============================================================================= 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 1.000 292.784 9.250 -0.958 -99.200 -91.000 HIS 15 0.900 295.614 13.071 -9.609 -99.200 -91.000 TYR 17 0.840 286.087 13.896 -4.054 -99.200 -91.000 HIS 25 0.900 300.101 15.886 -1.316 -99.200 -91.000 HIS 42 0.900 276.434 5.335 -8.903 -99.200 -91.000 PHE 43 1.000 271.461 5.894 -9.579 -99.200 -91.000 PHE 70 1.000 296.243 5.284 3.683 -99.200 -91.000 PHE 73 1.000 288.543 9.693 1.015 -99.200 -91.000 PHE 76 1.000 284.282 8.656 8.924 -99.200 -91.000 HIS 85 0.900 273.733 -5.587 5.366 -99.200 -91.000 PHE 87 1.000 282.892 -8.968 6.412 -99.200 -91.000 PHE 88 1.000 274.048 -14.359 9.199 -99.200 -91.000 HIS 90 0.900 278.904 -7.892 0.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pruA20 SER 1 HA -0.01 -0.07 0.15 -0.75 4.49 3.81 2pruA20 SER 1 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 2pruA20 SER 1 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.98 2pruA20 GLU 2 H 0.00 0.28 0.13 -0.55 8.60 8.47 2pruA20 GLU 2 HA 0.01 0.15 0.40 -0.75 4.29 4.10 2pruA20 GLU 2 HB2 0.01 0.07 0.16 -0.04 2.09 2.28 2pruA20 GLU 2 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 2pruA20 GLU 2 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2pruA20 GLU 2 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 2pruA20 LEU 3 H 0.00 0.12 0.04 -0.55 8.37 7.99 2pruA20 LEU 3 HA 0.01 0.16 0.42 -0.75 4.35 4.17 2pruA20 LEU 3 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 2pruA20 LEU 3 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 2pruA20 LEU 3 HG 0.00 0.05 0.01 -0.04 1.64 1.65 2pruA20 LEU 3 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2pruA20 LEU 3 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2pruA20 GLU 4 H -0.01 -0.01 -0.35 -0.55 8.60 7.69 2pruA20 GLU 4 HA -0.02 0.07 0.32 -0.75 4.29 3.91 2pruA20 GLU 4 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 2pruA20 GLU 4 HB3 -0.01 0.13 0.04 -0.04 1.99 2.10 2pruA20 GLU 4 HG2 -0.02 0.03 -0.18 -0.04 2.34 2.13 2pruA20 GLU 4 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 2pruA20 LYS 5 H -0.01 0.50 -0.30 -0.55 8.42 8.05 2pruA20 LYS 5 HA -0.02 0.04 0.29 -0.75 4.32 3.87 2pruA20 LYS 5 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 2pruA20 LYS 5 HB3 -0.01 0.10 0.13 -0.04 1.79 1.97 2pruA20 LYS 5 HG2 0.00 0.28 0.14 -0.04 1.46 1.84 2pruA20 LYS 5 HG3 0.00 -0.05 -0.23 -0.04 1.46 1.14 2pruA20 LYS 5 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2pruA20 LYS 5 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 2pruA20 LYS 5 HE2 0.02 0.04 0.07 -0.04 2.99 3.08 2pruA20 LYS 5 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2pruA20 ALA 6 H -0.01 0.18 -0.63 -0.55 8.40 7.39 2pruA20 ALA 6 HA -0.01 0.07 0.37 -0.75 4.34 4.02 2pruA20 ALA 6 HB3 0.01 0.06 0.13 -0.04 1.41 1.57 2pruA20 MET 7 H -0.02 0.57 0.00 -0.55 8.47 8.48 2pruA20 MET 7 HA -0.05 -0.00 0.33 -0.75 4.52 4.05 2pruA20 MET 7 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 2pruA20 MET 7 HB3 -0.05 0.08 0.12 -0.04 2.03 2.14 2pruA20 MET 7 HG2 -0.11 -0.05 0.07 -0.04 2.63 2.49 2pruA20 MET 7 HG3 -0.09 0.01 0.02 -0.04 2.56 2.45 2pruA20 MET 7 HE3 -0.07 0.02 -0.06 -0.04 2.10 1.95 2pruA20 VAL 8 H -0.05 0.36 -0.28 -0.55 8.24 7.73 2pruA20 VAL 8 HA -0.08 0.02 0.35 -0.75 4.13 3.67 2pruA20 VAL 8 HB -0.04 0.13 0.08 -0.04 2.12 2.25 2pruA20 VAL 8 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.80 2pruA20 VAL 8 HG23 -0.04 0.05 0.04 -0.04 0.95 0.95 2pruA20 ALA 9 H -0.06 0.44 -0.28 -0.55 8.40 7.95 2pruA20 ALA 9 HA -0.07 0.02 0.39 -0.75 4.34 3.92 2pruA20 ALA 9 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 2pruA20 LEU 10 H -0.10 0.55 -0.09 -0.55 8.37 8.18 2pruA20 LEU 10 HA -0.27 0.04 0.48 -0.75 4.35 3.85 2pruA20 LEU 10 HB2 -0.09 0.11 0.17 -0.04 1.64 1.79 2pruA20 LEU 10 HB3 -0.13 -0.10 0.04 -0.04 1.64 1.41 2pruA20 LEU 10 HG 0.02 0.01 -0.00 -0.04 1.64 1.63 2pruA20 LEU 10 HD13 0.02 0.11 -0.07 -0.04 0.93 0.95 2pruA20 LEU 10 HD23 0.19 -0.03 -0.02 -0.04 0.89 0.99 2pruA20 ILE 11 H -0.22 0.53 -0.10 -0.55 8.25 7.91 2pruA20 ILE 11 HA -0.41 0.01 0.39 -0.75 4.18 3.42 2pruA20 ILE 11 HB 0.02 -0.01 0.11 -0.04 1.89 1.98 2pruA20 ILE 11 HG12 -0.11 0.21 0.23 -0.04 1.49 1.79 2pruA20 ILE 11 HG13 -0.09 0.08 -0.02 -0.04 1.21 1.14 2pruA20 ILE 11 HG23 -0.00 -0.00 0.06 -0.04 0.93 0.94 2pruA20 ILE 11 HD13 -0.07 -0.03 -0.03 -0.04 0.88 0.71 2pruA20 ASP 12 H -0.21 0.43 -0.30 -0.55 8.40 7.78 2pruA20 ASP 12 HA -0.09 0.09 0.69 -0.75 4.63 4.56 2pruA20 ASP 12 HB2 -0.11 0.02 0.09 -0.04 2.71 2.67 2pruA20 ASP 12 HB3 -0.10 0.07 0.11 -0.04 2.70 2.75 2pruA20 VAL 13 H -0.30 0.44 -0.17 -0.55 8.24 7.67 2pruA20 VAL 13 HA 0.06 0.06 0.39 -0.75 4.13 3.89 2pruA20 VAL 13 HB -0.06 0.13 0.14 -0.04 2.12 2.29 2pruA20 VAL 13 HG13 -0.24 0.05 0.01 -0.04 0.97 0.74 2pruA20 VAL 13 HG23 0.24 -0.02 0.01 -0.04 0.95 1.15 2pruA20 PHE 14 H -0.55 0.26 -0.39 -0.55 8.34 7.10 2pruA20 PHE 14 HA 0.01 -0.02 0.39 -0.75 4.62 4.24 2pruA20 PHE 14 HB2 -0.05 0.12 0.09 -0.04 3.15 3.28 2pruA20 PHE 14 HB3 -0.07 0.09 0.01 -0.04 3.06 3.05 2pruA20 PHE 14 HD2 -0.36 0.05 0.01 -0.04 7.28 6.94 2pruA20 PHE 14 HE2 -1.35 -0.10 -0.10 -0.04 7.38 5.80 2pruA20 PHE 14 HZ -0.19 -0.20 -0.05 -0.04 7.32 6.84 2pruA20 HIS 15 H 0.20 0.14 -0.27 -0.55 8.41 7.94 2pruA20 HIS 15 HA 0.06 0.07 0.34 -0.75 4.63 4.35 2pruA20 HIS 15 HB2 0.02 -0.02 0.15 -0.04 3.26 3.37 2pruA20 HIS 15 HB3 0.01 0.23 0.20 -0.04 3.20 3.59 2pruA20 HIS 15 HD2 0.01 0.04 -0.26 -0.04 6.97 6.71 2pruA20 HIS 15 HE1 0.00 -0.05 0.00 -0.04 7.75 7.66 2pruA20 GLN 16 H 0.20 0.32 -0.28 -0.55 8.47 8.16 2pruA20 GLN 16 HA 0.08 -0.01 0.49 -0.75 4.36 4.17 2pruA20 GLN 16 HB2 0.18 0.10 0.12 -0.04 2.15 2.52 2pruA20 GLN 16 HB3 0.01 -0.09 0.03 -0.04 2.02 1.93 2pruA20 GLN 16 HG2 0.06 -0.05 0.02 -0.04 2.40 2.40 2pruA20 GLN 16 HG3 0.11 0.11 0.00 -0.04 2.39 2.57 2pruA20 GLN 16 HE21 0.03 0.08 -0.36 -0.04 6.97 6.68 2pruA20 GLN 16 HE22 0.02 -0.05 -0.08 -0.04 7.69 7.54 2pruA20 TYR 17 H 0.30 0.34 -0.48 -0.55 8.29 7.90 2pruA20 TYR 17 HA 0.05 0.08 0.73 -0.75 4.56 4.67 2pruA20 TYR 17 HB2 0.16 0.13 0.15 -0.04 3.06 3.46 2pruA20 TYR 17 HB3 0.10 -0.24 0.19 -0.04 2.98 2.99 2pruA20 TYR 17 HD2 0.09 0.17 0.00 -0.04 7.15 7.38 2pruA20 TYR 17 HE2 0.05 -0.05 -0.08 -0.04 6.85 6.73 2pruA20 SER 18 H 0.24 -0.02 0.12 -0.55 8.46 8.25 2pruA20 SER 18 HA 0.04 0.14 0.34 -0.75 4.49 4.25 2pruA20 SER 18 HB2 0.04 -0.13 0.10 -0.04 3.95 3.92 2pruA20 SER 18 HB3 0.05 0.02 0.09 -0.04 3.93 4.05 2pruA20 GLY 19 H 0.03 0.05 0.00 -0.55 8.43 7.97 2pruA20 GLY 19 HA2 0.04 -0.22 0.34 -0.51 4.01 3.66 2pruA20 GLY 19 HA3 0.05 0.23 0.56 -0.51 4.01 4.35 2pruA20 ARG 20 H 0.03 -0.06 0.14 -0.55 8.46 8.02 2pruA20 ARG 20 HA 0.01 0.41 1.05 -0.75 4.34 5.07 2pruA20 ARG 20 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 2pruA20 ARG 20 HB3 0.01 0.07 0.06 -0.04 1.80 1.90 2pruA20 ARG 20 HG2 0.02 -0.16 0.11 -0.04 1.67 1.59 2pruA20 ARG 20 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 2pruA20 ARG 20 HD2 0.01 0.10 0.02 -0.04 3.22 3.31 2pruA20 ARG 20 HD3 0.02 -0.18 0.11 -0.04 3.22 3.12 2pruA20 GLU 21 H 0.04 -0.22 0.03 -0.55 8.60 7.91 2pruA20 GLU 21 HA 0.09 0.36 0.92 -0.75 4.29 4.90 2pruA20 GLU 21 HB2 0.01 -0.19 0.22 -0.04 2.09 2.08 2pruA20 GLU 21 HB3 -0.02 0.09 0.09 -0.04 1.99 2.11 2pruA20 GLU 21 HG2 0.01 0.15 -0.10 -0.04 2.34 2.37 2pruA20 GLU 21 HG3 0.02 -0.12 -0.35 -0.04 2.34 1.84 2pruA20 GLY 22 H 0.02 0.14 0.19 -0.55 8.43 8.23 2pruA20 GLY 22 HA2 -0.01 0.13 0.25 -0.51 4.01 3.87 2pruA20 GLY 22 HA3 0.01 0.11 0.39 -0.51 4.01 4.01 2pruA20 ASP 23 H 0.04 -0.09 -0.06 -0.55 8.40 7.75 2pruA20 ASP 23 HA 0.04 0.52 0.26 -0.75 4.63 4.70 2pruA20 ASP 23 HB2 0.05 -0.07 -0.17 -0.04 2.71 2.47 2pruA20 ASP 23 HB3 0.05 0.19 -0.01 -0.04 2.70 2.88 2pruA20 LYS 24 H 0.10 -0.05 -0.66 -0.55 8.42 7.26 2pruA20 LYS 24 HA 0.05 0.38 0.31 -0.75 4.32 4.31 2pruA20 LYS 24 HB2 0.05 -0.03 -0.58 -0.04 1.87 1.27 2pruA20 LYS 24 HB3 0.17 0.06 -0.34 -0.04 1.79 1.64 2pruA20 LYS 24 HG2 -0.12 -0.10 -0.18 -0.04 1.46 1.02 2pruA20 LYS 24 HG3 -0.03 0.18 -0.08 -0.04 1.46 1.48 2pruA20 LYS 24 HD2 -0.02 0.15 -0.07 -0.04 1.69 1.71 2pruA20 LYS 24 HD3 0.04 -0.03 -0.14 -0.04 1.68 1.51 2pruA20 LYS 24 HE2 -0.05 -0.09 -0.03 -0.04 2.99 2.77 2pruA20 LYS 24 HE3 -0.25 0.11 0.02 -0.04 2.99 2.83 2pruA20 HIS 25 H 0.19 0.10 -0.42 -0.55 8.41 7.73 2pruA20 HIS 25 HA -0.03 0.20 0.91 -0.75 4.63 4.95 2pruA20 HIS 25 HB2 -0.02 0.02 0.07 -0.04 3.26 3.30 2pruA20 HIS 25 HB3 -0.02 -0.07 0.02 -0.04 3.20 3.09 2pruA20 HIS 25 HD2 0.01 -0.05 -0.01 -0.04 6.97 6.88 2pruA20 HIS 25 HE1 0.02 0.02 -0.05 -0.04 7.75 7.70 2pruA20 LYS 26 H 0.07 0.59 0.08 -0.55 8.42 8.61 2pruA20 LYS 26 HA -0.07 0.20 1.12 -0.75 4.32 4.81 2pruA20 LYS 26 HB2 0.00 0.14 0.27 -0.04 1.87 2.24 2pruA20 LYS 26 HB3 -0.02 -0.19 0.18 -0.04 1.79 1.72 2pruA20 LYS 26 HG2 0.02 -0.03 -0.25 -0.04 1.46 1.15 2pruA20 LYS 26 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 2pruA20 LYS 26 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 2pruA20 LYS 26 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.51 2pruA20 LYS 26 HE2 -0.09 0.08 0.23 -0.04 2.99 3.17 2pruA20 LYS 26 HE3 -0.06 0.15 0.01 -0.04 2.99 3.05 2pruA20 LEU 27 H -0.09 0.29 -0.01 -0.55 8.37 8.02 2pruA20 LEU 27 HA 0.04 0.62 0.25 -0.75 4.35 4.51 2pruA20 LEU 27 HB2 0.09 -0.22 -0.07 -0.04 1.64 1.40 2pruA20 LEU 27 HB3 0.14 -0.01 -0.07 -0.04 1.64 1.66 2pruA20 LEU 27 HG 0.14 -0.09 -0.10 -0.04 1.64 1.54 2pruA20 LEU 27 HD13 0.14 0.09 0.01 -0.04 0.93 1.12 2pruA20 LEU 27 HD23 -0.53 -0.04 -0.20 -0.04 0.89 0.08 2pruA20 LYS 28 H 0.01 -0.13 -0.47 -0.55 8.42 7.27 2pruA20 LYS 28 HA -0.00 -0.04 -0.05 -0.75 4.32 3.48 2pruA20 LYS 28 HB2 0.02 0.37 0.51 -0.04 1.87 2.72 2pruA20 LYS 28 HB3 -0.01 -0.20 0.02 -0.04 1.79 1.56 2pruA20 LYS 28 HG2 0.00 -0.00 -0.01 -0.04 1.46 1.41 2pruA20 LYS 28 HG3 -0.00 -0.07 -0.21 -0.04 1.46 1.14 2pruA20 LYS 28 HD2 0.01 0.07 -0.30 -0.04 1.69 1.43 2pruA20 LYS 28 HD3 0.02 0.02 -0.12 -0.04 1.68 1.56 2pruA20 LYS 28 HE2 0.01 -0.09 0.00 -0.04 2.99 2.87 2pruA20 LYS 28 HE3 0.00 0.33 0.09 -0.04 2.99 3.37 2pruA20 LYS 29 H -0.03 0.34 0.07 -0.55 8.42 8.25 2pruA20 LYS 29 HA -0.11 0.02 0.45 -0.75 4.32 3.93 2pruA20 LYS 29 HB2 -0.23 0.03 0.17 -0.04 1.87 1.80 2pruA20 LYS 29 HB3 -0.06 -0.01 0.27 -0.04 1.79 1.95 2pruA20 LYS 29 HG2 -0.04 -0.11 0.25 -0.04 1.46 1.51 2pruA20 LYS 29 HG3 -0.09 0.26 0.08 -0.04 1.46 1.67 2pruA20 LYS 29 HD2 0.00 0.03 0.20 -0.04 1.69 1.89 2pruA20 LYS 29 HD3 -0.01 -0.19 0.25 -0.04 1.68 1.68 2pruA20 LYS 29 HE2 -0.01 0.20 0.16 -0.04 2.99 3.30 2pruA20 LYS 29 HE3 -0.05 -0.07 0.10 -0.04 2.99 2.94 2pruA20 SER 30 H -0.05 0.08 -0.36 -0.55 8.46 7.58 2pruA20 SER 30 HA -0.09 0.12 0.43 -0.75 4.49 4.20 2pruA20 SER 30 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.92 2pruA20 SER 30 HB3 -0.03 0.07 0.04 -0.04 3.93 3.97 2pruA20 GLU 31 H -0.04 0.48 -0.38 -0.55 8.60 8.12 2pruA20 GLU 31 HA 0.03 0.08 0.51 -0.75 4.29 4.16 2pruA20 GLU 31 HB2 0.02 0.17 -0.02 -0.04 2.09 2.22 2pruA20 GLU 31 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.92 2pruA20 GLU 31 HG2 0.05 -0.07 0.03 -0.04 2.34 2.31 2pruA20 GLU 31 HG3 0.12 0.20 0.08 -0.04 2.34 2.69 2pruA20 LEU 32 H -0.18 0.19 -0.32 -0.55 8.37 7.52 2pruA20 LEU 32 HA -0.60 0.06 0.34 -0.75 4.35 3.40 2pruA20 LEU 32 HB2 -0.46 -0.07 0.06 -0.04 1.64 1.13 2pruA20 LEU 32 HB3 -0.39 0.30 0.15 -0.04 1.64 1.66 2pruA20 LEU 32 HG -0.42 -0.07 -0.09 -0.04 1.64 1.02 2pruA20 LEU 32 HD13 -0.46 -0.00 -0.15 -0.04 0.93 0.27 2pruA20 LEU 32 HD23 -0.94 -0.00 0.03 -0.04 0.89 -0.07 2pruA20 LYS 33 H -0.18 0.27 -0.57 -0.55 8.42 7.38 2pruA20 LYS 33 HA -0.15 0.02 0.42 -0.75 4.32 3.86 2pruA20 LYS 33 HB2 -0.12 -0.03 0.08 -0.04 1.87 1.76 2pruA20 LYS 33 HB3 -0.09 0.41 0.18 -0.04 1.79 2.25 2pruA20 LYS 33 HG2 -0.06 -0.06 -0.14 -0.04 1.46 1.17 2pruA20 LYS 33 HG3 -0.06 -0.00 -0.00 -0.04 1.46 1.35 2pruA20 LYS 33 HD2 -0.02 -0.00 -0.12 -0.04 1.69 1.50 2pruA20 LYS 33 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.52 2pruA20 LYS 33 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 2pruA20 LYS 33 HE3 -0.04 0.17 0.11 -0.04 2.99 3.20 2pruA20 GLU 34 H -0.04 0.30 -0.16 -0.55 8.60 8.16 2pruA20 GLU 34 HA 0.01 0.05 0.43 -0.75 4.29 4.04 2pruA20 GLU 34 HB2 0.17 0.10 0.12 -0.04 2.09 2.44 2pruA20 GLU 34 HB3 0.13 0.01 0.03 -0.04 1.99 2.12 2pruA20 GLU 34 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2pruA20 GLU 34 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 2pruA20 LEU 35 H -0.11 0.45 -0.33 -0.55 8.37 7.83 2pruA20 LEU 35 HA 0.09 0.08 0.46 -0.75 4.35 4.23 2pruA20 LEU 35 HB2 -0.50 0.07 0.03 -0.04 1.64 1.20 2pruA20 LEU 35 HB3 -0.39 0.13 0.22 -0.04 1.64 1.56 2pruA20 LEU 35 HG -0.54 -0.06 -0.04 -0.04 1.64 0.97 2pruA20 LEU 35 HD13 -0.11 -0.02 -0.19 -0.04 0.93 0.56 2pruA20 LEU 35 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2pruA20 ILE 36 H -0.14 0.76 0.00 -0.55 8.25 8.32 2pruA20 ILE 36 HA -0.04 -0.04 0.40 -0.75 4.18 3.74 2pruA20 ILE 36 HB -0.04 -0.05 0.04 -0.04 1.89 1.80 2pruA20 ILE 36 HG12 -0.14 0.31 0.27 -0.04 1.49 1.88 2pruA20 ILE 36 HG13 -0.07 0.07 0.06 -0.04 1.21 1.23 2pruA20 ILE 36 HG23 -0.07 -0.00 -0.00 -0.04 0.93 0.81 2pruA20 ILE 36 HD13 -0.10 -0.04 -0.06 -0.04 0.88 0.64 2pruA20 ASN 37 H -0.04 0.52 -0.24 -0.55 8.53 8.23 2pruA20 ASN 37 HA -0.02 -0.03 0.37 -0.75 4.76 4.33 2pruA20 ASN 37 HB2 -0.00 0.10 0.13 -0.04 2.88 3.07 2pruA20 ASN 37 HB3 -0.01 -0.01 -0.04 -0.04 2.79 2.69 2pruA20 ASN 37 HD21 -0.04 -0.06 0.04 -0.04 7.03 6.93 2pruA20 ASN 37 HD22 -0.03 -0.08 -0.03 -0.04 7.74 7.56 2pruA20 ASN 38 H 0.01 0.33 -0.45 -0.55 8.53 7.88 2pruA20 ASN 38 HA -0.00 0.15 0.65 -0.75 4.76 4.80 2pruA20 ASN 38 HB2 0.02 -0.00 0.01 -0.04 2.88 2.87 2pruA20 ASN 38 HB3 0.05 0.04 0.11 -0.04 2.79 2.96 2pruA20 ASN 38 HD21 -0.03 0.02 -0.24 -0.04 7.03 6.74 2pruA20 ASN 38 HD22 -0.09 -0.03 -0.08 -0.04 7.74 7.50 2pruA20 GLU 39 H 0.02 0.70 0.18 -0.55 8.60 8.96 2pruA20 GLU 39 HA 0.00 0.10 0.42 -0.75 4.29 4.06 2pruA20 GLU 39 HB2 0.02 -0.01 0.02 -0.04 2.09 2.08 2pruA20 GLU 39 HB3 0.04 -0.03 0.00 -0.04 1.99 1.96 2pruA20 GLU 39 HG2 0.07 0.05 0.08 -0.04 2.34 2.50 2pruA20 GLU 39 HG3 0.08 -0.06 0.00 -0.04 2.34 2.32 2pruA20 LEU 40 H 0.01 0.26 -0.01 -0.55 8.37 8.08 2pruA20 LEU 40 HA 0.03 0.04 0.40 -0.75 4.35 4.07 2pruA20 LEU 40 HB2 -0.00 -0.14 0.22 -0.04 1.64 1.67 2pruA20 LEU 40 HB3 -0.00 0.14 0.24 -0.04 1.64 1.97 2pruA20 LEU 40 HG 0.01 -0.07 0.08 -0.04 1.64 1.62 2pruA20 LEU 40 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2pruA20 LEU 40 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 2pruA20 SER 41 H 0.00 0.34 -0.08 -0.55 8.46 8.18 2pruA20 SER 41 HA 0.00 0.46 0.41 -0.75 4.49 4.61 2pruA20 SER 41 HB2 -0.04 -0.11 0.16 -0.04 3.95 3.92 2pruA20 SER 41 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.88 2pruA20 HIS 42 H 0.10 0.40 -0.94 -0.55 8.41 7.42 2pruA20 HIS 42 HA -0.18 0.06 0.45 -0.75 4.63 4.21 2pruA20 HIS 42 HB2 0.00 0.41 0.12 -0.04 3.26 3.76 2pruA20 HIS 42 HB3 0.05 0.02 0.13 -0.04 3.20 3.35 2pruA20 HIS 42 HD2 -0.07 -0.00 0.02 -0.04 6.97 6.87 2pruA20 HIS 42 HE1 0.15 -0.04 -0.02 -0.04 7.75 7.79 2pruA20 PHE 43 H -0.40 0.41 0.25 -0.55 8.34 8.05 2pruA20 PHE 43 HA -0.08 -0.03 0.27 -0.75 4.62 4.03 2pruA20 PHE 43 HB2 -0.30 0.18 -0.15 -0.04 3.15 2.84 2pruA20 PHE 43 HB3 -0.12 -0.03 0.18 -0.04 3.06 3.04 2pruA20 PHE 43 HD2 -0.55 0.02 -0.08 -0.04 7.28 6.63 2pruA20 PHE 43 HE2 -0.00 -0.00 -0.00 -0.04 7.38 7.33 2pruA20 PHE 43 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 2pruA20 LEU 44 H -0.00 0.18 -1.16 -0.55 8.37 6.85 2pruA20 LEU 44 HA 0.03 0.05 0.57 -0.75 4.35 4.25 2pruA20 LEU 44 HB2 0.05 0.10 -0.23 -0.04 1.64 1.52 2pruA20 LEU 44 HB3 0.04 0.08 0.04 -0.04 1.64 1.76 2pruA20 LEU 44 HG 0.02 -0.06 -0.08 -0.04 1.64 1.48 2pruA20 LEU 44 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 2pruA20 LEU 44 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 2pruA20 GLU 45 H 0.00 0.14 -0.14 -0.55 8.60 8.06 2pruA20 GLU 45 HA -0.02 0.22 0.91 -0.75 4.29 4.65 2pruA20 GLU 45 HB2 -0.02 -0.10 0.17 -0.04 2.09 2.10 2pruA20 GLU 45 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.96 2pruA20 GLU 45 HG2 -0.07 0.23 -0.00 -0.04 2.34 2.46 2pruA20 GLU 45 HG3 -0.05 -0.11 -0.14 -0.04 2.34 2.00 2pruA20 GLU 46 H -0.01 0.14 0.08 -0.55 8.60 8.26 2pruA20 GLU 46 HA -0.02 -0.05 0.37 -0.75 4.29 3.84 2pruA20 GLU 46 HB2 -0.01 0.05 0.01 -0.04 2.09 2.11 2pruA20 GLU 46 HB3 -0.01 -0.00 0.06 -0.04 1.99 2.00 2pruA20 GLU 46 HG2 -0.00 0.05 0.18 -0.04 2.34 2.53 2pruA20 GLU 46 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 2pruA20 ILE 47 H -0.04 -0.03 0.22 -0.55 8.25 7.86 2pruA20 ILE 47 HA -0.05 0.26 0.78 -0.75 4.18 4.42 2pruA20 ILE 47 HB -0.13 -0.17 0.13 -0.04 1.89 1.68 2pruA20 ILE 47 HG12 -0.04 0.10 -0.13 -0.04 1.49 1.39 2pruA20 ILE 47 HG13 -0.04 -0.13 -0.93 -0.04 1.21 0.08 2pruA20 ILE 47 HG23 -0.29 0.04 -0.06 -0.04 0.93 0.57 2pruA20 ILE 47 HD13 -0.03 0.02 -0.13 -0.04 0.88 0.69 2pruA20 LYS 48 H -0.08 -0.12 0.26 -0.55 8.42 7.93 2pruA20 LYS 48 HA -0.02 0.13 0.61 -0.75 4.32 4.29 2pruA20 LYS 48 HB2 -0.18 0.03 -0.09 -0.04 1.87 1.60 2pruA20 LYS 48 HB3 -0.00 0.02 -0.05 -0.04 1.79 1.72 2pruA20 LYS 48 HG2 0.00 0.23 -0.06 -0.04 1.46 1.58 2pruA20 LYS 48 HG3 0.18 0.06 -0.02 -0.04 1.46 1.63 2pruA20 LYS 48 HD2 0.02 -0.08 0.19 -0.04 1.69 1.77 2pruA20 LYS 48 HD3 0.06 0.02 0.07 -0.04 1.68 1.79 2pruA20 LYS 48 HE2 0.07 0.12 0.01 -0.04 2.99 3.14 2pruA20 LYS 48 HE3 0.03 -0.08 0.05 -0.04 2.99 2.94 2pruA20 GLU 49 H -0.06 -0.04 0.23 -0.55 8.60 8.20 2pruA20 GLU 49 HA -0.01 0.21 0.39 -0.75 4.29 4.12 2pruA20 GLU 49 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.99 2pruA20 GLU 49 HB3 -0.03 0.15 -0.13 -0.04 1.99 1.93 2pruA20 GLU 49 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.18 2pruA20 GLU 49 HG3 -0.02 0.19 0.02 -0.04 2.34 2.48 2pruA20 GLN 50 H -0.02 0.07 -0.22 -0.55 8.47 7.76 2pruA20 GLN 50 HA -0.01 0.06 0.22 -0.75 4.36 3.88 2pruA20 GLN 50 HB2 -0.01 0.06 0.02 -0.04 2.15 2.18 2pruA20 GLN 50 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 2pruA20 GLN 50 HG2 -0.01 -0.07 -0.10 -0.04 2.40 2.18 2pruA20 GLN 50 HG3 -0.01 0.07 -0.15 -0.04 2.39 2.26 2pruA20 GLN 50 HE21 -0.01 -0.12 -0.09 -0.04 6.97 6.70 2pruA20 GLN 50 HE22 -0.01 0.06 -0.06 -0.04 7.69 7.65 2pruA20 GLU 51 H -0.00 0.26 -0.35 -0.55 8.60 7.96 2pruA20 GLU 51 HA 0.00 0.08 0.44 -0.75 4.29 4.05 2pruA20 GLU 51 HB2 0.00 0.11 0.13 -0.04 2.09 2.30 2pruA20 GLU 51 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 2pruA20 GLU 51 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 2pruA20 GLU 51 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.26 2pruA20 VAL 52 H 0.00 0.28 -0.10 -0.55 8.24 7.88 2pruA20 VAL 52 HA 0.01 0.06 0.42 -0.75 4.13 3.87 2pruA20 VAL 52 HB 0.01 0.08 0.16 -0.04 2.12 2.33 2pruA20 VAL 52 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2pruA20 VAL 52 HG23 -0.00 0.04 0.03 -0.04 0.95 0.97 2pruA20 VAL 53 H 0.01 0.64 -0.11 -0.55 8.24 8.23 2pruA20 VAL 53 HA 0.02 0.00 0.34 -0.75 4.13 3.74 2pruA20 VAL 53 HB -0.00 0.11 0.07 -0.04 2.12 2.26 2pruA20 VAL 53 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2pruA20 VAL 53 HG23 -0.00 0.05 -0.17 -0.04 0.95 0.78 2pruA20 ASP 54 H 0.00 0.48 -0.22 -0.55 8.40 8.11 2pruA20 ASP 54 HA -0.00 0.04 0.41 -0.75 4.63 4.33 2pruA20 ASP 54 HB2 -0.00 0.03 0.12 -0.04 2.71 2.81 2pruA20 ASP 54 HB3 0.00 0.15 0.14 -0.04 2.70 2.96 2pruA20 LYS 55 H 0.01 0.33 -0.24 -0.55 8.42 7.97 2pruA20 LYS 55 HA 0.02 0.05 0.46 -0.75 4.32 4.09 2pruA20 LYS 55 HB2 0.02 0.13 0.21 -0.04 1.87 2.18 2pruA20 LYS 55 HB3 0.02 -0.04 0.07 -0.04 1.79 1.79 2pruA20 LYS 55 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 2pruA20 LYS 55 HG3 0.01 0.10 0.12 -0.04 1.46 1.65 2pruA20 LYS 55 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2pruA20 LYS 55 HD3 0.00 -0.02 -0.16 -0.04 1.68 1.46 2pruA20 LYS 55 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2pruA20 LYS 55 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2pruA20 VAL 56 H 0.05 0.80 -0.04 -0.55 8.24 8.50 2pruA20 VAL 56 HA 0.20 -0.03 0.54 -0.75 4.13 4.08 2pruA20 VAL 56 HB 0.07 0.12 0.21 -0.04 2.12 2.48 2pruA20 VAL 56 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.85 2pruA20 VAL 56 HG23 0.22 0.01 0.00 -0.04 0.95 1.14 2pruA20 MET 57 H 0.01 0.72 -0.09 -0.55 8.47 8.56 2pruA20 MET 57 HA -0.05 -0.04 0.36 -0.75 4.52 4.04 2pruA20 MET 57 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 2pruA20 MET 57 HB3 -0.02 -0.04 0.04 -0.04 2.03 1.97 2pruA20 MET 57 HG2 -0.02 0.33 0.07 -0.04 2.63 2.97 2pruA20 MET 57 HG3 -0.02 -0.04 -0.02 -0.04 2.56 2.44 2pruA20 MET 57 HE3 -0.05 -0.00 -0.03 -0.04 2.10 1.98 2pruA20 GLU 58 H 0.01 0.46 -0.33 -0.55 8.60 8.19 2pruA20 GLU 58 HA -0.00 0.05 0.48 -0.75 4.29 4.06 2pruA20 GLU 58 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2pruA20 GLU 58 HB3 0.02 0.13 0.24 -0.04 1.99 2.34 2pruA20 GLU 58 HG2 0.01 -0.03 -0.19 -0.04 2.34 2.09 2pruA20 GLU 58 HG3 0.00 -0.02 0.03 -0.04 2.34 2.32 2pruA20 THR 59 H 0.05 0.65 0.01 -0.55 8.28 8.44 2pruA20 THR 59 HA 0.04 0.02 0.29 -0.75 4.39 3.98 2pruA20 THR 59 HB 0.12 -0.07 0.01 -0.04 4.32 4.35 2pruA20 THR 59 HG23 0.04 0.02 0.05 -0.04 1.22 1.29 2pruA20 LEU 60 H 0.03 0.80 -0.07 -0.55 8.37 8.58 2pruA20 LEU 60 HA -0.10 -0.09 0.32 -0.75 4.35 3.73 2pruA20 LEU 60 HB2 -0.22 0.20 0.09 -0.04 1.64 1.67 2pruA20 LEU 60 HB3 -0.12 0.07 0.08 -0.04 1.64 1.62 2pruA20 LEU 60 HG -0.22 -0.08 -0.23 -0.04 1.64 1.07 2pruA20 LEU 60 HD13 -0.80 -0.02 0.04 -0.04 0.93 0.10 2pruA20 LEU 60 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.53 2pruA20 ASP 61 H -0.04 0.41 -0.30 -0.55 8.40 7.93 2pruA20 ASP 61 HA -0.04 -0.02 0.42 -0.75 4.63 4.23 2pruA20 ASP 61 HB2 -0.04 -0.07 0.09 -0.04 2.71 2.66 2pruA20 ASP 61 HB3 -0.02 0.19 0.17 -0.04 2.70 3.00 2pruA20 ASN 62 H -0.00 0.60 -0.00 -0.55 8.53 8.57 2pruA20 ASN 62 HA -0.00 0.01 0.34 -0.75 4.76 4.35 2pruA20 ASN 62 HB2 0.00 -0.01 0.08 -0.04 2.88 2.91 2pruA20 ASN 62 HB3 0.01 -0.04 0.08 -0.04 2.79 2.80 2pruA20 ASN 62 HD21 0.00 -0.01 0.01 -0.04 7.03 7.00 2pruA20 ASN 62 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 2pruA20 ASP 63 H 0.01 0.62 -0.09 -0.55 8.40 8.40 2pruA20 ASP 63 HA 0.01 0.04 0.39 -0.75 4.63 4.32 2pruA20 ASP 63 HB2 0.04 -0.04 0.09 -0.04 2.71 2.76 2pruA20 ASP 63 HB3 0.04 0.05 0.14 -0.04 2.70 2.89 2pruA20 GLY 64 H -0.00 0.30 -0.04 -0.55 8.43 8.14 2pruA20 GLY 64 HA2 -0.02 -0.13 0.42 -0.51 4.01 3.77 2pruA20 GLY 64 HA3 -0.01 0.17 0.31 -0.51 4.01 3.98 2pruA20 ASP 65 H 0.00 0.07 0.07 -0.55 8.40 8.00 2pruA20 ASP 65 HA -0.00 0.20 0.42 -0.75 4.63 4.50 2pruA20 ASP 65 HB2 -0.00 -0.10 0.11 -0.04 2.71 2.68 2pruA20 ASP 65 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 2pruA20 GLY 66 H -0.01 0.00 -0.19 -0.55 8.43 7.68 2pruA20 GLY 66 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 2pruA20 GLY 66 HA3 -0.01 0.28 0.85 -0.51 4.01 4.63 2pruA20 GLU 67 H -0.01 0.05 0.02 -0.55 8.60 8.12 2pruA20 GLU 67 HA -0.01 0.24 0.51 -0.75 4.29 4.28 2pruA20 GLU 67 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.11 2pruA20 GLU 67 HB3 -0.02 0.19 -0.20 -0.04 1.99 1.92 2pruA20 GLU 67 HG2 -0.02 0.05 -0.25 -0.04 2.34 2.08 2pruA20 GLU 67 HG3 -0.02 -0.11 -0.33 -0.04 2.34 1.84 2pruA20 CYS 68 H -0.03 0.52 0.22 -0.55 8.50 8.66 2pruA20 CYS 68 HA 0.03 0.08 0.31 -0.75 4.58 4.25 2pruA20 CYS 68 HB2 0.03 -0.10 -0.71 -0.04 2.97 2.16 2pruA20 CYS 68 HB3 0.18 0.11 -0.22 -0.04 2.97 2.99 2pruA20 ASP 69 H 0.08 0.15 0.21 -0.55 8.40 8.29 2pruA20 ASP 69 HA -0.32 0.42 1.01 -0.75 4.63 4.99 2pruA20 ASP 69 HB2 -0.18 0.12 -0.20 -0.04 2.71 2.41 2pruA20 ASP 69 HB3 -0.22 -0.13 0.04 -0.04 2.70 2.34 2pruA20 PHE 70 H -0.41 0.30 0.19 -0.55 8.34 7.88 2pruA20 PHE 70 HA 0.21 0.13 0.40 -0.75 4.62 4.61 2pruA20 PHE 70 HB2 0.19 0.05 0.07 -0.04 3.15 3.42 2pruA20 PHE 70 HB3 0.27 0.12 0.11 -0.04 3.06 3.51 2pruA20 PHE 70 HD2 0.02 0.04 -0.07 -0.04 7.28 7.23 2pruA20 PHE 70 HE2 0.01 0.05 0.01 -0.04 7.38 7.42 2pruA20 PHE 70 HZ 0.01 0.05 0.02 -0.04 7.32 7.36 2pruA20 GLN 71 H -0.54 0.06 -0.23 -0.55 8.47 7.21 2pruA20 GLN 71 HA 0.13 0.15 0.42 -0.75 4.36 4.30 2pruA20 GLN 71 HB2 -0.17 -0.05 0.05 -0.04 2.15 1.94 2pruA20 GLN 71 HB3 -0.04 0.07 0.01 -0.04 2.02 2.03 2pruA20 GLN 71 HG2 0.03 0.06 0.02 -0.04 2.40 2.47 2pruA20 GLN 71 HG3 -0.71 -0.06 0.04 -0.04 2.39 1.62 2pruA20 GLN 71 HE21 -0.07 0.06 0.00 -0.04 6.97 6.92 2pruA20 GLN 71 HE22 -0.18 -0.00 0.01 -0.04 7.69 7.48 2pruA20 GLU 72 H 0.09 0.11 -0.21 -0.55 8.60 8.03 2pruA20 GLU 72 HA 0.17 0.10 0.46 -0.75 4.29 4.25 2pruA20 GLU 72 HB2 0.25 -0.07 0.19 -0.04 2.09 2.42 2pruA20 GLU 72 HB3 0.46 0.06 0.07 -0.04 1.99 2.54 2pruA20 GLU 72 HG2 0.18 0.08 0.02 -0.04 2.34 2.57 2pruA20 GLU 72 HG3 0.08 -0.07 0.06 -0.04 2.34 2.37 2pruA20 PHE 73 H 0.57 0.42 -0.09 -0.55 8.34 8.69 2pruA20 PHE 73 HA 0.13 0.03 0.46 -0.75 4.62 4.49 2pruA20 PHE 73 HB2 0.27 0.05 0.14 -0.04 3.15 3.57 2pruA20 PHE 73 HB3 0.14 0.06 -0.03 -0.04 3.06 3.19 2pruA20 PHE 73 HD2 0.08 0.04 -0.01 -0.04 7.28 7.35 2pruA20 PHE 73 HE2 -0.06 -0.01 -0.16 -0.04 7.38 7.10 2pruA20 PHE 73 HZ -0.05 0.07 -0.17 -0.04 7.32 7.14 2pruA20 MET 74 H 0.30 0.46 -0.24 -0.55 8.47 8.44 2pruA20 MET 74 HA 0.15 0.06 0.42 -0.75 4.52 4.39 2pruA20 MET 74 HB2 0.18 0.02 0.11 -0.04 2.15 2.41 2pruA20 MET 74 HB3 0.15 0.10 0.20 -0.04 2.03 2.44 2pruA20 MET 74 HG2 0.10 -0.01 -0.02 -0.04 2.63 2.65 2pruA20 MET 74 HG3 0.08 -0.02 -0.26 -0.04 2.56 2.32 2pruA20 MET 74 HE3 0.08 -0.01 0.04 -0.04 2.10 2.17 2pruA20 ALA 75 H 0.11 0.57 -0.07 -0.55 8.40 8.46 2pruA20 ALA 75 HA -0.03 0.01 0.29 -0.75 4.34 3.86 2pruA20 ALA 75 HB3 -0.16 0.01 0.14 -0.04 1.41 1.36 2pruA20 PHE 76 H 0.16 0.72 0.02 -0.55 8.34 8.69 2pruA20 PHE 76 HA -0.02 0.01 0.23 -0.75 4.62 4.09 2pruA20 PHE 76 HB2 -0.07 0.10 0.13 -0.04 3.15 3.26 2pruA20 PHE 76 HB3 -0.06 -0.01 0.02 -0.04 3.06 2.97 2pruA20 PHE 76 HD2 -0.03 0.13 0.06 -0.04 7.28 7.40 2pruA20 PHE 76 HE2 -0.02 -0.03 0.04 -0.04 7.38 7.32 2pruA20 PHE 76 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 2pruA20 VAL 77 H 0.12 0.38 -0.14 -0.55 8.24 8.05 2pruA20 VAL 77 HA 0.05 0.05 0.56 -0.75 4.13 4.03 2pruA20 VAL 77 HB 0.03 -0.04 0.09 -0.04 2.12 2.17 2pruA20 VAL 77 HG13 0.08 0.15 0.09 -0.04 0.97 1.24 2pruA20 VAL 77 HG23 0.03 0.00 -0.01 -0.04 0.95 0.94 2pruA20 ALA 78 H 0.04 0.57 -0.08 -0.55 8.40 8.38 2pruA20 ALA 78 HA 0.00 0.07 0.48 -0.75 4.34 4.14 2pruA20 ALA 78 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2pruA20 MET 79 H -0.02 0.72 -0.06 -0.55 8.47 8.57 2pruA20 MET 79 HA -0.05 -0.05 0.58 -0.75 4.52 4.26 2pruA20 MET 79 HB2 -0.07 -0.04 0.05 -0.04 2.15 2.05 2pruA20 MET 79 HB3 -0.10 0.03 0.10 -0.04 2.03 2.02 2pruA20 MET 79 HG2 -0.05 0.20 0.17 -0.04 2.63 2.90 2pruA20 MET 79 HG3 -0.03 -0.03 -0.07 -0.04 2.56 2.39 2pruA20 MET 79 HE3 -0.11 -0.00 -0.05 -0.04 2.10 1.90 2pruA20 VAL 80 H 0.00 0.39 -0.21 -0.55 8.24 7.87 2pruA20 VAL 80 HA -0.00 0.05 0.34 -0.75 4.13 3.76 2pruA20 VAL 80 HB 0.00 -0.12 0.07 -0.04 2.12 2.04 2pruA20 VAL 80 HG13 0.04 0.02 -0.02 -0.04 0.97 0.97 2pruA20 VAL 80 HG23 0.02 0.04 0.14 -0.04 0.95 1.11 2pruA20 THR 81 H -0.00 0.50 0.00 -0.55 8.28 8.22 2pruA20 THR 81 HA -0.04 0.01 0.48 -0.75 4.39 4.09 2pruA20 THR 81 HB -0.00 0.06 0.11 -0.04 4.32 4.45 2pruA20 THR 81 HG23 0.00 0.00 -0.01 -0.04 1.22 1.18 2pruA20 THR 82 H -0.03 0.25 -0.21 -0.55 8.28 7.74 2pruA20 THR 82 HA -0.07 0.24 0.78 -0.75 4.39 4.58 2pruA20 THR 82 HB -0.08 0.17 0.24 -0.04 4.32 4.61 2pruA20 THR 82 HG23 -0.30 -0.02 -0.14 -0.04 1.22 0.71 2pruA20 ALA 83 H -0.08 0.72 0.31 -0.55 8.40 8.81 2pruA20 ALA 83 HA -0.17 -0.01 0.27 -0.75 4.34 3.68 2pruA20 ALA 83 HB3 -0.06 0.02 0.14 -0.04 1.41 1.47 2pruA20 CYS 84 H -0.03 0.46 -0.08 -0.55 8.50 8.31 2pruA20 CYS 84 HA -0.02 0.10 0.55 -0.75 4.58 4.46 2pruA20 CYS 84 HB2 0.01 0.10 0.01 -0.04 2.97 3.04 2pruA20 CYS 84 HB3 0.01 -0.02 0.09 -0.04 2.97 3.00 2pruA20 HIS 85 H 0.03 0.15 -0.63 -0.55 8.41 7.41 2pruA20 HIS 85 HA -0.01 0.13 0.69 -0.75 4.63 4.69 2pruA20 HIS 85 HB2 -0.01 -0.08 -0.09 -0.04 3.26 3.04 2pruA20 HIS 85 HB3 -0.04 0.17 0.05 -0.04 3.20 3.34 2pruA20 HIS 85 HD2 0.03 -0.02 0.02 -0.04 6.97 6.96 2pruA20 HIS 85 HE1 0.06 0.14 -0.12 -0.04 7.75 7.78 2pruA20 GLU 86 H -0.12 0.51 -0.04 -0.55 8.60 8.41 2pruA20 GLU 86 HA -0.33 0.06 0.36 -0.75 4.29 3.62 2pruA20 GLU 86 HB2 -0.06 0.15 -0.49 -0.04 2.09 1.65 2pruA20 GLU 86 HB3 0.04 -0.19 0.10 -0.04 1.99 1.90 2pruA20 GLU 86 HG2 -0.08 0.13 0.06 -0.04 2.34 2.40 2pruA20 GLU 86 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 2pruA20 PHE 87 H -0.18 0.21 0.16 -0.55 8.34 7.97 2pruA20 PHE 87 HA 0.13 0.04 0.47 -0.75 4.62 4.51 2pruA20 PHE 87 HB2 0.08 0.06 0.05 -0.04 3.15 3.29 2pruA20 PHE 87 HB3 0.09 0.03 0.12 -0.04 3.06 3.26 2pruA20 PHE 87 HD2 0.03 0.00 0.04 -0.04 7.28 7.30 2pruA20 PHE 87 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.33 2pruA20 PHE 87 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 2pruA20 PHE 88 H 0.22 -0.02 -0.34 -0.55 8.34 7.65 2pruA20 PHE 88 HA 0.04 0.09 0.37 -0.75 4.62 4.38 2pruA20 PHE 88 HB2 0.02 -0.05 0.06 -0.04 3.15 3.14 2pruA20 PHE 88 HB3 -0.04 0.06 0.03 -0.04 3.06 3.06 2pruA20 PHE 88 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 2pruA20 PHE 88 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2pruA20 PHE 88 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 2pruA20 GLU 89 H -0.01 0.26 -0.22 -0.55 8.60 8.08 2pruA20 GLU 89 HA -0.16 0.18 0.82 -0.75 4.29 4.38 2pruA20 GLU 89 HB2 -0.81 0.30 0.11 -0.04 2.09 1.65 2pruA20 GLU 89 HB3 -0.32 -0.05 0.11 -0.04 1.99 1.68 2pruA20 GLU 89 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 2pruA20 GLU 89 HG3 0.18 -0.09 -0.06 -0.04 2.34 2.33 2pruA20 HIS 90 H 0.04 0.05 -0.36 -0.55 8.41 7.60 2pruA20 HIS 90 HA 0.10 0.16 0.75 -0.75 4.63 4.89 2pruA20 HIS 90 HB2 0.11 0.10 0.03 -0.04 3.26 3.45 2pruA20 HIS 90 HB3 0.12 -0.22 0.20 -0.04 3.20 3.26 2pruA20 HIS 90 HD2 0.11 0.05 -0.03 -0.04 6.97 7.06 2pruA20 HIS 90 HE1 0.09 -0.02 -0.04 -0.04 7.75 7.74 2pruA20 GLU 91 H 0.28 0.09 0.05 -0.55 8.60 8.47 2pruA20 GLU 91 HA -0.04 0.13 0.28 -0.75 4.29 3.90 2pruA20 GLU 91 HB2 -0.28 0.31 -0.25 -0.04 2.09 1.83 2pruA20 GLU 91 HB3 -0.45 -0.07 -0.22 -0.04 1.99 1.21 2pruA20 GLU 91 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.22 2pruA20 GLU 91 HG3 -0.07 0.03 0.04 -0.04 2.34 2.30