1pu1A8 ASP 53 HB3 0.04 0.03 -0.04 -0.04 2.70 2.69 1pu1A8 ILE 54 H 0.18 0.23 0.19 -0.55 8.25 8.31 1pu1A8 ILE 54 HA -0.10 0.26 1.07 -0.75 4.18 4.65 1pu1A8 ILE 54 HB -0.67 -0.01 0.06 -0.04 1.89 1.23 1pu1A8 ILE 54 HG12 -0.22 0.04 -0.25 -0.04 1.49 1.02 1pu1A8 ILE 54 HG13 -0.33 -0.05 -0.31 -0.04 1.21 0.47 1pu1A8 ILE 54 HG23 -0.25 -0.00 -0.17 -0.04 0.93 0.46 1pu1A8 ILE 54 HD13 -0.62 0.01 -0.14 -0.04 0.88 0.09 1pu1A8 SER 55 H -0.07 0.80 0.37 -0.55 8.46 9.01 1pu1A8 SER 55 HA -0.02 0.11 0.86 -0.75 4.49 4.68 1pu1A8 SER 55 HB2 -0.04 0.00 0.13 -0.04 3.95 4.01 1pu1A8 SER 55 HB3 -0.03 0.01 -0.00 -0.04 3.93 3.87 1pu1A8 ALA 56 H -0.05 0.24 0.18 -0.55 8.40 8.22 1pu1A8 ALA 56 HA -0.10 0.24 1.01 -0.75 4.34 4.75 1pu1A8 ALA 56 HB3 -0.09 0.00 -0.07 -0.04 1.41 1.21 1pu1A8 GLU 57 H -0.13 0.74 0.33 -0.55 8.60 8.99 1pu1A8 GLU 57 HA -0.20 0.13 0.86 -0.75 4.29 4.33 1pu1A8 GLU 57 HB2 -0.15 0.12 0.09 -0.04 2.09 2.11 1pu1A8 GLU 57 HB3 -0.59 -0.03 -0.06 -0.04 1.99 1.26 1pu1A8 GLU 57 HG2 -0.08 0.04 -0.06 -0.04 2.34 2.20 1pu1A8 GLU 57 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.27 1pu1A8 LEU 58 H -0.40 0.23 0.12 -0.55 8.37 7.78 1pu1A8 LEU 58 HA -0.20 0.18 0.91 -0.75 4.35 4.48 1pu1A8 LEU 58 HB2 -0.10 -0.01 -0.15 -0.04 1.64 1.34 1pu1A8 LEU 58 HB3 -0.10 -0.01 0.13 -0.04 1.64 1.62 1pu1A8 LEU 58 HG -0.03 -0.01 -0.25 -0.04 1.64 1.31 1pu1A8 LEU 58 HD13 -0.02 0.04 -0.11 -0.04 0.93 0.79 1pu1A8 LEU 58 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1pu1A8 TYR 59 H -0.12 0.67 0.25 -0.55 8.29 8.54 1pu1A8 TYR 59 HA 0.01 0.15 0.97 -0.75 4.56 4.93 1pu1A8 TYR 59 HB2 0.01 -0.03 0.12 -0.04 3.06 3.11 1pu1A8 TYR 59 HB3 0.00 0.07 0.04 -0.04 2.98 3.05 1pu1A8 TYR 59 HD2 0.00 0.05 -0.13 -0.04 7.15 7.03 1pu1A8 TYR 59 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.73 1pu1A8 LEU 60 H 0.11 0.24 0.16 -0.55 8.37 8.33 1pu1A8 LEU 60 HA 0.05 0.06 0.84 -0.75 4.35 4.54 1pu1A8 LEU 60 HB2 0.05 0.01 0.10 -0.04 1.64 1.76 1pu1A8 LEU 60 HB3 0.03 0.14 0.08 -0.04 1.64 1.85 1pu1A8 LEU 60 HG 0.02 -0.08 -0.17 -0.04 1.64 1.37 1pu1A8 LEU 60 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1pu1A8 LEU 60 HD23 0.02 0.01 -0.14 -0.04 0.89 0.75 1pu1A8 ASP 61 H 0.03 0.68 0.32 -0.55 8.40 8.89 1pu1A8 ASP 61 HA 0.03 0.09 0.62 -0.75 4.63 4.61 1pu1A8 ASP 61 HB2 0.02 0.11 -0.05 -0.04 2.71 2.74 1pu1A8 ASP 61 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 1pu1A8 GLU 62 H 0.01 0.16 0.11 -0.55 8.60 8.34 1pu1A8 GLU 62 HA 0.02 0.12 0.36 -0.75 4.29 4.03 1pu1A8 GLU 62 HB2 0.01 -0.01 0.16 -0.04 2.09 2.20 1pu1A8 GLU 62 HB3 0.01 0.03 0.22 -0.04 1.99 2.21 1pu1A8 GLU 62 HG2 0.01 0.00 0.09 -0.04 2.34 2.40 1pu1A8 GLU 62 HG3 0.00 0.00 0.07 -0.04 2.34 2.38 1pu1A8 LEU 63 H 0.02 0.53 -0.30 -0.55 8.37 8.06 1pu1A8 LEU 63 HA 0.01 0.10 0.59 -0.75 4.35 4.30 1pu1A8 LEU 63 HB2 0.01 0.07 -0.34 -0.04 1.64 1.33 1pu1A8 LEU 63 HB3 0.01 -0.06 -0.18 -0.04 1.64 1.37 1pu1A8 LEU 63 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 1pu1A8 LEU 63 HD13 0.01 0.01 0.07 -0.04 0.93 0.97 1pu1A8 LEU 63 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1pu1A8 SER 64 H 0.02 0.22 0.13 -0.55 8.46 8.28 1pu1A8 SER 64 HA 0.01 0.05 0.50 -0.75 4.49 4.29 1pu1A8 SER 64 HB2 0.02 0.02 0.15 -0.04 3.95 4.09 1pu1A8 SER 64 HB3 0.02 -0.08 0.06 -0.04 3.93 3.89 1pu1A8 ASP 65 H 0.01 0.17 0.11 -0.55 8.40 8.14 1pu1A8 ASP 65 HA 0.01 0.11 0.81 -0.75 4.63 4.81 1pu1A8 ASP 65 HB2 0.01 0.03 0.06 -0.04 2.71 2.78 1pu1A8 ASP 65 HB3 0.01 0.09 -0.15 -0.04 2.70 2.61 1pu1A8 ALA 66 H 0.02 0.12 0.02 -0.55 8.40 8.00 1pu1A8 ALA 66 HA 0.01 0.19 0.71 -0.75 4.34 4.50 1pu1A8 ALA 66 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1pu1A8 ASP 67 H 0.03 0.10 0.17 -0.55 8.40 8.14 1pu1A8 ASP 67 HA 0.02 0.25 0.45 -0.75 4.63 4.59 1pu1A8 ASP 67 HB2 0.04 -0.20 0.05 -0.04 2.71 2.57 1pu1A8 ASP 67 HB3 0.03 0.09 0.00 -0.04 2.70 2.78 1pu1A8 PRO 68 HA 0.01 0.10 0.35 -0.51 4.44 4.39 1pu1A8 PRO 68 HB2 0.01 0.04 0.23 -0.04 2.28 2.51 1pu1A8 PRO 68 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1pu1A8 PRO 68 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1pu1A8 PRO 68 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1pu1A8 PRO 68 HD2 0.02 0.09 0.16 -0.04 3.68 3.90 1pu1A8 PRO 68 HD3 0.01 0.25 0.24 -0.04 3.65 4.11 1pu1A8 GLY 69 H 0.02 0.42 -0.33 -0.55 8.43 8.00 1pu1A8 GLY 69 HA2 0.01 0.03 0.33 -0.51 4.01 3.86 1pu1A8 GLY 69 HA3 0.02 0.14 0.40 -0.51 4.01 4.06 1pu1A8 ILE 70 H 0.03 0.40 0.19 -0.55 8.25 8.32 1pu1A8 ILE 70 HA 0.14 0.12 0.23 -0.75 4.18 3.91 1pu1A8 ILE 70 HB 0.05 -0.01 0.24 -0.04 1.89 2.13 1pu1A8 ILE 70 HG12 0.14 0.04 -0.04 -0.04 1.49 1.59 1pu1A8 ILE 70 HG13 0.13 0.04 0.06 -0.04 1.21 1.40 1pu1A8 ILE 70 HG23 0.04 -0.01 -0.01 -0.04 0.93 0.89 1pu1A8 ILE 70 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.82 1pu1A8 VAL 71 H 0.00 0.05 -0.19 -0.55 8.24 7.55 1pu1A8 VAL 71 HA -0.06 0.18 0.71 -0.75 4.13 4.21 1pu1A8 VAL 71 HB -0.04 0.04 -0.04 -0.04 2.12 2.05 1pu1A8 VAL 71 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 1pu1A8 VAL 71 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.63 1pu1A8 ASP 72 H -0.03 0.04 -0.13 -0.55 8.40 7.73 1pu1A8 ASP 72 HA -0.04 0.06 0.40 -0.75 4.63 4.30 1pu1A8 ASP 72 HB2 -0.02 0.10 0.18 -0.04 2.71 2.94 1pu1A8 ASP 72 HB3 -0.02 0.05 0.10 -0.04 2.70 2.80 1pu1A8 GLU 73 H -0.05 0.67 -0.09 -0.55 8.60 8.57 1pu1A8 GLU 73 HA -0.10 0.02 0.44 -0.75 4.29 3.90 1pu1A8 GLU 73 HB2 0.07 0.09 -0.00 -0.04 2.09 2.21 1pu1A8 GLU 73 HB3 0.11 0.01 -0.02 -0.04 1.99 2.05 1pu1A8 GLU 73 HG2 0.04 -0.02 -0.00 -0.04 2.34 2.32 1pu1A8 GLU 73 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1pu1A8 ALA 74 H -0.41 0.16 -0.53 -0.55 8.40 7.07 1pu1A8 ALA 74 HA -1.66 0.07 0.50 -0.75 4.34 2.49 1pu1A8 ALA 74 HB3 -0.28 0.05 0.17 -0.04 1.41 1.31 1pu1A8 VAL 75 H -0.21 0.60 -0.06 -0.55 8.24 8.02 1pu1A8 VAL 75 HA -0.21 0.03 0.44 -0.75 4.13 3.64 1pu1A8 VAL 75 HB 0.04 0.06 0.11 -0.04 2.12 2.29 1pu1A8 VAL 75 HG13 -0.20 0.01 -0.06 -0.04 0.97 0.68 1pu1A8 VAL 75 HG23 -0.08 -0.02 -0.03 -0.04 0.95 0.79 1pu1A8 ASP 76 H -0.04 0.65 0.01 -0.55 8.40 8.48 1pu1A8 ASP 76 HA 0.20 -0.01 0.44 -0.75 4.63 4.51 1pu1A8 ASP 76 HB2 0.02 -0.01 0.11 -0.04 2.71 2.78 1pu1A8 ASP 76 HB3 -0.05 0.08 0.20 -0.04 2.70 2.90 1pu1A8 ALA 77 H -0.20 0.58 -0.26 -0.55 8.40 7.98 1pu1A8 ALA 77 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 1pu1A8 ALA 77 HB3 -0.09 0.03 0.11 -0.04 1.41 1.42 1pu1A8 ALA 78 H -0.16 0.55 -0.19 -0.55 8.40 8.05 1pu1A8 ALA 78 HA -0.10 0.02 0.52 -0.75 4.34 4.03 1pu1A8 ALA 78 HB3 -0.23 0.01 0.11 -0.04 1.41 1.26 1pu1A8 TYR 79 H -0.03 0.73 0.00 -0.55 8.29 8.44 1pu1A8 TYR 79 HA -0.01 -0.01 0.39 -0.75 4.56 4.18 1pu1A8 TYR 79 HB2 -0.03 0.08 0.22 -0.04 3.06 3.30 1pu1A8 TYR 79 HB3 -0.01 -0.03 0.05 -0.04 2.98 2.95 1pu1A8 TYR 79 HD2 -0.03 -0.02 -0.18 -0.04 7.15 6.88 1pu1A8 TYR 79 HE2 -0.04 0.04 0.03 -0.04 6.85 6.84 1pu1A8 ARG 80 H 0.12 0.76 -0.01 -0.55 8.46 8.78 1pu1A8 ARG 80 HA 0.10 -0.00 0.50 -0.75 4.34 4.18 1pu1A8 ARG 80 HB2 0.07 0.12 0.12 -0.04 1.90 2.17 1pu1A8 ARG 80 HB3 0.07 -0.03 0.05 -0.04 1.80 1.85 1pu1A8 ARG 80 HG2 0.05 -0.04 0.02 -0.04 1.67 1.66 1pu1A8 ARG 80 HG3 0.07 0.05 0.05 -0.04 1.67 1.79 1pu1A8 ARG 80 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 1pu1A8 ARG 80 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1pu1A8 SER 81 H 0.09 0.50 -0.25 -0.55 8.46 8.25 1pu1A8 SER 81 HA 0.18 0.02 0.56 -0.75 4.49 4.49 1pu1A8 SER 81 HB2 0.09 0.08 0.19 -0.04 3.95 4.27 1pu1A8 SER 81 HB3 0.29 -0.08 0.04 -0.04 3.93 4.13 1pu1A8 LEU 82 H 0.11 0.69 -0.10 -0.55 8.37 8.53 1pu1A8 LEU 82 HA 0.11 -0.01 0.40 -0.75 4.35 4.10 1pu1A8 LEU 82 HB2 0.02 0.11 0.11 -0.04 1.64 1.84 1pu1A8 LEU 82 HB3 0.09 0.12 0.17 -0.04 1.64 1.97 1pu1A8 LEU 82 HG -0.01 -0.02 -0.05 -0.04 1.64 1.51 1pu1A8 LEU 82 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 1pu1A8 LEU 82 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.67 1pu1A8 GLU 83 H 0.13 0.66 -0.01 -0.55 8.60 8.83 1pu1A8 GLU 83 HA 0.10 -0.00 0.42 -0.75 4.29 4.05 1pu1A8 GLU 83 HB2 0.09 0.04 0.14 -0.04 2.09 2.32 1pu1A8 GLU 83 HB3 0.09 0.08 0.21 -0.04 1.99 2.33 1pu1A8 GLU 83 HG2 0.06 0.01 -0.12 -0.04 2.34 2.25 1pu1A8 GLU 83 HG3 0.06 -0.04 0.05 -0.04 2.34 2.37 1pu1A8 SER 84 H 0.14 0.53 -0.27 -0.55 8.46 8.30 1pu1A8 SER 84 HA 0.09 -0.01 0.43 -0.75 4.49 4.25 1pu1A8 SER 84 HB2 0.16 0.12 0.15 -0.04 3.95 4.33 1pu1A8 SER 84 HB3 0.09 -0.08 0.06 -0.04 3.93 3.96 1pu1A8 PHE 85 H 0.31 0.55 -0.18 -0.55 8.34 8.46 1pu1A8 PHE 85 HA 0.07 0.02 0.35 -0.75 4.62 4.32 1pu1A8 PHE 85 HB2 0.12 0.10 0.08 -0.04 3.15 3.41 1pu1A8 PHE 85 HB3 0.12 0.08 0.20 -0.04 3.06 3.42 1pu1A8 PHE 85 HD2 -0.21 0.03 -0.26 -0.04 7.28 6.79 1pu1A8 PHE 85 HE2 -0.58 -0.03 -0.08 -0.04 7.38 6.65 1pu1A8 PHE 85 HZ -0.37 -0.04 -0.06 -0.04 7.32 6.81 1pu1A8 LEU 86 H 0.31 0.57 -0.08 -0.55 8.37 8.63 1pu1A8 LEU 86 HA 0.34 0.04 0.40 -0.75 4.35 4.37 1pu1A8 LEU 86 HB2 0.16 0.09 0.09 -0.04 1.64 1.94 1pu1A8 LEU 86 HB3 0.14 0.01 -0.01 -0.04 1.64 1.74 1pu1A8 LEU 86 HG 0.12 -0.02 -0.03 -0.04 1.64 1.67 1pu1A8 LEU 86 HD13 0.22 -0.01 -0.08 -0.04 0.93 1.01 1pu1A8 LEU 86 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 1pu1A8 ASP 87 H 0.12 0.37 -0.21 -0.55 8.40 8.14 1pu1A8 ASP 87 HA 0.05 0.01 0.53 -0.75 4.63 4.47 1pu1A8 ASP 87 HB2 0.05 0.03 0.15 -0.04 2.71 2.91 1pu1A8 ASP 87 HB3 0.05 0.16 0.20 -0.04 2.70 3.07 1pu1A8 GLY 88 H 0.02 0.51 -0.28 -0.55 8.43 8.13 1pu1A8 GLY 88 HA2 -0.15 -0.01 0.24 -0.51 4.01 3.58 1pu1A8 GLY 88 HA3 -0.23 0.03 0.32 -0.51 4.01 3.62 1pu1A8 PHE 89 H 0.06 0.18 -0.70 -0.55 8.34 7.33 1pu1A8 PHE 89 HA -0.10 0.10 0.67 -0.75 4.62 4.53 1pu1A8 PHE 89 HB2 -0.07 0.07 -0.01 -0.04 3.15 3.09 1pu1A8 PHE 89 HB3 -0.06 -0.11 -0.06 -0.04 3.06 2.79 1pu1A8 PHE 89 HD2 -0.59 0.03 -0.19 -0.04 7.28 6.49 1pu1A8 PHE 89 HE2 -1.01 -0.01 -0.03 -0.04 7.38 6.29 1pu1A8 PHE 89 HZ -0.35 -0.04 -0.02 -0.04 7.32 6.87 1pu1A8 ARG 90 H 0.09 0.38 0.16 -0.55 8.46 8.54 1pu1A8 ARG 90 HA 0.06 0.10 0.78 -0.75 4.34 4.52 1pu1A8 ARG 90 HB2 0.08 0.15 -0.03 -0.04 1.90 2.05 1pu1A8 ARG 90 HB3 0.06 -0.08 0.06 -0.04 1.80 1.80 1pu1A8 ARG 90 HG2 0.09 0.07 -0.19 -0.04 1.67 1.60 1pu1A8 ARG 90 HG3 0.14 -0.05 -0.32 -0.04 1.67 1.40 1pu1A8 ARG 90 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.17 1pu1A8 ARG 90 HD3 0.07 -0.07 -0.07 -0.04 3.22 3.11 1pu1A8 GLU 91 H 0.04 0.29 0.25 -0.55 8.60 8.62 1pu1A8 GLU 91 HA 0.02 0.03 0.28 -0.75 4.29 3.87 1pu1A8 GLU 91 HB2 0.01 0.03 -0.05 -0.04 2.09 2.04 1pu1A8 GLU 91 HB3 0.01 0.11 0.20 -0.04 1.99 2.27 1pu1A8 GLU 91 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1pu1A8 GLU 91 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37