============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 14 1.000 292.485 9.599 -0.992 -99.200 -91.000 HIS 15 0.900 296.507 10.246 -10.432 -99.200 -91.000 TYR 17 0.840 286.535 13.063 -7.718 -99.200 -91.000 HIS 25 0.900 299.355 16.063 -4.112 -99.200 -91.000 HIS 42 0.900 277.030 1.059 -4.261 -99.200 -91.000 PHE 43 1.000 271.356 0.104 -7.669 -99.200 -91.000 PHE 70 1.000 296.091 4.607 3.319 -99.200 -91.000 PHE 73 1.000 288.444 9.306 0.637 -99.200 -91.000 PHE 76 1.000 283.970 8.521 8.005 -99.200 -91.000 HIS 85 0.900 272.936 -8.216 10.725 -99.200 -91.000 PHE 87 1.000 283.131 -8.324 5.563 -99.200 -91.000 PHE 88 1.000 277.255 -12.798 9.683 -99.200 -91.000 HIS 90 0.900 278.285 -7.808 -1.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pruA9 SER 1 HA -0.00 -0.07 0.16 -0.75 4.49 3.82 2pruA9 SER 1 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 2pruA9 SER 1 HB3 -0.01 -0.06 0.15 -0.04 3.93 3.98 2pruA9 GLU 2 H -0.00 0.26 0.15 -0.55 8.60 8.46 2pruA9 GLU 2 HA 0.00 0.16 0.46 -0.75 4.29 4.16 2pruA9 GLU 2 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 2pruA9 GLU 2 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 2pruA9 GLU 2 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2pruA9 GLU 2 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2pruA9 LEU 3 H 0.00 0.11 0.01 -0.55 8.37 7.94 2pruA9 LEU 3 HA 0.01 0.12 0.41 -0.75 4.35 4.14 2pruA9 LEU 3 HB2 -0.00 0.04 0.10 -0.04 1.64 1.74 2pruA9 LEU 3 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.63 2pruA9 LEU 3 HG -0.00 0.04 -0.01 -0.04 1.64 1.64 2pruA9 LEU 3 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.74 2pruA9 LEU 3 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2pruA9 GLU 4 H -0.00 0.01 -0.44 -0.55 8.60 7.63 2pruA9 GLU 4 HA -0.01 0.05 0.34 -0.75 4.29 3.92 2pruA9 GLU 4 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.04 2pruA9 GLU 4 HB3 -0.01 0.33 0.14 -0.04 1.99 2.41 2pruA9 GLU 4 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.29 2pruA9 GLU 4 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 2pruA9 LYS 5 H -0.00 0.56 -0.14 -0.55 8.42 8.29 2pruA9 LYS 5 HA -0.01 0.01 0.33 -0.75 4.32 3.90 2pruA9 LYS 5 HB2 0.00 0.12 0.18 -0.04 1.87 2.13 2pruA9 LYS 5 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 2pruA9 LYS 5 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 2pruA9 LYS 5 HG3 -0.00 0.21 0.14 -0.04 1.46 1.76 2pruA9 LYS 5 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2pruA9 LYS 5 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2pruA9 LYS 5 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2pruA9 LYS 5 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2pruA9 ALA 6 H 0.01 0.47 -0.32 -0.55 8.40 8.01 2pruA9 ALA 6 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2pruA9 ALA 6 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 2pruA9 MET 7 H -0.00 0.60 -0.09 -0.55 8.47 8.42 2pruA9 MET 7 HA -0.01 -0.01 0.43 -0.75 4.52 4.19 2pruA9 MET 7 HB2 -0.03 0.01 0.13 -0.04 2.15 2.22 2pruA9 MET 7 HB3 -0.03 0.15 0.18 -0.04 2.03 2.29 2pruA9 MET 7 HG2 -0.07 -0.04 -0.21 -0.04 2.63 2.27 2pruA9 MET 7 HG3 -0.11 -0.05 0.03 -0.04 2.56 2.40 2pruA9 MET 7 HE3 -0.04 0.02 -0.02 -0.04 2.10 2.02 2pruA9 VAL 8 H -0.01 0.51 -0.18 -0.55 8.24 8.00 2pruA9 VAL 8 HA -0.02 -0.02 0.36 -0.75 4.13 3.70 2pruA9 VAL 8 HB -0.02 0.15 0.16 -0.04 2.12 2.38 2pruA9 VAL 8 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.82 2pruA9 VAL 8 HG23 -0.02 0.09 0.02 -0.04 0.95 1.00 2pruA9 ALA 9 H -0.00 0.66 -0.13 -0.55 8.40 8.38 2pruA9 ALA 9 HA -0.01 -0.00 0.31 -0.75 4.34 3.89 2pruA9 ALA 9 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 2pruA9 LEU 10 H 0.01 0.48 -0.27 -0.55 8.37 8.04 2pruA9 LEU 10 HA -0.04 0.06 0.50 -0.75 4.35 4.11 2pruA9 LEU 10 HB2 0.04 0.13 0.21 -0.04 1.64 1.97 2pruA9 LEU 10 HB3 0.07 -0.11 0.05 -0.04 1.64 1.61 2pruA9 LEU 10 HG 0.04 0.19 0.06 -0.04 1.64 1.89 2pruA9 LEU 10 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.93 2pruA9 LEU 10 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.89 2pruA9 ILE 11 H 0.01 0.67 0.04 -0.55 8.25 8.43 2pruA9 ILE 11 HA 0.32 0.05 0.59 -0.75 4.18 4.38 2pruA9 ILE 11 HB 0.06 -0.03 0.10 -0.04 1.89 1.98 2pruA9 ILE 11 HG12 -0.01 0.24 0.18 -0.04 1.49 1.87 2pruA9 ILE 11 HG13 0.01 0.04 0.03 -0.04 1.21 1.26 2pruA9 ILE 11 HG23 -0.05 0.01 0.04 -0.04 0.93 0.89 2pruA9 ILE 11 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 2pruA9 ASP 12 H 0.01 0.75 -0.05 -0.55 8.40 8.56 2pruA9 ASP 12 HA 0.07 0.01 0.40 -0.75 4.63 4.36 2pruA9 ASP 12 HB2 -0.06 -0.01 0.08 -0.04 2.71 2.67 2pruA9 ASP 12 HB3 -0.02 0.09 0.06 -0.04 2.70 2.79 2pruA9 VAL 13 H -0.03 0.35 -0.44 -0.55 8.24 7.58 2pruA9 VAL 13 HA 0.14 0.06 0.57 -0.75 4.13 4.15 2pruA9 VAL 13 HB -0.01 0.18 0.15 -0.04 2.12 2.40 2pruA9 VAL 13 HG13 -0.35 0.09 0.00 -0.04 0.97 0.67 2pruA9 VAL 13 HG23 0.08 -0.02 0.02 -0.04 0.95 0.99 2pruA9 PHE 14 H -0.11 0.29 -0.32 -0.55 8.34 7.64 2pruA9 PHE 14 HA 0.03 0.03 0.37 -0.75 4.62 4.29 2pruA9 PHE 14 HB2 -0.06 0.20 0.15 -0.04 3.15 3.41 2pruA9 PHE 14 HB3 -0.09 0.01 -0.03 -0.04 3.06 2.91 2pruA9 PHE 14 HD2 -0.13 0.01 -0.01 -0.04 7.28 7.12 2pruA9 PHE 14 HE2 -0.39 -0.06 -0.07 -0.04 7.38 6.83 2pruA9 PHE 14 HZ -0.96 -0.10 -0.42 -0.04 7.32 5.79 2pruA9 HIS 15 H 0.23 0.38 -0.15 -0.55 8.41 8.33 2pruA9 HIS 15 HA 0.01 0.02 0.37 -0.75 4.63 4.28 2pruA9 HIS 15 HB2 0.03 0.00 0.11 -0.04 3.26 3.37 2pruA9 HIS 15 HB3 0.02 0.18 0.23 -0.04 3.20 3.59 2pruA9 HIS 15 HD2 -0.01 0.04 -0.26 -0.04 6.97 6.70 2pruA9 HIS 15 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 2pruA9 GLN 16 H 0.18 0.68 -0.09 -0.55 8.47 8.70 2pruA9 GLN 16 HA 0.02 -0.01 0.41 -0.75 4.36 4.03 2pruA9 GLN 16 HB2 0.03 0.06 0.18 -0.04 2.15 2.38 2pruA9 GLN 16 HB3 -0.33 -0.05 0.03 -0.04 2.02 1.62 2pruA9 GLN 16 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.33 2pruA9 GLN 16 HG3 0.06 0.34 0.13 -0.04 2.39 2.88 2pruA9 GLN 16 HE21 0.02 -0.02 -0.13 -0.04 6.97 6.80 2pruA9 GLN 16 HE22 0.04 -0.02 -0.05 -0.04 7.69 7.62 2pruA9 TYR 17 H 0.24 0.52 -0.17 -0.55 8.29 8.32 2pruA9 TYR 17 HA 0.03 0.08 0.34 -0.75 4.56 4.26 2pruA9 TYR 17 HB2 0.06 0.11 0.06 -0.04 3.06 3.26 2pruA9 TYR 17 HB3 0.05 -0.11 0.13 -0.04 2.98 3.01 2pruA9 TYR 17 HD2 0.02 0.16 0.06 -0.04 7.15 7.35 2pruA9 TYR 17 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 2pruA9 SER 18 H 0.06 0.26 -0.82 -0.55 8.46 7.41 2pruA9 SER 18 HA 0.05 0.07 0.19 -0.75 4.49 4.05 2pruA9 SER 18 HB2 -0.11 -0.13 -0.00 -0.04 3.95 3.66 2pruA9 SER 18 HB3 -0.10 0.15 0.14 -0.04 3.93 4.07 2pruA9 GLY 19 H 0.07 0.54 0.13 -0.55 8.43 8.63 2pruA9 GLY 19 HA2 0.06 0.15 0.86 -0.51 4.01 4.57 2pruA9 GLY 19 HA3 0.07 -0.10 0.41 -0.51 4.01 3.88 2pruA9 ARG 20 H 0.08 0.42 0.07 -0.55 8.46 8.48 2pruA9 ARG 20 HA 0.24 0.08 0.16 -0.75 4.34 4.07 2pruA9 ARG 20 HB2 0.04 0.02 0.04 -0.04 1.90 1.96 2pruA9 ARG 20 HB3 0.15 0.12 0.08 -0.04 1.80 2.10 2pruA9 ARG 20 HG2 0.03 0.06 0.05 -0.04 1.67 1.78 2pruA9 ARG 20 HG3 0.05 -0.05 0.14 -0.04 1.67 1.77 2pruA9 ARG 20 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 2pruA9 ARG 20 HD3 0.03 -0.12 -0.09 -0.04 3.22 3.00 2pruA9 GLU 21 H 0.05 -0.01 -0.28 -0.55 8.60 7.81 2pruA9 GLU 21 HA 0.03 0.35 1.18 -0.75 4.29 5.10 2pruA9 GLU 21 HB2 0.02 -0.07 0.13 -0.04 2.09 2.14 2pruA9 GLU 21 HB3 0.02 0.06 0.02 -0.04 1.99 2.04 2pruA9 GLU 21 HG2 0.01 -0.03 -0.20 -0.04 2.34 2.08 2pruA9 GLU 21 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2pruA9 GLY 22 H 0.03 0.09 0.08 -0.55 8.43 8.09 2pruA9 GLY 22 HA2 0.02 0.12 0.29 -0.51 4.01 3.93 2pruA9 GLY 22 HA3 0.03 0.05 0.34 -0.51 4.01 3.91 2pruA9 ASP 23 H 0.05 0.09 -0.31 -0.55 8.40 7.68 2pruA9 ASP 23 HA 0.04 0.19 0.76 -0.75 4.63 4.87 2pruA9 ASP 23 HB2 0.07 0.12 0.12 -0.04 2.71 2.98 2pruA9 ASP 23 HB3 0.07 -0.12 -0.24 -0.04 2.70 2.37 2pruA9 LYS 24 H 0.04 0.44 -0.47 -0.55 8.42 7.88 2pruA9 LYS 24 HA 0.04 0.13 0.27 -0.75 4.32 4.00 2pruA9 LYS 24 HB2 0.02 0.05 -0.22 -0.04 1.87 1.68 2pruA9 LYS 24 HB3 0.02 0.08 -0.05 -0.04 1.79 1.80 2pruA9 LYS 24 HG2 0.02 -0.02 0.15 -0.04 1.46 1.57 2pruA9 LYS 24 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 2pruA9 LYS 24 HD2 0.01 0.01 -0.08 -0.04 1.69 1.58 2pruA9 LYS 24 HD3 0.00 -0.06 -0.07 -0.04 1.68 1.51 2pruA9 LYS 24 HE2 0.00 -0.00 0.00 -0.04 2.99 2.96 2pruA9 LYS 24 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 2pruA9 HIS 25 H 0.09 0.37 -0.50 -0.55 8.41 7.83 2pruA9 HIS 25 HA 0.01 -0.09 -0.23 -0.75 4.63 3.56 2pruA9 HIS 25 HB2 -0.01 0.07 -0.10 -0.04 3.26 3.18 2pruA9 HIS 25 HB3 -0.02 0.14 0.18 -0.04 3.20 3.46 2pruA9 HIS 25 HD2 -0.02 -0.07 -0.01 -0.04 6.97 6.82 2pruA9 HIS 25 HE1 -0.03 -0.03 -0.00 -0.04 7.75 7.64 2pruA9 LYS 26 H 0.01 0.25 -0.89 -0.55 8.42 7.24 2pruA9 LYS 26 HA -0.18 0.17 0.72 -0.75 4.32 4.28 2pruA9 LYS 26 HB2 -0.06 0.12 0.09 -0.04 1.87 1.98 2pruA9 LYS 26 HB3 -0.29 -0.06 0.22 -0.04 1.79 1.63 2pruA9 LYS 26 HG2 -0.23 -0.02 -0.06 -0.04 1.46 1.11 2pruA9 LYS 26 HG3 -0.07 0.16 -0.14 -0.04 1.46 1.37 2pruA9 LYS 26 HD2 -0.08 -0.01 -0.01 -0.04 1.69 1.55 2pruA9 LYS 26 HD3 -0.07 -0.00 -0.01 -0.04 1.68 1.55 2pruA9 LYS 26 HE2 -0.23 0.24 0.08 -0.04 2.99 3.04 2pruA9 LYS 26 HE3 -0.31 -0.04 0.06 -0.04 2.99 2.66 2pruA9 LEU 27 H 0.05 0.28 0.18 -0.55 8.37 8.33 2pruA9 LEU 27 HA 0.15 0.09 0.65 -0.75 4.35 4.48 2pruA9 LEU 27 HB2 0.58 -0.05 0.03 -0.04 1.64 2.16 2pruA9 LEU 27 HB3 0.33 0.00 -0.06 -0.04 1.64 1.87 2pruA9 LEU 27 HG 0.34 0.06 -0.38 -0.04 1.64 1.62 2pruA9 LEU 27 HD13 0.16 0.00 -0.16 -0.04 0.93 0.88 2pruA9 LEU 27 HD23 0.17 0.03 0.05 -0.04 0.89 1.10 2pruA9 LYS 28 H 0.09 0.15 0.12 -0.55 8.42 8.22 2pruA9 LYS 28 HA 0.07 -0.04 0.59 -0.75 4.32 4.18 2pruA9 LYS 28 HB2 0.03 0.08 -0.09 -0.04 1.87 1.84 2pruA9 LYS 28 HB3 0.04 0.34 0.10 -0.04 1.79 2.23 2pruA9 LYS 28 HG2 0.04 -0.12 0.09 -0.04 1.46 1.43 2pruA9 LYS 28 HG3 0.01 -0.15 -0.08 -0.04 1.46 1.20 2pruA9 LYS 28 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 2pruA9 LYS 28 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 2pruA9 LYS 28 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 2pruA9 LYS 28 HE3 0.02 0.15 0.10 -0.04 2.99 3.23 2pruA9 LYS 29 H 0.03 0.40 -0.22 -0.55 8.42 8.08 2pruA9 LYS 29 HA -0.04 0.02 0.24 -0.75 4.32 3.79 2pruA9 LYS 29 HB2 0.02 0.10 0.21 -0.04 1.87 2.15 2pruA9 LYS 29 HB3 -0.01 0.08 0.18 -0.04 1.79 2.00 2pruA9 LYS 29 HG2 -0.10 0.25 0.06 -0.04 1.46 1.63 2pruA9 LYS 29 HG3 -0.24 -0.09 0.10 -0.04 1.46 1.19 2pruA9 LYS 29 HD2 0.03 0.01 0.05 -0.04 1.69 1.74 2pruA9 LYS 29 HD3 0.05 -0.10 0.09 -0.04 1.68 1.68 2pruA9 LYS 29 HE2 0.03 0.11 0.15 -0.04 2.99 3.23 2pruA9 LYS 29 HE3 0.02 0.01 0.08 -0.04 2.99 3.05 2pruA9 SER 30 H -0.02 0.19 -0.22 -0.55 8.46 7.86 2pruA9 SER 30 HA -0.07 0.14 0.38 -0.75 4.49 4.19 2pruA9 SER 30 HB2 -0.01 -0.01 0.01 -0.04 3.95 3.90 2pruA9 SER 30 HB3 -0.03 0.05 0.07 -0.04 3.93 3.98 2pruA9 GLU 31 H -0.01 0.26 -0.43 -0.55 8.60 7.87 2pruA9 GLU 31 HA -0.04 0.10 0.47 -0.75 4.29 4.07 2pruA9 GLU 31 HB2 0.04 0.12 0.06 -0.04 2.09 2.27 2pruA9 GLU 31 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 2pruA9 GLU 31 HG2 0.01 -0.07 -0.03 -0.04 2.34 2.21 2pruA9 GLU 31 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 2pruA9 LEU 32 H -0.09 0.27 -0.43 -0.55 8.37 7.58 2pruA9 LEU 32 HA -0.31 0.03 0.37 -0.75 4.35 3.69 2pruA9 LEU 32 HB2 -0.24 -0.01 -0.02 -0.04 1.64 1.32 2pruA9 LEU 32 HB3 -0.33 0.31 0.10 -0.04 1.64 1.69 2pruA9 LEU 32 HG -0.56 -0.05 -0.10 -0.04 1.64 0.89 2pruA9 LEU 32 HD13 -0.55 -0.00 -0.19 -0.04 0.93 0.15 2pruA9 LEU 32 HD23 -1.37 -0.02 -0.01 -0.04 0.89 -0.55 2pruA9 LYS 33 H -0.16 0.34 -0.51 -0.55 8.42 7.52 2pruA9 LYS 33 HA -0.16 0.03 0.38 -0.75 4.32 3.81 2pruA9 LYS 33 HB2 -0.11 0.04 0.09 -0.04 1.87 1.84 2pruA9 LYS 33 HB3 -0.09 0.15 0.15 -0.04 1.79 1.97 2pruA9 LYS 33 HG2 -0.08 -0.06 -0.11 -0.04 1.46 1.17 2pruA9 LYS 33 HG3 -0.07 0.01 0.01 -0.04 1.46 1.37 2pruA9 LYS 33 HD2 -0.06 -0.02 -0.18 -0.04 1.69 1.38 2pruA9 LYS 33 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.51 2pruA9 LYS 33 HE2 -0.05 0.16 0.06 -0.04 2.99 3.11 2pruA9 LYS 33 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2pruA9 GLU 34 H -0.10 0.23 -0.17 -0.55 8.60 8.02 2pruA9 GLU 34 HA -0.07 0.05 0.43 -0.75 4.29 3.95 2pruA9 GLU 34 HB2 -0.07 0.12 0.13 -0.04 2.09 2.23 2pruA9 GLU 34 HB3 -0.05 0.00 0.03 -0.04 1.99 1.93 2pruA9 GLU 34 HG2 -0.05 -0.02 0.05 -0.04 2.34 2.28 2pruA9 GLU 34 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 2pruA9 LEU 35 H -0.16 0.51 -0.28 -0.55 8.37 7.90 2pruA9 LEU 35 HA -0.26 0.03 0.39 -0.75 4.35 3.76 2pruA9 LEU 35 HB2 -0.21 0.11 0.04 -0.04 1.64 1.53 2pruA9 LEU 35 HB3 -0.35 0.10 0.18 -0.04 1.64 1.54 2pruA9 LEU 35 HG -0.20 -0.04 -0.08 -0.04 1.64 1.28 2pruA9 LEU 35 HD13 -0.21 -0.02 -0.19 -0.04 0.93 0.47 2pruA9 LEU 35 HD23 -0.32 0.00 -0.03 -0.04 0.89 0.50 2pruA9 ILE 36 H -0.21 0.81 -0.07 -0.55 8.25 8.23 2pruA9 ILE 36 HA -0.12 -0.00 0.34 -0.75 4.18 3.64 2pruA9 ILE 36 HB -0.08 -0.06 -0.02 -0.04 1.89 1.69 2pruA9 ILE 36 HG12 -0.18 0.29 0.27 -0.04 1.49 1.83 2pruA9 ILE 36 HG13 -0.11 0.04 0.05 -0.04 1.21 1.16 2pruA9 ILE 36 HG23 -0.18 0.01 -0.04 -0.04 0.93 0.67 2pruA9 ILE 36 HD13 -0.13 -0.04 -0.07 -0.04 0.88 0.60 2pruA9 ASN 37 H -0.10 0.55 -0.19 -0.55 8.53 8.24 2pruA9 ASN 37 HA -0.06 -0.04 0.35 -0.75 4.76 4.27 2pruA9 ASN 37 HB2 -0.06 0.08 0.15 -0.04 2.88 3.00 2pruA9 ASN 37 HB3 -0.05 -0.03 0.01 -0.04 2.79 2.68 2pruA9 ASN 37 HD21 -0.05 -0.05 -0.12 -0.04 7.03 6.77 2pruA9 ASN 37 HD22 -0.05 -0.06 -0.10 -0.04 7.74 7.48 2pruA9 ASN 38 H -0.08 0.34 -0.35 -0.55 8.53 7.89 2pruA9 ASN 38 HA -0.03 0.21 1.02 -0.75 4.76 5.21 2pruA9 ASN 38 HB2 -0.02 -0.04 -0.01 -0.04 2.88 2.76 2pruA9 ASN 38 HB3 -0.05 0.04 0.15 -0.04 2.79 2.89 2pruA9 ASN 38 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 2pruA9 ASN 38 HD22 0.06 -0.03 -0.05 -0.04 7.74 7.68 2pruA9 GLU 39 H -0.09 0.49 0.22 -0.55 8.60 8.68 2pruA9 GLU 39 HA -0.01 0.05 0.16 -0.75 4.29 3.74 2pruA9 GLU 39 HB2 -0.15 -0.06 0.16 -0.04 2.09 1.99 2pruA9 GLU 39 HB3 -0.12 0.06 0.06 -0.04 1.99 1.95 2pruA9 GLU 39 HG2 -0.06 -0.05 0.01 -0.04 2.34 2.20 2pruA9 GLU 39 HG3 -0.01 0.00 0.02 -0.04 2.34 2.32 2pruA9 LEU 40 H -0.04 0.15 -0.28 -0.55 8.37 7.65 2pruA9 LEU 40 HA 0.04 0.10 0.74 -0.75 4.35 4.48 2pruA9 LEU 40 HB2 -0.05 -0.10 0.01 -0.04 1.64 1.46 2pruA9 LEU 40 HB3 -0.03 0.27 0.20 -0.04 1.64 2.04 2pruA9 LEU 40 HG 0.04 -0.03 -0.00 -0.04 1.64 1.60 2pruA9 LEU 40 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.81 2pruA9 LEU 40 HD23 0.05 -0.00 -0.24 -0.04 0.89 0.66 2pruA9 SER 41 H -0.01 0.35 -0.09 -0.55 8.46 8.16 2pruA9 SER 41 HA -0.02 -0.16 0.20 -0.75 4.49 3.76 2pruA9 SER 41 HB2 -0.04 0.05 0.09 -0.04 3.95 4.00 2pruA9 SER 41 HB3 -0.03 0.14 0.06 -0.04 3.93 4.06 2pruA9 HIS 42 H -0.13 0.08 -0.05 -0.55 8.41 7.76 2pruA9 HIS 42 HA -0.26 -0.03 0.39 -0.75 4.63 3.97 2pruA9 HIS 42 HB2 0.03 -0.07 0.08 -0.04 3.26 3.26 2pruA9 HIS 42 HB3 -0.03 0.29 0.01 -0.04 3.20 3.43 2pruA9 HIS 42 HD2 0.25 -0.03 -0.08 -0.04 6.97 7.06 2pruA9 HIS 42 HE1 0.01 -0.08 -0.03 -0.04 7.75 7.61 2pruA9 PHE 43 H -0.50 0.13 0.08 -0.55 8.34 7.51 2pruA9 PHE 43 HA -0.02 0.01 0.40 -0.75 4.62 4.26 2pruA9 PHE 43 HB2 -0.01 0.09 -0.05 -0.04 3.15 3.14 2pruA9 PHE 43 HB3 -0.01 0.02 0.09 -0.04 3.06 3.12 2pruA9 PHE 43 HD2 0.10 0.03 -0.06 -0.04 7.28 7.31 2pruA9 PHE 43 HE2 0.05 0.02 0.01 -0.04 7.38 7.41 2pruA9 PHE 43 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 2pruA9 LEU 44 H -0.03 0.06 0.04 -0.55 8.37 7.89 2pruA9 LEU 44 HA -0.05 0.24 0.95 -0.75 4.35 4.75 2pruA9 LEU 44 HB2 -0.05 0.04 0.00 -0.04 1.64 1.58 2pruA9 LEU 44 HB3 -0.05 -0.20 0.14 -0.04 1.64 1.49 2pruA9 LEU 44 HG -0.14 -0.06 -0.37 -0.04 1.64 1.03 2pruA9 LEU 44 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 2pruA9 LEU 44 HD23 -0.15 0.06 -0.07 -0.04 0.89 0.69 2pruA9 GLU 45 H -0.03 0.09 0.16 -0.55 8.60 8.28 2pruA9 GLU 45 HA -0.02 -0.10 0.31 -0.75 4.29 3.73 2pruA9 GLU 45 HB2 -0.00 0.27 0.08 -0.04 2.09 2.41 2pruA9 GLU 45 HB3 -0.01 0.03 0.21 -0.04 1.99 2.18 2pruA9 GLU 45 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.26 2pruA9 GLU 45 HG3 -0.02 -0.10 -0.24 -0.04 2.34 1.93 2pruA9 GLU 46 H -0.01 -0.12 -0.21 -0.55 8.60 7.71 2pruA9 GLU 46 HA 0.01 0.25 0.91 -0.75 4.29 4.70 2pruA9 GLU 46 HB2 0.02 0.05 -0.12 -0.04 2.09 2.00 2pruA9 GLU 46 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 2pruA9 GLU 46 HG2 0.02 0.04 -0.17 -0.04 2.34 2.19 2pruA9 GLU 46 HG3 0.03 0.11 -0.46 -0.04 2.34 1.98 2pruA9 ILE 47 H -0.02 -0.28 0.05 -0.55 8.25 7.45 2pruA9 ILE 47 HA -0.00 0.25 0.63 -0.75 4.18 4.30 2pruA9 ILE 47 HB -0.04 -0.19 0.18 -0.04 1.89 1.79 2pruA9 ILE 47 HG12 -0.00 0.06 -0.04 -0.04 1.49 1.46 2pruA9 ILE 47 HG13 -0.02 -0.22 0.03 -0.04 1.21 0.97 2pruA9 ILE 47 HG23 -0.03 0.15 -0.10 -0.04 0.93 0.91 2pruA9 ILE 47 HD13 -0.06 0.09 0.11 -0.04 0.88 0.98 2pruA9 LYS 48 H -0.04 0.10 -0.03 -0.55 8.42 7.90 2pruA9 LYS 48 HA -0.04 -0.06 0.43 -0.75 4.32 3.89 2pruA9 LYS 48 HB2 -0.08 0.12 -0.09 -0.04 1.87 1.78 2pruA9 LYS 48 HB3 -0.09 0.30 0.32 -0.04 1.79 2.27 2pruA9 LYS 48 HG2 -0.08 -0.02 0.17 -0.04 1.46 1.49 2pruA9 LYS 48 HG3 -0.15 0.15 0.17 -0.04 1.46 1.58 2pruA9 LYS 48 HD2 -0.06 -0.19 -0.12 -0.04 1.69 1.29 2pruA9 LYS 48 HD3 -0.06 -0.05 0.03 -0.04 1.68 1.56 2pruA9 LYS 48 HE2 -0.06 -0.17 -0.00 -0.04 2.99 2.72 2pruA9 LYS 48 HE3 -0.08 0.01 0.04 -0.04 2.99 2.92 2pruA9 GLU 49 H -0.03 -0.08 0.22 -0.55 8.60 8.16 2pruA9 GLU 49 HA -0.04 0.41 1.12 -0.75 4.29 5.03 2pruA9 GLU 49 HB2 -0.04 -0.00 0.08 -0.04 2.09 2.09 2pruA9 GLU 49 HB3 -0.05 0.39 -0.04 -0.04 1.99 2.26 2pruA9 GLU 49 HG2 -0.03 0.08 -0.05 -0.04 2.34 2.30 2pruA9 GLU 49 HG3 -0.05 0.05 0.06 -0.04 2.34 2.36 2pruA9 GLN 50 H -0.03 -0.01 0.18 -0.55 8.47 8.07 2pruA9 GLN 50 HA -0.02 0.09 0.29 -0.75 4.36 3.97 2pruA9 GLN 50 HB2 -0.02 0.09 0.07 -0.04 2.15 2.26 2pruA9 GLN 50 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 2pruA9 GLN 50 HG2 -0.02 -0.11 0.08 -0.04 2.40 2.32 2pruA9 GLN 50 HG3 -0.02 0.05 -0.09 -0.04 2.39 2.30 2pruA9 GLN 50 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2pruA9 GLN 50 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.70 2pruA9 GLU 51 H -0.02 0.05 -0.29 -0.55 8.60 7.78 2pruA9 GLU 51 HA -0.01 0.14 0.55 -0.75 4.29 4.21 2pruA9 GLU 51 HB2 -0.03 0.03 0.03 -0.04 2.09 2.08 2pruA9 GLU 51 HB3 -0.02 0.05 0.01 -0.04 1.99 1.99 2pruA9 GLU 51 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 2pruA9 GLU 51 HG3 -0.02 -0.09 0.00 -0.04 2.34 2.19 2pruA9 VAL 52 H -0.03 0.05 -0.24 -0.55 8.24 7.47 2pruA9 VAL 52 HA -0.01 0.04 0.24 -0.75 4.13 3.64 2pruA9 VAL 52 HB -0.02 0.04 0.22 -0.04 2.12 2.31 2pruA9 VAL 52 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.73 2pruA9 VAL 52 HG23 -0.04 0.05 0.07 -0.04 0.95 0.98 2pruA9 VAL 53 H -0.01 0.80 -0.00 -0.55 8.24 8.48 2pruA9 VAL 53 HA 0.01 0.03 0.30 -0.75 4.13 3.72 2pruA9 VAL 53 HB -0.02 0.03 0.03 -0.04 2.12 2.12 2pruA9 VAL 53 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 2pruA9 VAL 53 HG23 -0.02 0.04 0.01 -0.04 0.95 0.93 2pruA9 ASP 54 H -0.01 0.30 -0.29 -0.55 8.40 7.86 2pruA9 ASP 54 HA -0.01 0.04 0.42 -0.75 4.63 4.32 2pruA9 ASP 54 HB2 -0.01 0.16 0.17 -0.04 2.71 2.99 2pruA9 ASP 54 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 2pruA9 LYS 55 H 0.00 0.48 -0.10 -0.55 8.42 8.25 2pruA9 LYS 55 HA 0.01 0.02 0.45 -0.75 4.32 4.04 2pruA9 LYS 55 HB2 0.01 0.12 0.13 -0.04 1.87 2.08 2pruA9 LYS 55 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2pruA9 LYS 55 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.40 2pruA9 LYS 55 HG3 -0.00 0.20 0.12 -0.04 1.46 1.74 2pruA9 LYS 55 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 2pruA9 LYS 55 HD3 -0.01 -0.02 -0.18 -0.04 1.68 1.42 2pruA9 LYS 55 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2pruA9 LYS 55 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2pruA9 VAL 56 H 0.04 0.78 -0.11 -0.55 8.24 8.40 2pruA9 VAL 56 HA 0.23 -0.03 0.51 -0.75 4.13 4.09 2pruA9 VAL 56 HB 0.06 0.13 0.20 -0.04 2.12 2.47 2pruA9 VAL 56 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 2pruA9 VAL 56 HG23 0.19 0.02 -0.03 -0.04 0.95 1.09 2pruA9 MET 57 H 0.01 0.69 -0.05 -0.55 8.47 8.58 2pruA9 MET 57 HA -0.05 -0.04 0.26 -0.75 4.52 3.95 2pruA9 MET 57 HB2 -0.01 0.12 0.17 -0.04 2.15 2.38 2pruA9 MET 57 HB3 -0.03 -0.04 0.05 -0.04 2.03 1.97 2pruA9 MET 57 HG2 -0.02 0.38 0.12 -0.04 2.63 3.07 2pruA9 MET 57 HG3 -0.03 -0.05 -0.01 -0.04 2.56 2.43 2pruA9 MET 57 HE3 -0.05 0.00 -0.02 -0.04 2.10 1.99 2pruA9 GLU 58 H 0.01 0.49 -0.30 -0.55 8.60 8.26 2pruA9 GLU 58 HA -0.00 0.04 0.45 -0.75 4.29 4.02 2pruA9 GLU 58 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2pruA9 GLU 58 HB3 0.02 0.11 0.25 -0.04 1.99 2.33 2pruA9 GLU 58 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2pruA9 GLU 58 HG3 0.01 -0.01 -0.15 -0.04 2.34 2.14 2pruA9 THR 59 H 0.04 0.75 0.07 -0.55 8.28 8.59 2pruA9 THR 59 HA 0.04 0.00 0.29 -0.75 4.39 3.96 2pruA9 THR 59 HB 0.11 -0.06 0.01 -0.04 4.32 4.33 2pruA9 THR 59 HG23 0.03 0.00 0.05 -0.04 1.22 1.26 2pruA9 LEU 60 H 0.05 0.77 -0.06 -0.55 8.37 8.57 2pruA9 LEU 60 HA -0.08 -0.06 0.32 -0.75 4.35 3.78 2pruA9 LEU 60 HB2 -0.16 0.22 0.07 -0.04 1.64 1.72 2pruA9 LEU 60 HB3 -0.11 0.06 0.04 -0.04 1.64 1.59 2pruA9 LEU 60 HG -0.22 0.03 -0.15 -0.04 1.64 1.25 2pruA9 LEU 60 HD13 -0.87 -0.04 -0.00 -0.04 0.93 -0.02 2pruA9 LEU 60 HD23 -0.25 -0.04 -0.12 -0.04 0.89 0.44 2pruA9 ASP 61 H -0.03 0.42 -0.31 -0.55 8.40 7.93 2pruA9 ASP 61 HA -0.03 0.02 0.60 -0.75 4.63 4.47 2pruA9 ASP 61 HB2 -0.04 -0.04 0.10 -0.04 2.71 2.69 2pruA9 ASP 61 HB3 -0.02 0.16 0.17 -0.04 2.70 2.97 2pruA9 ASN 62 H -0.00 0.58 0.02 -0.55 8.53 8.59 2pruA9 ASN 62 HA 0.00 0.05 0.41 -0.75 4.76 4.46 2pruA9 ASN 62 HB2 0.00 0.02 0.08 -0.04 2.88 2.94 2pruA9 ASN 62 HB3 0.01 -0.03 0.00 -0.04 2.79 2.73 2pruA9 ASN 62 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 2pruA9 ASN 62 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 2pruA9 ASP 63 H 0.01 0.62 -0.14 -0.55 8.40 8.35 2pruA9 ASP 63 HA 0.02 0.03 0.52 -0.75 4.63 4.45 2pruA9 ASP 63 HB2 0.05 0.09 0.12 -0.04 2.71 2.92 2pruA9 ASP 63 HB3 0.02 -0.03 0.11 -0.04 2.70 2.76 2pruA9 GLY 64 H -0.00 0.22 -0.21 -0.55 8.43 7.89 2pruA9 GLY 64 HA2 -0.00 0.00 0.30 -0.51 4.01 3.80 2pruA9 GLY 64 HA3 0.00 0.11 0.24 -0.51 4.01 3.84 2pruA9 ASP 65 H 0.01 0.04 -0.02 -0.55 8.40 7.87 2pruA9 ASP 65 HA 0.01 0.26 0.76 -0.75 4.63 4.90 2pruA9 ASP 65 HB2 0.02 0.08 0.02 -0.04 2.71 2.80 2pruA9 ASP 65 HB3 0.02 0.04 0.14 -0.04 2.70 2.86 2pruA9 GLY 66 H 0.01 0.16 0.20 -0.55 8.43 8.26 2pruA9 GLY 66 HA2 0.01 0.12 0.38 -0.51 4.01 4.01 2pruA9 GLY 66 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 2pruA9 GLU 67 H 0.02 0.06 -0.24 -0.55 8.60 7.90 2pruA9 GLU 67 HA 0.04 0.21 0.72 -0.75 4.29 4.51 2pruA9 GLU 67 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 2pruA9 GLU 67 HB3 0.01 0.14 -0.20 -0.04 1.99 1.89 2pruA9 GLU 67 HG2 0.00 -0.09 -0.08 -0.04 2.34 2.14 2pruA9 GLU 67 HG3 0.00 -0.06 -0.28 -0.04 2.34 1.96 2pruA9 CYS 68 H 0.07 0.60 0.31 -0.55 8.50 8.93 2pruA9 CYS 68 HA 0.11 -0.04 0.54 -0.75 4.58 4.44 2pruA9 CYS 68 HB2 0.14 -0.14 -0.36 -0.04 2.97 2.58 2pruA9 CYS 68 HB3 0.48 0.18 -0.09 -0.04 2.97 3.50 2pruA9 ASP 69 H 0.10 0.10 0.15 -0.55 8.40 8.20 2pruA9 ASP 69 HA -0.15 0.32 0.87 -0.75 4.63 4.91 2pruA9 ASP 69 HB2 -0.11 0.12 0.04 -0.04 2.71 2.72 2pruA9 ASP 69 HB3 -0.13 -0.09 0.10 -0.04 2.70 2.54 2pruA9 PHE 70 H -0.13 0.25 0.18 -0.55 8.34 8.08 2pruA9 PHE 70 HA 0.25 0.15 0.36 -0.75 4.62 4.62 2pruA9 PHE 70 HB2 0.14 0.05 0.05 -0.04 3.15 3.35 2pruA9 PHE 70 HB3 0.15 0.10 0.10 -0.04 3.06 3.37 2pruA9 PHE 70 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 2pruA9 PHE 70 HE2 0.00 0.05 0.00 -0.04 7.38 7.39 2pruA9 PHE 70 HZ 0.01 0.05 0.00 -0.04 7.32 7.34 2pruA9 GLN 71 H -0.62 0.06 -0.25 -0.55 8.47 7.11 2pruA9 GLN 71 HA 0.08 0.13 0.38 -0.75 4.36 4.20 2pruA9 GLN 71 HB2 -0.21 -0.04 0.04 -0.04 2.15 1.90 2pruA9 GLN 71 HB3 -0.05 0.07 0.00 -0.04 2.02 2.00 2pruA9 GLN 71 HG2 -0.03 0.05 0.01 -0.04 2.40 2.39 2pruA9 GLN 71 HG3 -0.95 -0.07 0.03 -0.04 2.39 1.36 2pruA9 GLN 71 HE21 -0.06 0.05 -0.00 -0.04 6.97 6.92 2pruA9 GLN 71 HE22 -0.16 -0.01 0.00 -0.04 7.69 7.48 2pruA9 GLU 72 H 0.11 0.16 -0.26 -0.55 8.60 8.06 2pruA9 GLU 72 HA 0.20 0.09 0.40 -0.75 4.29 4.23 2pruA9 GLU 72 HB2 0.31 0.07 0.16 -0.04 2.09 2.58 2pruA9 GLU 72 HB3 0.41 0.06 0.07 -0.04 1.99 2.48 2pruA9 GLU 72 HG2 0.16 0.08 0.02 -0.04 2.34 2.56 2pruA9 GLU 72 HG3 0.08 -0.11 0.07 -0.04 2.34 2.33 2pruA9 PHE 73 H 0.59 0.40 -0.18 -0.55 8.34 8.60 2pruA9 PHE 73 HA 0.11 0.03 0.36 -0.75 4.62 4.36 2pruA9 PHE 73 HB2 0.18 0.11 0.14 -0.04 3.15 3.53 2pruA9 PHE 73 HB3 0.03 0.04 -0.03 -0.04 3.06 3.06 2pruA9 PHE 73 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 2pruA9 PHE 73 HE2 -0.08 0.02 -0.15 -0.04 7.38 7.13 2pruA9 PHE 73 HZ -0.01 0.01 -0.15 -0.04 7.32 7.13 2pruA9 MET 74 H 0.30 0.47 -0.18 -0.55 8.47 8.52 2pruA9 MET 74 HA 0.15 0.02 0.32 -0.75 4.52 4.26 2pruA9 MET 74 HB2 0.18 0.01 0.09 -0.04 2.15 2.39 2pruA9 MET 74 HB3 0.16 0.12 0.18 -0.04 2.03 2.44 2pruA9 MET 74 HG2 0.11 -0.02 -0.04 -0.04 2.63 2.65 2pruA9 MET 74 HG3 0.09 0.01 -0.33 -0.04 2.56 2.29 2pruA9 MET 74 HE3 0.09 -0.01 0.05 -0.04 2.10 2.18 2pruA9 ALA 75 H 0.13 0.48 -0.23 -0.55 8.40 8.23 2pruA9 ALA 75 HA -0.02 0.01 0.32 -0.75 4.34 3.90 2pruA9 ALA 75 HB3 -0.11 0.02 0.11 -0.04 1.41 1.39 2pruA9 PHE 76 H 0.20 0.66 -0.05 -0.55 8.34 8.59 2pruA9 PHE 76 HA -0.03 0.02 0.31 -0.75 4.62 4.17 2pruA9 PHE 76 HB2 -0.09 0.10 0.12 -0.04 3.15 3.25 2pruA9 PHE 76 HB3 -0.08 -0.03 -0.01 -0.04 3.06 2.90 2pruA9 PHE 76 HD2 -0.03 0.19 0.02 -0.04 7.28 7.42 2pruA9 PHE 76 HE2 -0.01 -0.03 0.02 -0.04 7.38 7.31 2pruA9 PHE 76 HZ -0.01 0.01 -0.04 -0.04 7.32 7.23 2pruA9 VAL 77 H 0.11 0.59 -0.10 -0.55 8.24 8.30 2pruA9 VAL 77 HA 0.03 0.02 0.38 -0.75 4.13 3.81 2pruA9 VAL 77 HB 0.03 -0.01 0.06 -0.04 2.12 2.16 2pruA9 VAL 77 HG13 0.08 0.10 0.05 -0.04 0.97 1.16 2pruA9 VAL 77 HG23 0.05 -0.00 -0.07 -0.04 0.95 0.88 2pruA9 ALA 78 H 0.04 0.59 -0.05 -0.55 8.40 8.43 2pruA9 ALA 78 HA -0.01 0.02 0.37 -0.75 4.34 3.96 2pruA9 ALA 78 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2pruA9 MET 79 H -0.03 0.49 -0.22 -0.55 8.47 8.16 2pruA9 MET 79 HA -0.08 0.05 0.63 -0.75 4.52 4.37 2pruA9 MET 79 HB2 -0.08 -0.03 0.10 -0.04 2.15 2.10 2pruA9 MET 79 HB3 -0.09 -0.02 0.08 -0.04 2.03 1.97 2pruA9 MET 79 HG2 -0.11 0.29 0.11 -0.04 2.63 2.88 2pruA9 MET 79 HG3 -0.07 -0.03 -0.14 -0.04 2.56 2.28 2pruA9 MET 79 HE3 -0.45 -0.02 -0.09 -0.04 2.10 1.49 2pruA9 VAL 80 H -0.02 0.33 -0.29 -0.55 8.24 7.71 2pruA9 VAL 80 HA -0.04 0.14 0.87 -0.75 4.13 4.35 2pruA9 VAL 80 HB -0.02 -0.13 0.04 -0.04 2.12 1.96 2pruA9 VAL 80 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2pruA9 VAL 80 HG23 -0.00 0.05 0.11 -0.04 0.95 1.07 2pruA9 THR 81 H -0.03 0.58 0.09 -0.55 8.28 8.37 2pruA9 THR 81 HA -0.08 0.01 0.46 -0.75 4.39 4.03 2pruA9 THR 81 HB -0.01 0.03 0.08 -0.04 4.32 4.38 2pruA9 THR 81 HG23 -0.09 0.01 -0.04 -0.04 1.22 1.05 2pruA9 THR 82 H -0.07 0.26 0.02 -0.55 8.28 7.95 2pruA9 THR 82 HA -0.14 0.09 0.47 -0.75 4.39 4.05 2pruA9 THR 82 HB -0.14 0.24 0.24 -0.04 4.32 4.62 2pruA9 THR 82 HG23 -0.28 -0.03 -0.01 -0.04 1.22 0.87 2pruA9 ALA 83 H -0.11 0.39 -0.10 -0.55 8.40 8.03 2pruA9 ALA 83 HA -0.16 0.02 0.27 -0.75 4.34 3.73 2pruA9 ALA 83 HB3 -0.10 0.06 0.11 -0.04 1.41 1.44 2pruA9 CYS 84 H -0.07 0.65 0.34 -0.55 8.50 8.87 2pruA9 CYS 84 HA -0.12 0.16 0.78 -0.75 4.58 4.65 2pruA9 CYS 84 HB2 -0.01 0.05 0.01 -0.04 2.97 2.98 2pruA9 CYS 84 HB3 0.06 -0.17 0.19 -0.04 2.97 3.01 2pruA9 HIS 85 H 0.06 0.29 0.33 -0.55 8.41 8.54 2pruA9 HIS 85 HA 0.07 0.19 0.41 -0.75 4.63 4.54 2pruA9 HIS 85 HB2 0.27 -0.14 -0.07 -0.04 3.26 3.28 2pruA9 HIS 85 HB3 0.36 0.00 0.02 -0.04 3.20 3.55 2pruA9 HIS 85 HD2 0.01 -0.03 0.06 -0.04 6.97 6.97 2pruA9 HIS 85 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 2pruA9 GLU 86 H 0.35 0.20 0.03 -0.55 8.60 8.63 2pruA9 GLU 86 HA -0.20 0.11 0.52 -0.75 4.29 3.96 2pruA9 GLU 86 HB2 0.05 0.01 0.06 -0.04 2.09 2.17 2pruA9 GLU 86 HB3 0.13 0.02 0.18 -0.04 1.99 2.28 2pruA9 GLU 86 HG2 0.20 0.04 -0.09 -0.04 2.34 2.45 2pruA9 GLU 86 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 2pruA9 PHE 87 H -0.34 0.43 0.34 -0.55 8.34 8.22 2pruA9 PHE 87 HA -0.03 -0.04 0.42 -0.75 4.62 4.22 2pruA9 PHE 87 HB2 -0.26 0.16 0.02 -0.04 3.15 3.03 2pruA9 PHE 87 HB3 -0.12 -0.04 0.14 -0.04 3.06 3.00 2pruA9 PHE 87 HD2 -0.03 0.08 -0.09 -0.04 7.28 7.19 2pruA9 PHE 87 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 2pruA9 PHE 87 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 2pruA9 PHE 88 H 0.16 0.04 0.01 -0.55 8.34 7.98 2pruA9 PHE 88 HA 0.08 0.29 0.72 -0.75 4.62 4.96 2pruA9 PHE 88 HB2 0.05 -0.12 -0.01 -0.04 3.15 3.04 2pruA9 PHE 88 HB3 0.01 0.06 -0.04 -0.04 3.06 3.05 2pruA9 PHE 88 HD2 0.06 -0.12 -0.19 -0.04 7.28 6.99 2pruA9 PHE 88 HE2 0.04 -0.09 -0.02 -0.04 7.38 7.27 2pruA9 PHE 88 HZ 0.03 -0.03 -0.00 -0.04 7.32 7.27 2pruA9 GLU 89 H 0.26 0.10 0.13 -0.55 8.60 8.54 2pruA9 GLU 89 HA 0.12 0.16 0.40 -0.75 4.29 4.22 2pruA9 GLU 89 HB2 0.14 0.00 0.08 -0.04 2.09 2.27 2pruA9 GLU 89 HB3 0.10 0.08 0.17 -0.04 1.99 2.30 2pruA9 GLU 89 HG2 0.12 0.08 0.05 -0.04 2.34 2.55 2pruA9 GLU 89 HG3 0.12 0.01 0.00 -0.04 2.34 2.43 2pruA9 HIS 90 H 0.18 -0.24 -0.63 -0.55 8.41 7.18 2pruA9 HIS 90 HA 0.06 0.27 0.88 -0.75 4.63 5.08 2pruA9 HIS 90 HB2 0.05 0.06 -0.11 -0.04 3.26 3.23 2pruA9 HIS 90 HB3 0.06 -0.04 0.06 -0.04 3.20 3.25 2pruA9 HIS 90 HD2 0.05 0.03 0.03 -0.04 6.97 7.03 2pruA9 HIS 90 HE1 0.07 -0.04 -0.07 -0.04 7.75 7.67 2pruA9 GLU 91 H 0.22 -0.18 -0.10 -0.55 8.60 7.99 2pruA9 GLU 91 HA 0.32 0.00 0.13 -0.75 4.29 3.98 2pruA9 GLU 91 HB2 -0.02 0.26 0.32 -0.04 2.09 2.61 2pruA9 GLU 91 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 2pruA9 GLU 91 HG2 0.02 0.06 -0.10 -0.04 2.34 2.28 2pruA9 GLU 91 HG3 0.04 0.04 -0.37 -0.04 2.34 2.01