============================================================================= 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 -6.978 2.107 -2.878 -99.200 -91.000 HIS 19 0.900 -0.045 5.259 5.180 -99.200 -91.000 PHE 25 1.000 -3.318 -7.948 5.038 -99.200 -91.000 TYR 46 0.840 4.721 8.310 -17.641 -99.200 -91.000 TYR 59 0.840 10.443 -0.272 12.427 -99.200 -91.000 TYR 79 0.840 2.959 -4.734 -4.836 -99.200 -91.000 PHE 85 1.000 -8.412 2.928 -7.360 -99.200 -91.000 PHE 89 1.000 -10.643 4.869 -10.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pu1A29 MET 1 H -3.62 0.00 0.20 -0.55 8.47 4.50 1pu1A29 MET 1 HA -0.54 -0.07 0.21 -0.75 4.52 3.37 1pu1A29 MET 1 HB2 -0.36 -0.04 -0.03 -0.04 2.15 1.69 1pu1A29 MET 1 HB3 -0.25 -0.13 0.04 -0.04 2.03 1.64 1pu1A29 MET 1 HG2 -0.29 -0.04 -0.02 -0.04 2.63 2.24 1pu1A29 MET 1 HG3 -0.42 0.10 0.11 -0.04 2.56 2.30 1pu1A29 MET 1 HE3 -0.16 -0.01 0.00 -0.04 2.10 1.90 1pu1A29 SER 2 H -0.17 0.12 0.07 -0.55 8.46 7.93 1pu1A29 SER 2 HA -0.05 0.02 0.36 -0.75 4.49 4.06 1pu1A29 SER 2 HB2 -0.08 0.07 -0.15 -0.04 3.95 3.75 1pu1A29 SER 2 HB3 -0.04 0.01 0.12 -0.04 3.93 3.98 1pu1A29 LEU 3 H 0.04 0.10 -0.04 -0.55 8.37 7.92 1pu1A29 LEU 3 HA 0.16 0.01 0.40 -0.75 4.35 4.17 1pu1A29 LEU 3 HB2 0.08 -0.00 0.07 -0.04 1.64 1.75 1pu1A29 LEU 3 HB3 0.10 0.01 0.06 -0.04 1.64 1.76 1pu1A29 LEU 3 HG 0.27 0.11 0.03 -0.04 1.64 2.01 1pu1A29 LEU 3 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 1pu1A29 LEU 3 HD23 0.22 -0.02 -0.01 -0.04 0.89 1.05 1pu1A29 ARG 4 H 0.08 0.03 0.14 -0.55 8.46 8.16 1pu1A29 ARG 4 HA 0.03 0.22 0.72 -0.75 4.34 4.56 1pu1A29 ARG 4 HB2 0.05 -0.03 0.07 -0.04 1.90 1.94 1pu1A29 ARG 4 HB3 0.03 -0.04 0.07 -0.04 1.80 1.82 1pu1A29 ARG 4 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 1pu1A29 ARG 4 HG3 0.02 -0.01 0.07 -0.04 1.67 1.71 1pu1A29 ARG 4 HD2 0.03 0.21 -0.42 -0.04 3.22 3.01 1pu1A29 ARG 4 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.17 1pu1A29 LYS 5 H 0.01 0.15 0.11 -0.55 8.42 8.15 1pu1A29 LYS 5 HA 0.00 0.09 0.62 -0.75 4.32 4.27 1pu1A29 LYS 5 HB2 0.00 -0.04 0.17 -0.04 1.87 1.96 1pu1A29 LYS 5 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 1pu1A29 LYS 5 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 1pu1A29 LYS 5 HG3 -0.00 0.05 0.04 -0.04 1.46 1.50 1pu1A29 LYS 5 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1pu1A29 LYS 5 HD3 0.00 -0.02 0.08 -0.04 1.68 1.71 1pu1A29 LYS 5 HE2 0.00 0.03 0.02 -0.04 2.99 2.99 1pu1A29 LYS 5 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1pu1A29 LEU 6 H 0.00 0.23 0.18 -0.55 8.37 8.24 1pu1A29 LEU 6 HA 0.02 -0.08 0.15 -0.75 4.35 3.69 1pu1A29 LEU 6 HB2 0.00 0.01 0.17 -0.04 1.64 1.78 1pu1A29 LEU 6 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 1pu1A29 LEU 6 HG 0.04 0.17 0.12 -0.04 1.64 1.92 1pu1A29 LEU 6 HD13 0.07 0.00 -0.01 -0.04 0.93 0.96 1pu1A29 LEU 6 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.81 1pu1A29 THR 7 H 0.01 0.05 0.28 -0.55 8.28 8.07 1pu1A29 THR 7 HA -0.00 0.24 0.65 -0.75 4.39 4.52 1pu1A29 THR 7 HB -0.01 0.17 -0.16 -0.04 4.32 4.27 1pu1A29 THR 7 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 1pu1A29 GLU 8 H 0.00 0.25 0.16 -0.55 8.60 8.46 1pu1A29 GLU 8 HA 0.01 0.10 0.34 -0.75 4.29 3.99 1pu1A29 GLU 8 HB2 0.01 -0.00 0.14 -0.04 2.09 2.19 1pu1A29 GLU 8 HB3 0.01 0.07 0.08 -0.04 1.99 2.10 1pu1A29 GLU 8 HG2 0.01 0.05 0.09 -0.04 2.34 2.44 1pu1A29 GLU 8 HG3 0.00 -0.04 0.14 -0.04 2.34 2.41 1pu1A29 GLY 9 H 0.01 0.07 -0.25 -0.55 8.43 7.71 1pu1A29 GLY 9 HA2 0.01 0.12 0.44 -0.51 4.01 4.07 1pu1A29 GLY 9 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 1pu1A29 ASP 10 H 0.02 0.08 -0.02 -0.55 8.40 7.93 1pu1A29 ASP 10 HA 0.02 0.10 0.40 -0.75 4.63 4.40 1pu1A29 ASP 10 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 1pu1A29 ASP 10 HB3 0.03 0.06 0.03 -0.04 2.70 2.78 1pu1A29 LEU 11 H 0.01 0.52 -0.14 -0.55 8.37 8.22 1pu1A29 LEU 11 HA 0.01 0.04 0.41 -0.75 4.35 4.05 1pu1A29 LEU 11 HB2 0.02 0.05 -0.05 -0.04 1.64 1.62 1pu1A29 LEU 11 HB3 0.02 0.03 -0.06 -0.04 1.64 1.58 1pu1A29 LEU 11 HG 0.03 0.00 -0.09 -0.04 1.64 1.55 1pu1A29 LEU 11 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 1pu1A29 LEU 11 HD23 0.04 -0.00 -0.22 -0.04 0.89 0.67 1pu1A29 ASP 12 H 0.01 0.59 -0.10 -0.55 8.40 8.36 1pu1A29 ASP 12 HA 0.01 0.02 0.50 -0.75 4.63 4.40 1pu1A29 ASP 12 HB2 0.01 0.04 0.18 -0.04 2.71 2.90 1pu1A29 ASP 12 HB3 0.01 0.05 0.25 -0.04 2.70 2.98 1pu1A29 GLU 13 H 0.01 0.64 -0.07 -0.55 8.60 8.63 1pu1A29 GLU 13 HA 0.03 0.00 0.29 -0.75 4.29 3.86 1pu1A29 GLU 13 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 1pu1A29 GLU 13 HB3 0.01 0.07 0.19 -0.04 1.99 2.21 1pu1A29 GLU 13 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 1pu1A29 GLU 13 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 1pu1A29 ILE 14 H -0.02 0.64 -0.08 -0.55 8.25 8.24 1pu1A29 ILE 14 HA -0.11 0.02 0.48 -0.75 4.18 3.82 1pu1A29 ILE 14 HB -0.04 0.08 0.15 -0.04 1.89 2.03 1pu1A29 ILE 14 HG12 -0.31 -0.02 0.00 -0.04 1.49 1.12 1pu1A29 ILE 14 HG13 -0.10 0.05 0.06 -0.04 1.21 1.17 1pu1A29 ILE 14 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.68 1pu1A29 ILE 14 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 1pu1A29 SER 15 H -0.00 0.64 -0.13 -0.55 8.46 8.43 1pu1A29 SER 15 HA -0.01 -0.03 0.43 -0.75 4.49 4.12 1pu1A29 SER 15 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.92 1pu1A29 SER 15 HB3 -0.00 0.10 0.12 -0.04 3.93 4.11 1pu1A29 SER 16 H 0.03 0.67 -0.16 -0.55 8.46 8.45 1pu1A29 SER 16 HA 0.09 -0.02 0.46 -0.75 4.49 4.26 1pu1A29 SER 16 HB2 0.05 0.03 0.07 -0.04 3.95 4.06 1pu1A29 SER 16 HB3 0.05 0.12 0.16 -0.04 3.93 4.22 1pu1A29 PHE 17 H 0.11 0.68 0.01 -0.55 8.34 8.58 1pu1A29 PHE 17 HA -0.08 -0.00 0.45 -0.75 4.62 4.23 1pu1A29 PHE 17 HB2 -0.14 0.00 0.11 -0.04 3.15 3.09 1pu1A29 PHE 17 HB3 -0.25 0.10 0.22 -0.04 3.06 3.09 1pu1A29 PHE 17 HD2 -0.24 0.01 -0.04 -0.04 7.28 6.96 1pu1A29 PHE 17 HE2 -0.13 -0.01 -0.14 -0.04 7.38 7.07 1pu1A29 PHE 17 HZ 0.05 0.04 -0.08 -0.04 7.32 7.29 1pu1A29 LEU 18 H -0.03 0.62 -0.18 -0.55 8.37 8.22 1pu1A29 LEU 18 HA -0.39 0.02 0.45 -0.75 4.35 3.68 1pu1A29 LEU 18 HB2 -0.07 0.12 0.17 -0.04 1.64 1.82 1pu1A29 LEU 18 HB3 -0.15 -0.07 0.00 -0.04 1.64 1.38 1pu1A29 LEU 18 HG -0.00 0.10 0.02 -0.04 1.64 1.71 1pu1A29 LEU 18 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.69 1pu1A29 LEU 18 HD23 -0.14 -0.03 -0.05 -0.04 0.89 0.63 1pu1A29 HIS 19 H 0.00 0.74 0.02 -0.55 8.41 8.62 1pu1A29 HIS 19 HA -0.10 -0.04 0.36 -0.75 4.63 4.10 1pu1A29 HIS 19 HB2 -0.06 -0.01 0.09 -0.04 3.26 3.24 1pu1A29 HIS 19 HB3 -0.05 0.09 0.22 -0.04 3.20 3.42 1pu1A29 HIS 19 HD2 -0.05 -0.09 0.02 -0.04 6.97 6.82 1pu1A29 HIS 19 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1pu1A29 ASN 20 H -0.23 0.74 -0.08 -0.55 8.53 8.41 1pu1A29 ASN 20 HA -0.44 -0.04 0.41 -0.75 4.76 3.94 1pu1A29 ASN 20 HB2 -0.16 0.15 0.14 -0.04 2.88 2.97 1pu1A29 ASN 20 HB3 -0.15 -0.04 0.04 -0.04 2.79 2.60 1pu1A29 ASN 20 HD21 -0.06 0.54 0.08 -0.04 7.03 7.55 1pu1A29 ASN 20 HD22 -0.02 -0.08 0.01 -0.04 7.74 7.61 1pu1A29 THR 21 H -0.35 0.53 -0.26 -0.55 8.28 7.65 1pu1A29 THR 21 HA -0.19 -0.01 0.37 -0.75 4.39 3.81 1pu1A29 THR 21 HB -0.39 0.10 0.21 -0.04 4.32 4.20 1pu1A29 THR 21 HG23 -0.19 -0.02 -0.10 -0.04 1.22 0.86 1pu1A29 ILE 22 H -0.17 0.60 -0.06 -0.55 8.25 8.06 1pu1A29 ILE 22 HA -0.05 0.05 0.49 -0.75 4.18 3.91 1pu1A29 ILE 22 HB -0.03 0.11 0.13 -0.04 1.89 2.05 1pu1A29 ILE 22 HG12 -0.18 0.09 -0.12 -0.04 1.49 1.24 1pu1A29 ILE 22 HG13 -0.17 0.24 0.05 -0.04 1.21 1.30 1pu1A29 ILE 22 HG23 -0.04 -0.05 -0.15 -0.04 0.93 0.65 1pu1A29 ILE 22 HD13 -0.13 -0.04 -0.14 -0.04 0.88 0.53 1pu1A29 SER 23 H -0.13 0.73 -0.01 -0.55 8.46 8.51 1pu1A29 SER 23 HA 0.01 -0.04 0.37 -0.75 4.49 4.08 1pu1A29 SER 23 HB2 -0.26 0.09 0.15 -0.04 3.95 3.89 1pu1A29 SER 23 HB3 -0.06 -0.04 0.03 -0.04 3.93 3.83 1pu1A29 ASP 24 H -0.09 0.80 -0.04 -0.55 8.40 8.53 1pu1A29 ASP 24 HA -0.04 -0.01 0.47 -0.75 4.63 4.30 1pu1A29 ASP 24 HB2 -0.05 0.12 0.13 -0.04 2.71 2.87 1pu1A29 ASP 24 HB3 -0.03 -0.04 0.00 -0.04 2.70 2.59 1pu1A29 PHE 25 H 0.09 0.57 -0.18 -0.55 8.34 8.27 1pu1A29 PHE 25 HA -0.04 0.02 0.46 -0.75 4.62 4.31 1pu1A29 PHE 25 HB2 -0.07 0.09 0.15 -0.04 3.15 3.28 1pu1A29 PHE 25 HB3 -0.06 0.05 0.23 -0.04 3.06 3.24 1pu1A29 PHE 25 HD2 -0.03 0.01 -0.16 -0.04 7.28 7.06 1pu1A29 PHE 25 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.20 1pu1A29 PHE 25 HZ -0.01 -0.05 -0.09 -0.04 7.32 7.13 1pu1A29 ILE 26 H 0.13 0.71 -0.06 -0.55 8.25 8.48 1pu1A29 ILE 26 HA 0.08 -0.05 0.38 -0.75 4.18 3.84 1pu1A29 ILE 26 HB 0.04 0.15 0.19 -0.04 1.89 2.23 1pu1A29 ILE 26 HG12 0.08 -0.09 -0.04 -0.04 1.49 1.40 1pu1A29 ILE 26 HG13 0.13 0.11 0.04 -0.04 1.21 1.45 1pu1A29 ILE 26 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 1pu1A29 ILE 26 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.70 1pu1A29 LEU 27 H -0.01 0.63 -0.05 -0.55 8.37 8.39 1pu1A29 LEU 27 HA -0.03 0.05 0.49 -0.75 4.35 4.10 1pu1A29 LEU 27 HB2 -0.03 0.12 0.21 -0.04 1.64 1.90 1pu1A29 LEU 27 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.58 1pu1A29 LEU 27 HG -0.02 -0.02 0.03 -0.04 1.64 1.59 1pu1A29 LEU 27 HD13 -0.01 -0.03 0.11 -0.04 0.93 0.96 1pu1A29 LEU 27 HD23 -0.00 0.03 0.01 -0.04 0.89 0.89 1pu1A29 LYS 28 H -0.13 0.47 -0.36 -0.55 8.42 7.84 1pu1A29 LYS 28 HA -0.12 0.07 0.76 -0.75 4.32 4.28 1pu1A29 LYS 28 HB2 -0.15 -0.09 0.15 -0.04 1.87 1.75 1pu1A29 LYS 28 HB3 -0.13 0.01 0.07 -0.04 1.79 1.70 1pu1A29 LYS 28 HG2 -0.24 -0.02 -0.00 -0.04 1.46 1.15 1pu1A29 LYS 28 HG3 -0.63 0.17 -0.02 -0.04 1.46 0.94 1pu1A29 LYS 28 HD2 -0.14 -0.04 0.01 -0.04 1.69 1.48 1pu1A29 LYS 28 HD3 -0.29 -0.05 -0.01 -0.04 1.68 1.29 1pu1A29 LYS 28 HE2 -0.41 0.01 -0.01 -0.04 2.99 2.54 1pu1A29 LYS 28 HE3 -0.19 0.01 0.12 -0.04 2.99 2.89 1pu1A29 ARG 29 H -0.16 0.40 -0.27 -0.55 8.46 7.88 1pu1A29 ARG 29 HA -0.16 0.09 0.87 -0.75 4.34 4.38 1pu1A29 ARG 29 HB2 -0.38 0.20 -0.04 -0.04 1.90 1.63 1pu1A29 ARG 29 HB3 -0.03 -0.07 0.07 -0.04 1.80 1.72 1pu1A29 ARG 29 HG2 0.14 -0.10 -0.00 -0.04 1.67 1.66 1pu1A29 ARG 29 HG3 -0.02 -0.09 0.06 -0.04 1.67 1.59 1pu1A29 ARG 29 HD2 -0.46 0.16 -0.05 -0.04 3.22 2.83 1pu1A29 ARG 29 HD3 -0.02 -0.08 -0.02 -0.04 3.22 3.06 1pu1A29 VAL 30 H -0.05 0.80 0.30 -0.55 8.24 8.74 1pu1A29 VAL 30 HA -0.02 0.08 0.68 -0.75 4.13 4.12 1pu1A29 VAL 30 HB 0.00 0.01 -0.06 -0.04 2.12 2.02 1pu1A29 VAL 30 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.91 1pu1A29 VAL 30 HG23 0.00 -0.00 -0.21 -0.04 0.95 0.70 1pu1A29 SER 31 H -0.01 0.11 0.12 -0.55 8.46 8.13 1pu1A29 SER 31 HA -0.01 0.22 0.45 -0.75 4.49 4.39 1pu1A29 SER 31 HB2 -0.01 0.12 0.07 -0.04 3.95 4.09 1pu1A29 SER 31 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 1pu1A29 ALA 32 H -0.00 0.28 0.23 -0.55 8.40 8.36 1pu1A29 ALA 32 HA 0.01 0.11 0.49 -0.75 4.34 4.19 1pu1A29 ALA 32 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 1pu1A29 LYS 33 H 0.00 -0.02 -0.44 -0.55 8.42 7.41 1pu1A29 LYS 33 HA 0.00 0.15 0.52 -0.75 4.32 4.24 1pu1A29 LYS 33 HB2 -0.00 -0.04 -0.01 -0.04 1.87 1.78 1pu1A29 LYS 33 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 1pu1A29 LYS 33 HG2 0.00 0.06 0.00 -0.04 1.46 1.48 1pu1A29 LYS 33 HG3 -0.00 -0.08 -0.00 -0.04 1.46 1.34 1pu1A29 LYS 33 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1pu1A29 LYS 33 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1pu1A29 LYS 33 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1pu1A29 LYS 33 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1pu1A29 GLU 34 H 0.01 0.37 -0.26 -0.55 8.60 8.17 1pu1A29 GLU 34 HA 0.01 0.14 0.69 -0.75 4.29 4.38 1pu1A29 GLU 34 HB2 0.01 -0.09 0.09 -0.04 2.09 2.06 1pu1A29 GLU 34 HB3 0.01 0.04 -0.08 -0.04 1.99 1.92 1pu1A29 GLU 34 HG2 0.00 -0.01 0.11 -0.04 2.34 2.40 1pu1A29 GLU 34 HG3 0.01 0.04 -0.09 -0.04 2.34 2.26 1pu1A29 ILE 35 H 0.02 0.40 0.12 -0.55 8.25 8.24 1pu1A29 ILE 35 HA 0.04 0.03 0.69 -0.75 4.18 4.18 1pu1A29 ILE 35 HB 0.02 -0.00 0.06 -0.04 1.89 1.93 1pu1A29 ILE 35 HG12 0.01 0.00 -0.22 -0.04 1.49 1.24 1pu1A29 ILE 35 HG13 0.01 0.04 -0.37 -0.04 1.21 0.85 1pu1A29 ILE 35 HG23 0.05 0.00 -0.23 -0.04 0.93 0.71 1pu1A29 ILE 35 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.66 1pu1A29 VAL 36 H 0.07 0.49 0.37 -0.55 8.24 8.61 1pu1A29 VAL 36 HA 0.03 0.08 0.48 -0.75 4.13 3.96 1pu1A29 VAL 36 HB 0.08 0.03 -0.08 -0.04 2.12 2.11 1pu1A29 VAL 36 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1pu1A29 VAL 36 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.82 1pu1A29 ASP 37 H 0.15 0.41 0.19 -0.55 8.40 8.60 1pu1A29 ASP 37 HA 0.08 0.15 0.33 -0.75 4.63 4.43 1pu1A29 ASP 37 HB2 -0.01 0.08 -0.29 -0.04 2.71 2.45 1pu1A29 ASP 37 HB3 0.07 -0.06 -0.11 -0.04 2.70 2.56 1pu1A29 ILE 38 H 0.13 0.27 0.16 -0.55 8.25 8.26 1pu1A29 ILE 38 HA 0.09 0.14 0.81 -0.75 4.18 4.48 1pu1A29 ILE 38 HB 0.04 0.03 -0.06 -0.04 1.89 1.86 1pu1A29 ILE 38 HG12 0.07 -0.03 -0.04 -0.04 1.49 1.46 1pu1A29 ILE 38 HG13 0.08 -0.01 0.01 -0.04 1.21 1.25 1pu1A29 ILE 38 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.83 1pu1A29 ILE 38 HD13 0.08 0.01 -0.06 -0.04 0.88 0.87 1pu1A29 ASP 39 H 0.01 0.50 0.24 -0.55 8.40 8.60 1pu1A29 ASP 39 HA 0.05 0.17 0.87 -0.75 4.63 4.97 1pu1A29 ASP 39 HB2 0.06 -0.06 0.10 -0.04 2.71 2.76 1pu1A29 ASP 39 HB3 0.04 0.03 -0.09 -0.04 2.70 2.64 1pu1A29 ILE 40 H -0.05 0.29 0.11 -0.55 8.25 8.05 1pu1A29 ILE 40 HA -0.03 0.23 0.96 -0.75 4.18 4.58 1pu1A29 ILE 40 HB -0.05 -0.00 0.08 -0.04 1.89 1.88 1pu1A29 ILE 40 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 1pu1A29 ILE 40 HG13 0.02 -0.05 -0.51 -0.04 1.21 0.63 1pu1A29 ILE 40 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1pu1A29 ILE 40 HD13 0.12 0.01 -0.10 -0.04 0.88 0.87 1pu1A29 THR 41 H -0.04 0.82 0.31 -0.55 8.28 8.82 1pu1A29 THR 41 HA -0.05 0.13 0.88 -0.75 4.39 4.59 1pu1A29 THR 41 HB -0.02 -0.03 0.07 -0.04 4.32 4.29 1pu1A29 THR 41 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 1pu1A29 VAL 42 H -0.04 0.26 0.17 -0.55 8.24 8.08 1pu1A29 VAL 42 HA -0.04 0.24 1.02 -0.75 4.13 4.60 1pu1A29 VAL 42 HB -0.02 -0.02 0.15 -0.04 2.12 2.19 1pu1A29 VAL 42 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 1pu1A29 VAL 42 HG23 -0.05 0.00 -0.07 -0.04 0.95 0.79 1pu1A29 LEU 43 H -0.01 0.83 0.35 -0.55 8.37 8.99 1pu1A29 LEU 43 HA -0.00 0.14 0.85 -0.75 4.35 4.59 1pu1A29 LEU 43 HB2 0.01 -0.05 0.05 -0.04 1.64 1.60 1pu1A29 LEU 43 HB3 0.01 0.02 -0.02 -0.04 1.64 1.60 1pu1A29 LEU 43 HG -0.01 -0.05 -0.33 -0.04 1.64 1.21 1pu1A29 LEU 43 HD13 0.00 0.00 -0.10 -0.04 0.93 0.79 1pu1A29 LEU 43 HD23 -0.00 0.05 -0.06 -0.04 0.89 0.83 1pu1A29 VAL 44 H 0.01 0.28 0.16 -0.55 8.24 8.14 1pu1A29 VAL 44 HA 0.02 0.23 0.87 -0.75 4.13 4.50 1pu1A29 VAL 44 HB 0.01 0.03 -0.02 -0.04 2.12 2.10 1pu1A29 VAL 44 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.91 1pu1A29 VAL 44 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 1pu1A29 GLU 45 H 0.02 0.84 0.35 -0.55 8.60 9.26 1pu1A29 GLU 45 HA 0.05 0.13 0.81 -0.75 4.29 4.52 1pu1A29 GLU 45 HB2 0.02 -0.01 -0.32 -0.04 2.09 1.73 1pu1A29 GLU 45 HB3 0.00 0.00 -0.11 -0.04 1.99 1.84 1pu1A29 GLU 45 HG2 0.00 0.01 -0.21 -0.04 2.34 2.10 1pu1A29 GLU 45 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 1pu1A29 TYR 46 H 0.10 0.23 0.09 -0.55 8.29 8.16 1pu1A29 TYR 46 HA 0.01 0.30 0.91 -0.75 4.56 5.02 1pu1A29 TYR 46 HB2 0.01 -0.01 -0.21 -0.04 3.06 2.80 1pu1A29 TYR 46 HB3 0.01 -0.01 0.08 -0.04 2.98 3.02 1pu1A29 TYR 46 HD2 0.01 -0.05 -0.23 -0.04 7.15 6.83 1pu1A29 TYR 46 HE2 0.01 -0.01 -0.17 -0.04 6.85 6.64 1pu1A29 THR 47 H -0.32 0.70 0.06 -0.55 8.28 8.17 1pu1A29 THR 47 HA 0.07 0.11 0.56 -0.75 4.39 4.37 1pu1A29 THR 47 HB -0.05 -0.00 0.14 -0.04 4.32 4.37 1pu1A29 THR 47 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 1pu1A29 ASP 48 H 0.18 0.18 -0.11 -0.55 8.40 8.11 1pu1A29 ASP 48 HA 0.21 0.03 0.32 -0.75 4.63 4.44 1pu1A29 ASP 48 HB2 0.04 -0.03 -0.07 -0.04 2.71 2.61 1pu1A29 ASP 48 HB3 -0.01 0.13 0.21 -0.04 2.70 2.99 1pu1A29 GLU 49 H -0.26 0.61 -0.60 -0.55 8.60 7.81 1pu1A29 GLU 49 HA -0.28 0.15 0.74 -0.75 4.29 4.15 1pu1A29 GLU 49 HB2 -0.10 0.02 -0.06 -0.04 2.09 1.91 1pu1A29 GLU 49 HB3 -0.15 0.04 -0.00 -0.04 1.99 1.83 1pu1A29 GLU 49 HG2 -0.12 0.17 -0.07 -0.04 2.34 2.28 1pu1A29 GLU 49 HG3 -0.08 -0.05 0.11 -0.04 2.34 2.28 1pu1A29 LEU 50 H -0.25 0.17 0.14 -0.55 8.37 7.88 1pu1A29 LEU 50 HA -0.31 0.16 0.74 -0.75 4.35 4.18 1pu1A29 LEU 50 HB2 0.14 -0.01 0.07 -0.04 1.64 1.79 1pu1A29 LEU 50 HB3 -0.00 -0.01 0.14 -0.04 1.64 1.73 1pu1A29 LEU 50 HG 0.10 -0.02 -0.04 -0.04 1.64 1.64 1pu1A29 LEU 50 HD13 0.03 0.00 -0.29 -0.04 0.93 0.63 1pu1A29 LEU 50 HD23 0.16 0.03 -0.03 -0.04 0.89 1.01 1pu1A29 LYS 51 H -0.07 0.79 0.40 -0.55 8.42 8.98 1pu1A29 LYS 51 HA -0.03 0.15 0.83 -0.75 4.32 4.52 1pu1A29 LYS 51 HB2 -0.07 0.04 -0.23 -0.04 1.87 1.57 1pu1A29 LYS 51 HB3 -0.05 -0.05 -0.06 -0.04 1.79 1.60 1pu1A29 LYS 51 HG2 -0.02 0.01 0.07 -0.04 1.46 1.49 1pu1A29 LYS 51 HG3 -0.03 0.00 -0.06 -0.04 1.46 1.33 1pu1A29 LYS 51 HD2 0.00 -0.05 -0.53 -0.04 1.69 1.06 1pu1A29 LYS 51 HD3 -0.00 0.05 -0.20 -0.04 1.68 1.49 1pu1A29 LYS 51 HE2 -0.02 0.03 -0.13 -0.04 2.99 2.83 1pu1A29 LYS 51 HE3 -0.02 -0.05 -0.19 -0.04 2.99 2.70 1pu1A29 VAL 52 H 0.01 0.28 0.20 -0.55 8.24 8.18 1pu1A29 VAL 52 HA 0.02 0.22 0.94 -0.75 4.13 4.57 1pu1A29 VAL 52 HB 0.06 -0.03 0.04 -0.04 2.12 2.15 1pu1A29 VAL 52 HG13 0.03 0.02 -0.09 -0.04 0.97 0.88 1pu1A29 VAL 52 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.76 1pu1A29 ASP 53 H 0.02 0.81 0.34 -0.55 8.40 9.03 1pu1A29 ASP 53 HA 0.09 0.14 0.79 -0.75 4.63 4.89 1pu1A29 ASP 53 HB2 0.02 -0.05 -0.03 -0.04 2.71 2.60 1pu1A29 ASP 53 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 1pu1A29 ILE 54 H 0.11 0.25 0.16 -0.55 8.25 8.22 1pu1A29 ILE 54 HA -0.05 0.25 1.04 -0.75 4.18 4.66 1pu1A29 ILE 54 HB -0.37 -0.02 0.08 -0.04 1.89 1.53 1pu1A29 ILE 54 HG12 -0.12 0.07 -0.14 -0.04 1.49 1.26 1pu1A29 ILE 54 HG13 -0.09 -0.07 -0.34 -0.04 1.21 0.66 1pu1A29 ILE 54 HG23 -0.21 -0.00 -0.10 -0.04 0.93 0.57 1pu1A29 ILE 54 HD13 -0.51 0.01 -0.10 -0.04 0.88 0.24 1pu1A29 SER 55 H -0.04 0.81 0.35 -0.55 8.46 9.03 1pu1A29 SER 55 HA -0.03 0.10 0.62 -0.75 4.49 4.43 1pu1A29 SER 55 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 1pu1A29 SER 55 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 1pu1A29 ALA 56 H -0.05 0.25 0.18 -0.55 8.40 8.24 1pu1A29 ALA 56 HA -0.04 0.29 0.96 -0.75 4.34 4.79 1pu1A29 ALA 56 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.31 1pu1A29 GLU 57 H -0.07 0.77 0.37 -0.55 8.60 9.12 1pu1A29 GLU 57 HA -0.15 0.08 0.68 -0.75 4.29 4.16 1pu1A29 GLU 57 HB2 -0.12 0.06 -0.12 -0.04 2.09 1.87 1pu1A29 GLU 57 HB3 -0.22 -0.03 0.04 -0.04 1.99 1.74 1pu1A29 GLU 57 HG2 -0.26 0.03 -0.06 -0.04 2.34 2.01 1pu1A29 GLU 57 HG3 -0.77 -0.00 -0.20 -0.04 2.34 1.33 1pu1A29 LEU 58 H -0.25 0.20 0.11 -0.55 8.37 7.88 1pu1A29 LEU 58 HA -0.11 0.19 0.75 -0.75 4.35 4.42 1pu1A29 LEU 58 HB2 -0.09 -0.05 0.12 -0.04 1.64 1.59 1pu1A29 LEU 58 HB3 -0.05 0.03 -0.06 -0.04 1.64 1.53 1pu1A29 LEU 58 HG -0.01 -0.06 -0.14 -0.04 1.64 1.39 1pu1A29 LEU 58 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 1pu1A29 LEU 58 HD23 -0.04 0.04 -0.32 -0.04 0.89 0.53 1pu1A29 TYR 59 H -0.01 0.61 0.26 -0.55 8.29 8.60 1pu1A29 TYR 59 HA 0.00 0.13 0.83 -0.75 4.56 4.77 1pu1A29 TYR 59 HB2 0.00 -0.10 0.18 -0.04 3.06 3.10 1pu1A29 TYR 59 HB3 0.00 0.06 0.02 -0.04 2.98 3.03 1pu1A29 TYR 59 HD2 -0.00 0.02 -0.29 -0.04 7.15 6.83 1pu1A29 TYR 59 HE2 -0.00 0.01 -0.16 -0.04 6.85 6.65 1pu1A29 LEU 60 H 0.06 0.25 0.16 -0.55 8.37 8.29 1pu1A29 LEU 60 HA 0.05 0.13 0.91 -0.75 4.35 4.69 1pu1A29 LEU 60 HB2 0.02 0.01 0.05 -0.04 1.64 1.69 1pu1A29 LEU 60 HB3 0.02 0.10 -0.01 -0.04 1.64 1.72 1pu1A29 LEU 60 HG 0.01 -0.06 -0.21 -0.04 1.64 1.34 1pu1A29 LEU 60 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1pu1A29 LEU 60 HD23 0.02 0.02 -0.21 -0.04 0.89 0.67 1pu1A29 ASP 61 H 0.03 0.64 0.32 -0.55 8.40 8.84 1pu1A29 ASP 61 HA 0.03 0.07 0.61 -0.75 4.63 4.59 1pu1A29 ASP 61 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 1pu1A29 ASP 61 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 1pu1A29 GLU 62 H 0.02 0.16 0.17 -0.55 8.60 8.40 1pu1A29 GLU 62 HA 0.02 0.13 0.26 -0.75 4.29 3.95 1pu1A29 GLU 62 HB2 0.01 0.03 0.20 -0.04 2.09 2.29 1pu1A29 GLU 62 HB3 0.02 0.01 0.15 -0.04 1.99 2.13 1pu1A29 GLU 62 HG2 0.01 -0.05 0.09 -0.04 2.34 2.35 1pu1A29 GLU 62 HG3 0.01 0.04 -0.09 -0.04 2.34 2.26 1pu1A29 LEU 63 H 0.01 -0.00 -0.88 -0.55 8.37 6.96 1pu1A29 LEU 63 HA 0.01 0.18 0.74 -0.75 4.35 4.53 1pu1A29 LEU 63 HB2 0.01 -0.03 -0.04 -0.04 1.64 1.54 1pu1A29 LEU 63 HB3 0.00 0.02 0.10 -0.04 1.64 1.73 1pu1A29 LEU 63 HG 0.01 -0.12 -0.33 -0.04 1.64 1.15 1pu1A29 LEU 63 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 1pu1A29 LEU 63 HD23 0.00 0.05 -0.02 -0.04 0.89 0.89 1pu1A29 SER 64 H 0.01 0.41 0.08 -0.55 8.46 8.41 1pu1A29 SER 64 HA 0.01 0.17 0.81 -0.75 4.49 4.72 1pu1A29 SER 64 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1pu1A29 SER 64 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 1pu1A29 ASP 65 H 0.00 0.20 0.01 -0.55 8.40 8.07 1pu1A29 ASP 65 HA 0.01 0.08 0.70 -0.75 4.63 4.66 1pu1A29 ASP 65 HB2 0.00 0.11 -0.27 -0.04 2.71 2.51 1pu1A29 ASP 65 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 1pu1A29 ALA 66 H 0.00 0.18 0.10 -0.55 8.40 8.15 1pu1A29 ALA 66 HA 0.00 0.20 0.79 -0.75 4.34 4.58 1pu1A29 ALA 66 HB3 0.01 -0.00 0.00 -0.04 1.41 1.37 1pu1A29 ASP 67 H 0.01 0.15 0.15 -0.55 8.40 8.16 1pu1A29 ASP 67 HA 0.01 0.20 0.19 -0.75 4.63 4.27 1pu1A29 ASP 67 HB2 0.02 -0.10 0.12 -0.04 2.71 2.72 1pu1A29 ASP 67 HB3 0.02 0.07 -0.00 -0.04 2.70 2.74 1pu1A29 PRO 68 HA 0.00 0.07 0.31 -0.51 4.44 4.31 1pu1A29 PRO 68 HB2 0.00 0.03 0.23 -0.04 2.28 2.50 1pu1A29 PRO 68 HB3 0.00 0.07 0.15 -0.04 2.02 2.20 1pu1A29 PRO 68 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 1pu1A29 PRO 68 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 1pu1A29 PRO 68 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1pu1A29 PRO 68 HD3 0.01 0.24 0.25 -0.04 3.65 4.11 1pu1A29 GLY 69 H 0.01 0.49 0.49 -0.55 8.43 8.88 1pu1A29 GLY 69 HA2 0.00 0.03 0.45 -0.51 4.01 3.98 1pu1A29 GLY 69 HA3 0.01 0.14 0.31 -0.51 4.01 3.96 1pu1A29 ILE 70 H 0.03 0.40 0.25 -0.55 8.25 8.38 1pu1A29 ILE 70 HA 0.11 0.09 0.31 -0.75 4.18 3.94 1pu1A29 ILE 70 HB 0.03 0.03 0.18 -0.04 1.89 2.10 1pu1A29 ILE 70 HG12 0.09 0.07 0.06 -0.04 1.49 1.66 1pu1A29 ILE 70 HG13 0.05 -0.04 0.12 -0.04 1.21 1.29 1pu1A29 ILE 70 HG23 0.08 0.02 -0.13 -0.04 0.93 0.86 1pu1A29 ILE 70 HD13 0.02 0.02 0.07 -0.04 0.88 0.94 1pu1A29 VAL 71 H 0.00 0.07 -0.29 -0.55 8.24 7.48 1pu1A29 VAL 71 HA -0.02 0.10 0.45 -0.75 4.13 3.91 1pu1A29 VAL 71 HB -0.02 -0.08 0.09 -0.04 2.12 2.07 1pu1A29 VAL 71 HG13 -0.05 0.00 -0.12 -0.04 0.97 0.77 1pu1A29 VAL 71 HG23 -0.04 0.01 0.03 -0.04 0.95 0.90 1pu1A29 ASP 72 H -0.02 0.11 -0.07 -0.55 8.40 7.88 1pu1A29 ASP 72 HA -0.03 0.02 0.39 -0.75 4.63 4.27 1pu1A29 ASP 72 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.80 1pu1A29 ASP 72 HB3 -0.01 0.13 0.19 -0.04 2.70 2.97 1pu1A29 GLU 73 H -0.03 0.63 -0.15 -0.55 8.60 8.51 1pu1A29 GLU 73 HA -0.14 0.01 0.32 -0.75 4.29 3.73 1pu1A29 GLU 73 HB2 0.10 0.12 0.04 -0.04 2.09 2.31 1pu1A29 GLU 73 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.92 1pu1A29 GLU 73 HG2 0.05 -0.00 -0.05 -0.04 2.34 2.29 1pu1A29 GLU 73 HG3 0.04 0.04 -0.22 -0.04 2.34 2.16 1pu1A29 ALA 74 H -0.17 0.42 -0.33 -0.55 8.40 7.77 1pu1A29 ALA 74 HA -1.07 0.06 0.44 -0.75 4.34 3.01 1pu1A29 ALA 74 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1pu1A29 VAL 75 H -0.17 0.46 -0.09 -0.55 8.24 7.89 1pu1A29 VAL 75 HA -0.28 0.04 0.46 -0.75 4.13 3.59 1pu1A29 VAL 75 HB -0.03 0.05 0.11 -0.04 2.12 2.21 1pu1A29 VAL 75 HG13 -0.36 0.00 -0.05 -0.04 0.97 0.52 1pu1A29 VAL 75 HG23 -0.09 0.04 -0.05 -0.04 0.95 0.81 1pu1A29 ASP 76 H -0.07 0.76 0.05 -0.55 8.40 8.59 1pu1A29 ASP 76 HA 0.21 -0.02 0.43 -0.75 4.63 4.50 1pu1A29 ASP 76 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1pu1A29 ASP 76 HB3 -0.09 0.06 0.13 -0.04 2.70 2.76 1pu1A29 ALA 77 H -0.34 0.59 -0.26 -0.55 8.40 7.84 1pu1A29 ALA 77 HA -0.10 -0.00 0.49 -0.75 4.34 3.97 1pu1A29 ALA 77 HB3 -0.48 0.04 0.10 -0.04 1.41 1.03 1pu1A29 ALA 78 H -0.26 0.52 -0.16 -0.55 8.40 7.95 1pu1A29 ALA 78 HA -0.19 0.01 0.46 -0.75 4.34 3.86 1pu1A29 ALA 78 HB3 -0.30 0.02 0.13 -0.04 1.41 1.21 1pu1A29 TYR 79 H -0.15 0.71 -0.06 -0.55 8.29 8.24 1pu1A29 TYR 79 HA -0.02 -0.02 0.39 -0.75 4.56 4.15 1pu1A29 TYR 79 HB2 -0.05 0.10 0.19 -0.04 3.06 3.27 1pu1A29 TYR 79 HB3 -0.02 -0.04 0.05 -0.04 2.98 2.92 1pu1A29 TYR 79 HD2 -0.04 -0.04 -0.16 -0.04 7.15 6.87 1pu1A29 TYR 79 HE2 -0.04 -0.02 -0.06 -0.04 6.85 6.70 1pu1A29 ARG 80 H 0.07 0.67 -0.06 -0.55 8.46 8.60 1pu1A29 ARG 80 HA 0.08 -0.02 0.53 -0.75 4.34 4.18 1pu1A29 ARG 80 HB2 0.03 0.11 0.13 -0.04 1.90 2.13 1pu1A29 ARG 80 HB3 0.05 -0.04 0.07 -0.04 1.80 1.84 1pu1A29 ARG 80 HG2 0.04 -0.06 0.01 -0.04 1.67 1.62 1pu1A29 ARG 80 HG3 0.04 0.13 0.06 -0.04 1.67 1.86 1pu1A29 ARG 80 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1pu1A29 ARG 80 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 1pu1A29 SER 81 H 0.03 0.61 -0.21 -0.55 8.46 8.34 1pu1A29 SER 81 HA 0.15 0.03 0.55 -0.75 4.49 4.46 1pu1A29 SER 81 HB2 0.12 -0.06 0.06 -0.04 3.95 4.03 1pu1A29 SER 81 HB3 -0.02 0.13 0.12 -0.04 3.93 4.11 1pu1A29 LEU 82 H 0.09 0.60 -0.11 -0.55 8.37 8.41 1pu1A29 LEU 82 HA 0.13 0.00 0.37 -0.75 4.35 4.10 1pu1A29 LEU 82 HB2 0.05 0.08 0.10 -0.04 1.64 1.83 1pu1A29 LEU 82 HB3 0.11 0.12 0.18 -0.04 1.64 2.02 1pu1A29 LEU 82 HG 0.07 -0.03 -0.08 -0.04 1.64 1.56 1pu1A29 LEU 82 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.80 1pu1A29 LEU 82 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.86 1pu1A29 GLU 83 H 0.12 0.65 0.01 -0.55 8.60 8.83 1pu1A29 GLU 83 HA 0.09 -0.03 0.41 -0.75 4.29 4.02 1pu1A29 GLU 83 HB2 0.07 0.03 0.13 -0.04 2.09 2.28 1pu1A29 GLU 83 HB3 0.08 0.10 0.21 -0.04 1.99 2.34 1pu1A29 GLU 83 HG2 0.06 0.02 -0.13 -0.04 2.34 2.25 1pu1A29 GLU 83 HG3 0.05 -0.05 0.04 -0.04 2.34 2.34 1pu1A29 SER 84 H 0.13 0.56 -0.28 -0.55 8.46 8.33 1pu1A29 SER 84 HA 0.10 0.00 0.40 -0.75 4.49 4.24 1pu1A29 SER 84 HB2 0.17 0.10 0.10 -0.04 3.95 4.28 1pu1A29 SER 84 HB3 0.11 -0.07 0.05 -0.04 3.93 3.98 1pu1A29 PHE 85 H 0.28 0.43 -0.26 -0.55 8.34 8.25 1pu1A29 PHE 85 HA 0.08 0.08 0.47 -0.75 4.62 4.50 1pu1A29 PHE 85 HB2 0.01 0.13 0.07 -0.04 3.15 3.32 1pu1A29 PHE 85 HB3 -0.02 0.03 0.19 -0.04 3.06 3.22 1pu1A29 PHE 85 HD2 -0.43 0.01 -0.14 -0.04 7.28 6.68 1pu1A29 PHE 85 HE2 -0.97 -0.02 -0.06 -0.04 7.38 6.28 1pu1A29 PHE 85 HZ -1.03 -0.02 -0.05 -0.04 7.32 6.18 1pu1A29 LEU 86 H 0.25 0.69 0.04 -0.55 8.37 8.80 1pu1A29 LEU 86 HA 0.22 -0.01 0.47 -0.75 4.35 4.28 1pu1A29 LEU 86 HB2 0.13 0.15 0.14 -0.04 1.64 2.02 1pu1A29 LEU 86 HB3 0.12 -0.09 0.10 -0.04 1.64 1.73 1pu1A29 LEU 86 HG 0.11 -0.00 0.00 -0.04 1.64 1.71 1pu1A29 LEU 86 HD13 0.20 -0.02 -0.07 -0.04 0.93 1.00 1pu1A29 LEU 86 HD23 0.15 0.00 -0.01 -0.04 0.89 0.99 1pu1A29 ASP 87 H 0.11 0.41 -0.34 -0.55 8.40 8.03 1pu1A29 ASP 87 HA 0.04 -0.07 0.44 -0.75 4.63 4.28 1pu1A29 ASP 87 HB2 0.06 0.10 0.14 -0.04 2.71 2.97 1pu1A29 ASP 87 HB3 0.06 0.24 0.02 -0.04 2.70 2.98 1pu1A29 GLY 88 H 0.06 0.33 -0.81 -0.55 8.43 7.46 1pu1A29 GLY 88 HA2 -0.09 0.08 0.46 -0.51 4.01 3.95 1pu1A29 GLY 88 HA3 -0.10 0.06 0.38 -0.51 4.01 3.84 1pu1A29 PHE 89 H 0.07 0.28 0.10 -0.55 8.34 8.24 1pu1A29 PHE 89 HA -0.13 0.06 0.77 -0.75 4.62 4.56 1pu1A29 PHE 89 HB2 -0.13 0.05 -0.06 -0.04 3.15 2.97 1pu1A29 PHE 89 HB3 -0.02 -0.06 -0.04 -0.04 3.06 2.90 1pu1A29 PHE 89 HD2 -0.53 0.07 -0.15 -0.04 7.28 6.63 1pu1A29 PHE 89 HE2 -0.54 0.01 -0.02 -0.04 7.38 6.79 1pu1A29 PHE 89 HZ -0.22 -0.02 -0.01 -0.04 7.32 7.04 1pu1A29 ARG 90 H 0.09 0.43 0.35 -0.55 8.46 8.78 1pu1A29 ARG 90 HA 0.06 0.15 0.84 -0.75 4.34 4.63 1pu1A29 ARG 90 HB2 0.08 0.02 0.14 -0.04 1.90 2.10 1pu1A29 ARG 90 HB3 0.05 0.02 -0.06 -0.04 1.80 1.78 1pu1A29 ARG 90 HG2 0.08 0.02 0.01 -0.04 1.67 1.74 1pu1A29 ARG 90 HG3 0.12 -0.03 -0.15 -0.04 1.67 1.57 1pu1A29 ARG 90 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 1pu1A29 ARG 90 HD3 0.09 -0.02 -0.00 -0.04 3.22 3.25 1pu1A29 GLU 91 H 0.03 0.13 0.11 -0.55 8.60 8.33 1pu1A29 GLU 91 HA 0.00 0.18 0.49 -0.75 4.29 4.21 1pu1A29 GLU 91 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1pu1A29 GLU 91 HB3 0.02 0.07 -0.12 -0.04 1.99 1.92 1pu1A29 GLU 91 HG2 0.03 0.02 -0.02 -0.04 2.34 2.34 1pu1A29 GLU 91 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33