============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 8 0.840 4.126 -8.156 -12.624 -99.200 -91.000 TYR 10 0.840 -1.147 -2.454 -12.642 -99.200 -91.000 TYR 14 0.840 -11.387 11.393 -14.746 -99.200 -91.000 TYR 16 0.840 -6.751 9.078 -4.374 -99.200 -91.000 HIS 27 0.900 0.643 13.272 -9.875 -99.200 -91.000 PHE 44 1.000 -3.859 -10.065 -4.711 -99.200 -91.000 TRP 57 1.040 -6.813 -0.531 -0.812 -99.200 -91.000 TRP6 57 1.020 -6.136 1.670 -1.179 -99.200 -91.000 TYR 61 0.840 8.464 1.187 -8.612 -99.200 -91.000 PHE 71 1.000 -1.719 1.503 -7.482 -99.200 -91.000 TYR 75 0.840 -10.511 7.251 -8.854 -99.200 -91.000 TYR 78 0.840 -2.207 -5.823 -16.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnjA1 GLY 1 HA2 0.00 0.02 0.21 -0.51 4.01 3.74 1pnjA1 GLY 1 HA3 0.00 -0.00 0.16 -0.51 4.01 3.65 1pnjA1 SER 1 H 0.00 0.17 0.08 -0.55 8.46 8.17 1pnjA1 SER 1 HA 0.00 0.06 0.41 -0.75 4.49 4.21 1pnjA1 SER 1 HB2 0.01 0.00 0.05 -0.04 3.95 3.97 1pnjA1 SER 1 HB3 0.01 0.01 0.02 -0.04 3.93 3.92 1pnjA1 MET 1 H 0.00 0.11 -0.49 -0.55 8.47 7.54 1pnjA1 MET 1 HA 0.00 -0.00 0.21 -0.75 4.52 3.97 1pnjA1 MET 1 HB2 0.00 0.10 -0.29 -0.04 2.15 1.92 1pnjA1 MET 1 HB3 0.00 0.10 0.19 -0.04 2.03 2.28 1pnjA1 MET 1 HG2 -0.00 -0.02 0.04 -0.04 2.63 2.60 1pnjA1 MET 1 HG3 -0.00 -0.03 0.10 -0.04 2.56 2.58 1pnjA1 MET 1 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1pnjA1 SER 2 H 0.00 0.13 -0.06 -0.55 8.46 7.98 1pnjA1 SER 2 HA -0.00 0.11 0.64 -0.75 4.49 4.48 1pnjA1 SER 2 HB2 0.01 0.08 -0.08 -0.04 3.95 3.92 1pnjA1 SER 2 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1pnjA1 ALA 3 H -0.01 0.13 0.09 -0.55 8.40 8.07 1pnjA1 ALA 3 HA -0.01 0.07 0.48 -0.75 4.34 4.13 1pnjA1 ALA 3 HB3 -0.02 0.06 0.00 -0.04 1.41 1.41 1pnjA1 GLU 4 H 0.00 0.15 0.05 -0.55 8.60 8.25 1pnjA1 GLU 4 HA -0.00 0.16 0.59 -0.75 4.29 4.28 1pnjA1 GLU 4 HB2 0.02 -0.01 0.19 -0.04 2.09 2.25 1pnjA1 GLU 4 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1pnjA1 GLU 4 HG2 0.03 -0.01 0.07 -0.04 2.34 2.38 1pnjA1 GLU 4 HG3 0.05 0.02 -0.05 -0.04 2.34 2.32 1pnjA1 GLY 5 H -0.02 0.27 -0.66 -0.55 8.43 7.47 1pnjA1 GLY 5 HA2 -0.24 -0.05 0.15 -0.51 4.01 3.36 1pnjA1 GLY 5 HA3 -0.22 0.28 0.32 -0.51 4.01 3.88 1pnjA1 TYR 6 H -0.72 0.37 0.12 -0.55 8.29 7.52 1pnjA1 TYR 6 HA -0.04 0.12 0.83 -0.75 4.56 4.71 1pnjA1 TYR 6 HB2 0.20 -0.05 -0.02 -0.04 3.06 3.16 1pnjA1 TYR 6 HB3 0.09 0.15 0.20 -0.04 2.98 3.37 1pnjA1 TYR 6 HD2 0.12 -0.11 -0.02 -0.04 7.15 7.09 1pnjA1 TYR 6 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.82 1pnjA1 GLN 7 H -0.15 0.58 0.31 -0.55 8.47 8.66 1pnjA1 GLN 7 HA 0.07 0.35 1.05 -0.75 4.36 5.07 1pnjA1 GLN 7 HB2 -0.14 -0.07 0.07 -0.04 2.15 1.97 1pnjA1 GLN 7 HB3 -0.09 0.05 0.07 -0.04 2.02 2.00 1pnjA1 GLN 7 HG2 -0.06 0.15 -0.04 -0.04 2.40 2.41 1pnjA1 GLN 7 HG3 -0.04 -0.07 -0.49 -0.04 2.39 1.75 1pnjA1 GLN 7 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.84 1pnjA1 GLN 7 HE22 -0.04 -0.02 -0.11 -0.04 7.69 7.47 1pnjA1 TYR 8 H 0.07 0.55 0.36 -0.55 8.29 8.72 1pnjA1 TYR 8 HA -0.06 0.15 0.75 -0.75 4.56 4.65 1pnjA1 TYR 8 HB2 -0.06 -0.02 -0.09 -0.04 3.06 2.85 1pnjA1 TYR 8 HB3 0.02 -0.06 -0.19 -0.04 2.98 2.70 1pnjA1 TYR 8 HD2 0.10 -0.01 -0.35 -0.04 7.15 6.85 1pnjA1 TYR 8 HE2 0.22 -0.03 -0.22 -0.04 6.85 6.77 1pnjA1 ARG 9 H 0.06 0.50 0.12 -0.55 8.46 8.59 1pnjA1 ARG 9 HA -0.03 0.11 0.88 -0.75 4.34 4.55 1pnjA1 ARG 9 HB2 -0.04 -0.04 -0.07 -0.04 1.90 1.70 1pnjA1 ARG 9 HB3 -0.01 0.08 0.12 -0.04 1.80 1.94 1pnjA1 ARG 9 HG2 -0.02 0.18 -0.15 -0.04 1.67 1.64 1pnjA1 ARG 9 HG3 -0.03 -0.06 -0.07 -0.04 1.67 1.47 1pnjA1 ARG 9 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.07 1pnjA1 ARG 9 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.11 1pnjA1 ALA 10 H -0.05 0.42 0.11 -0.55 8.40 8.33 1pnjA1 ALA 10 HA 0.01 0.01 0.54 -0.75 4.34 4.15 1pnjA1 ALA 10 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1pnjA1 LEU 11 H 0.11 0.46 0.37 -0.55 8.37 8.76 1pnjA1 LEU 11 HA 0.02 0.13 0.72 -0.75 4.35 4.46 1pnjA1 LEU 11 HB2 0.08 0.01 -0.25 -0.04 1.64 1.43 1pnjA1 LEU 11 HB3 0.16 0.00 -0.00 -0.04 1.64 1.76 1pnjA1 LEU 11 HG 0.10 -0.05 -0.01 -0.04 1.64 1.64 1pnjA1 LEU 11 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 1pnjA1 LEU 11 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.86 1pnjA1 TYR 12 H 0.27 0.22 0.21 -0.55 8.29 8.44 1pnjA1 TYR 12 HA 0.10 0.10 0.69 -0.75 4.56 4.69 1pnjA1 TYR 12 HB2 0.26 -0.02 -0.08 -0.04 3.06 3.18 1pnjA1 TYR 12 HB3 0.31 0.09 -0.12 -0.04 2.98 3.22 1pnjA1 TYR 12 HD2 0.07 -0.02 -0.06 -0.04 7.15 7.10 1pnjA1 TYR 12 HE2 0.04 -0.02 0.01 -0.04 6.85 6.84 1pnjA1 ASP 13 H 0.19 0.11 0.07 -0.55 8.40 8.22 1pnjA1 ASP 13 HA 0.12 0.09 0.44 -0.75 4.63 4.53 1pnjA1 ASP 13 HB2 0.09 -0.08 0.12 -0.04 2.71 2.79 1pnjA1 ASP 13 HB3 0.14 -0.01 0.15 -0.04 2.70 2.94 1pnjA1 TYR 14 H 0.13 0.35 0.23 -0.55 8.29 8.45 1pnjA1 TYR 14 HA -0.13 0.10 0.83 -0.75 4.56 4.60 1pnjA1 TYR 14 HB2 -0.61 0.02 -0.01 -0.04 3.06 2.41 1pnjA1 TYR 14 HB3 -0.18 -0.02 0.12 -0.04 2.98 2.86 1pnjA1 TYR 14 HD2 -0.20 -0.05 -0.05 -0.04 7.15 6.81 1pnjA1 TYR 14 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.76 1pnjA1 LYS 15 H -0.44 0.14 0.14 -0.55 8.42 7.70 1pnjA1 LYS 15 HA -0.21 0.08 0.83 -0.75 4.32 4.27 1pnjA1 LYS 15 HB2 -0.20 -0.01 0.09 -0.04 1.87 1.70 1pnjA1 LYS 15 HB3 -0.20 0.08 -0.10 -0.04 1.79 1.53 1pnjA1 LYS 15 HG2 -0.08 0.00 0.06 -0.04 1.46 1.40 1pnjA1 LYS 15 HG3 -0.07 0.00 -0.04 -0.04 1.46 1.31 1pnjA1 LYS 15 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 1pnjA1 LYS 15 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.58 1pnjA1 LYS 15 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1pnjA1 LYS 15 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1pnjA1 LYS 16 H -0.15 0.11 0.07 -0.55 8.42 7.90 1pnjA1 LYS 16 HA -0.08 0.06 0.58 -0.75 4.32 4.13 1pnjA1 LYS 16 HB2 0.07 0.13 -0.22 -0.04 1.87 1.82 1pnjA1 LYS 16 HB3 0.09 0.10 -0.47 -0.04 1.79 1.47 1pnjA1 LYS 16 HG2 0.03 -0.06 -0.12 -0.04 1.46 1.28 1pnjA1 LYS 16 HG3 -0.03 -0.08 0.10 -0.04 1.46 1.41 1pnjA1 LYS 16 HD2 0.01 -0.04 -0.35 -0.04 1.69 1.27 1pnjA1 LYS 16 HD3 0.03 0.19 -0.11 -0.04 1.68 1.74 1pnjA1 LYS 16 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1pnjA1 LYS 16 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1pnjA1 GLU 17 H 0.07 0.11 0.19 -0.55 8.60 8.42 1pnjA1 GLU 17 HA -0.01 0.21 0.75 -0.75 4.29 4.49 1pnjA1 GLU 17 HB2 0.00 0.04 -0.01 -0.04 2.09 2.08 1pnjA1 GLU 17 HB3 0.07 -0.02 -0.00 -0.04 1.99 2.00 1pnjA1 GLU 17 HG2 0.01 -0.01 0.13 -0.04 2.34 2.43 1pnjA1 GLU 17 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1pnjA1 ARG 18 H 0.08 0.00 0.10 -0.55 8.46 8.08 1pnjA1 ARG 18 HA 0.02 0.21 0.87 -0.75 4.34 4.69 1pnjA1 ARG 18 HB2 0.04 0.06 -0.01 -0.04 1.90 1.96 1pnjA1 ARG 18 HB3 0.03 -0.07 0.08 -0.04 1.80 1.80 1pnjA1 ARG 18 HG2 -0.05 0.06 0.03 -0.04 1.67 1.66 1pnjA1 ARG 18 HG3 -0.02 -0.16 0.14 -0.04 1.67 1.59 1pnjA1 ARG 18 HD2 0.00 0.11 0.08 -0.04 3.22 3.37 1pnjA1 ARG 18 HD3 -0.02 0.03 0.01 -0.04 3.22 3.21 1pnjA1 GLU 19 H 0.01 0.20 0.15 -0.55 8.60 8.41 1pnjA1 GLU 19 HA 0.02 0.17 0.52 -0.75 4.29 4.24 1pnjA1 GLU 19 HB2 -0.00 -0.04 0.11 -0.04 2.09 2.11 1pnjA1 GLU 19 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 1pnjA1 GLU 19 HG2 0.01 0.05 0.05 -0.04 2.34 2.40 1pnjA1 GLU 19 HG3 0.00 -0.04 0.04 -0.04 2.34 2.31 1pnjA1 GLU 20 H -0.01 -0.07 -0.35 -0.55 8.60 7.63 1pnjA1 GLU 20 HA -0.01 0.17 0.58 -0.75 4.29 4.27 1pnjA1 GLU 20 HB2 -0.07 -0.07 0.07 -0.04 2.09 1.98 1pnjA1 GLU 20 HB3 -0.12 0.01 -0.07 -0.04 1.99 1.76 1pnjA1 GLU 20 HG2 -0.05 0.02 0.02 -0.04 2.34 2.29 1pnjA1 GLU 20 HG3 -0.11 -0.00 0.01 -0.04 2.34 2.20 1pnjA1 ASP 21 H 0.05 0.10 -0.33 -0.55 8.40 7.67 1pnjA1 ASP 21 HA 0.15 0.17 0.84 -0.75 4.63 5.04 1pnjA1 ASP 21 HB2 0.17 -0.16 0.10 -0.04 2.71 2.77 1pnjA1 ASP 21 HB3 0.23 -0.06 0.03 -0.04 2.70 2.86 1pnjA1 ILE 22 H 0.20 0.24 0.15 -0.55 8.25 8.28 1pnjA1 ILE 22 HA 0.09 0.19 0.77 -0.75 4.18 4.48 1pnjA1 ILE 22 HB 0.08 -0.02 0.01 -0.04 1.89 1.91 1pnjA1 ILE 22 HG12 0.13 -0.03 -0.19 -0.04 1.49 1.36 1pnjA1 ILE 22 HG13 0.12 0.02 -0.20 -0.04 1.21 1.10 1pnjA1 ILE 22 HG23 0.08 0.05 -0.32 -0.04 0.93 0.69 1pnjA1 ILE 22 HD13 0.03 -0.02 -0.25 -0.04 0.88 0.59 1pnjA1 ASP 23 H 0.09 0.12 0.12 -0.55 8.40 8.19 1pnjA1 ASP 23 HA 0.09 0.03 0.49 -0.75 4.63 4.49 1pnjA1 ASP 23 HB2 0.19 -0.01 0.13 -0.04 2.71 2.98 1pnjA1 ASP 23 HB3 0.19 0.04 0.02 -0.04 2.70 2.91 1pnjA1 LEU 24 H 0.14 0.52 0.35 -0.55 8.37 8.83 1pnjA1 LEU 24 HA -0.30 0.08 0.88 -0.75 4.35 4.26 1pnjA1 LEU 24 HB2 0.20 -0.01 0.22 -0.04 1.64 2.01 1pnjA1 LEU 24 HB3 -0.02 0.02 0.06 -0.04 1.64 1.66 1pnjA1 LEU 24 HG 0.20 0.16 -0.31 -0.04 1.64 1.65 1pnjA1 LEU 24 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.78 1pnjA1 LEU 24 HD23 -0.13 -0.00 -0.21 -0.04 0.89 0.51 1pnjA1 HIS 25 H -0.41 0.17 0.16 -0.55 8.41 7.78 1pnjA1 HIS 25 HA 0.02 0.12 0.78 -0.75 4.63 4.80 1pnjA1 HIS 25 HB2 -0.00 0.14 0.02 -0.04 3.26 3.38 1pnjA1 HIS 25 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 1pnjA1 HIS 25 HD2 -0.01 0.03 -0.08 -0.04 6.97 6.87 1pnjA1 HIS 25 HE1 0.01 -0.00 -0.28 -0.04 7.75 7.44 1pnjA1 LEU 26 H 0.10 0.12 0.10 -0.55 8.37 8.15 1pnjA1 LEU 26 HA -0.01 0.17 0.44 -0.75 4.35 4.20 1pnjA1 LEU 26 HB2 0.00 0.00 0.06 -0.04 1.64 1.67 1pnjA1 LEU 26 HB3 -0.03 0.06 0.00 -0.04 1.64 1.62 1pnjA1 LEU 26 HG -0.01 -0.11 -0.23 -0.04 1.64 1.24 1pnjA1 LEU 26 HD13 -0.05 0.01 0.01 -0.04 0.93 0.87 1pnjA1 LEU 26 HD23 -0.16 0.04 -0.13 -0.04 0.89 0.60 1pnjA1 GLY 27 H -0.02 0.25 0.06 -0.55 8.43 8.17 1pnjA1 GLY 27 HA2 -0.02 0.06 0.30 -0.51 4.01 3.84 1pnjA1 GLY 27 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 1pnjA1 ASP 28 H -0.03 0.08 -1.13 -0.55 8.40 6.77 1pnjA1 ASP 28 HA -0.04 0.03 0.46 -0.75 4.63 4.32 1pnjA1 ASP 28 HB2 -0.12 0.11 -0.12 -0.04 2.71 2.54 1pnjA1 ASP 28 HB3 -0.18 -0.03 -0.02 -0.04 2.70 2.42 1pnjA1 ILE 29 H -0.05 0.17 0.29 -0.55 8.25 8.11 1pnjA1 ILE 29 HA -0.07 0.19 0.97 -0.75 4.18 4.52 1pnjA1 ILE 29 HB -0.05 -0.04 0.19 -0.04 1.89 1.96 1pnjA1 ILE 29 HG12 -0.05 0.10 0.03 -0.04 1.49 1.53 1pnjA1 ILE 29 HG13 -0.05 -0.06 -0.14 -0.04 1.21 0.92 1pnjA1 ILE 29 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.75 1pnjA1 ILE 29 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 1pnjA1 LEU 30 H -0.08 0.44 0.27 -0.55 8.37 8.45 1pnjA1 LEU 30 HA -0.22 0.22 0.95 -0.75 4.35 4.54 1pnjA1 LEU 30 HB2 -0.23 -0.07 -0.03 -0.04 1.64 1.27 1pnjA1 LEU 30 HB3 -0.28 0.03 -0.13 -0.04 1.64 1.22 1pnjA1 LEU 30 HG -0.31 0.02 -0.32 -0.04 1.64 0.98 1pnjA1 LEU 30 HD13 -0.26 -0.01 -0.41 -0.04 0.93 0.20 1pnjA1 LEU 30 HD23 -1.20 0.01 -0.24 -0.04 0.89 -0.59 1pnjA1 THR 31 H -0.51 0.46 0.35 -0.55 8.28 8.04 1pnjA1 THR 31 HA -0.09 0.28 0.94 -0.75 4.39 4.77 1pnjA1 THR 31 HB -0.63 -0.00 0.08 -0.04 4.32 3.72 1pnjA1 THR 31 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 1pnjA1 VAL 32 H -0.04 0.43 0.20 -0.55 8.24 8.29 1pnjA1 VAL 32 HA 0.08 0.17 0.89 -0.75 4.13 4.52 1pnjA1 VAL 32 HB 0.05 0.04 0.19 -0.04 2.12 2.35 1pnjA1 VAL 32 HG13 0.11 0.02 0.13 -0.04 0.97 1.20 1pnjA1 VAL 32 HG23 0.27 -0.02 -0.22 -0.04 0.95 0.93 1pnjA1 ASN 33 H -0.00 0.09 0.16 -0.55 8.53 8.24 1pnjA1 ASN 33 HA -0.06 0.27 0.76 -0.75 4.76 4.98 1pnjA1 ASN 33 HB2 0.03 0.08 0.14 -0.04 2.88 3.10 1pnjA1 ASN 33 HB3 -0.00 -0.24 -0.02 -0.04 2.79 2.49 1pnjA1 ASN 33 HD21 0.04 0.04 0.05 -0.04 7.03 7.12 1pnjA1 ASN 33 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 1pnjA1 LYS 34 H -0.09 -0.01 0.18 -0.55 8.42 7.95 1pnjA1 LYS 34 HA -0.36 0.10 0.65 -0.75 4.32 3.96 1pnjA1 LYS 34 HB2 -0.00 0.05 -0.12 -0.04 1.87 1.76 1pnjA1 LYS 34 HB3 -0.07 0.06 -0.21 -0.04 1.79 1.53 1pnjA1 LYS 34 HG2 -0.06 0.17 0.04 -0.04 1.46 1.57 1pnjA1 LYS 34 HG3 -0.02 -0.17 0.13 -0.04 1.46 1.35 1pnjA1 LYS 34 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1pnjA1 LYS 34 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 1pnjA1 LYS 34 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1pnjA1 LYS 34 HE3 -0.00 0.11 0.03 -0.04 2.99 3.08 1pnjA1 GLY 35 H 0.03 -0.04 0.09 -0.55 8.43 7.96 1pnjA1 GLY 35 HA2 0.16 0.16 0.52 -0.51 4.01 4.34 1pnjA1 GLY 35 HA3 0.08 0.12 0.37 -0.51 4.01 4.07 1pnjA1 SER 36 H 0.11 0.08 -0.12 -0.55 8.46 7.98 1pnjA1 SER 36 HA 0.08 0.19 0.46 -0.75 4.49 4.46 1pnjA1 SER 36 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 1pnjA1 SER 36 HB3 0.05 0.20 0.04 -0.04 3.93 4.17 1pnjA1 LEU 37 H 0.14 0.27 -0.06 -0.55 8.37 8.18 1pnjA1 LEU 37 HA 0.17 0.09 0.48 -0.75 4.35 4.34 1pnjA1 LEU 37 HB2 0.12 0.07 0.05 -0.04 1.64 1.83 1pnjA1 LEU 37 HB3 0.13 0.12 -0.12 -0.04 1.64 1.73 1pnjA1 LEU 37 HG 0.16 0.03 -0.03 -0.04 1.64 1.77 1pnjA1 LEU 37 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 1pnjA1 LEU 37 HD23 0.08 -0.02 0.04 -0.04 0.89 0.95 1pnjA1 VAL 38 H 0.09 0.09 -0.42 -0.55 8.24 7.45 1pnjA1 VAL 38 HA 0.10 0.05 0.51 -0.75 4.13 4.03 1pnjA1 VAL 38 HB 0.06 0.03 -0.03 -0.04 2.12 2.14 1pnjA1 VAL 38 HG13 0.04 0.02 0.05 -0.04 0.97 1.04 1pnjA1 VAL 38 HG23 0.06 0.03 0.01 -0.04 0.95 1.01 1pnjA1 ALA 39 H 0.09 0.38 -0.51 -0.55 8.40 7.81 1pnjA1 ALA 39 HA 0.06 0.08 0.50 -0.75 4.34 4.22 1pnjA1 ALA 39 HB3 0.07 0.03 0.10 -0.04 1.41 1.58 1pnjA1 LEU 40 H 0.11 0.26 -0.35 -0.55 8.37 7.85 1pnjA1 LEU 40 HA 0.09 0.22 0.79 -0.75 4.35 4.69 1pnjA1 LEU 40 HB2 0.11 -0.03 0.09 -0.04 1.64 1.77 1pnjA1 LEU 40 HB3 0.09 0.04 0.12 -0.04 1.64 1.84 1pnjA1 LEU 40 HG 0.04 -0.09 -0.31 -0.04 1.64 1.24 1pnjA1 LEU 40 HD13 -0.14 -0.03 0.03 -0.04 0.93 0.75 1pnjA1 LEU 40 HD23 -0.01 0.00 0.08 -0.04 0.89 0.92 1pnjA1 GLY 41 H 0.12 0.10 -0.13 -0.55 8.43 7.97 1pnjA1 GLY 41 HA2 0.08 0.04 0.34 -0.51 4.01 3.96 1pnjA1 GLY 41 HA3 0.08 0.13 0.64 -0.51 4.01 4.35 1pnjA1 PHE 42 H 0.27 0.06 -0.06 -0.55 8.34 8.06 1pnjA1 PHE 42 HA 0.01 0.18 0.55 -0.75 4.62 4.61 1pnjA1 PHE 42 HB2 0.03 0.09 0.07 -0.04 3.15 3.29 1pnjA1 PHE 42 HB3 0.02 -0.17 -0.05 -0.04 3.06 2.82 1pnjA1 PHE 42 HD2 0.01 -0.05 -0.10 -0.04 7.28 7.10 1pnjA1 PHE 42 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 1pnjA1 PHE 42 HZ -0.00 -0.04 0.03 -0.04 7.32 7.27 1pnjA1 SER 43 H -0.07 0.13 0.09 -0.55 8.46 8.06 1pnjA1 SER 43 HA 0.06 0.12 0.55 -0.75 4.49 4.46 1pnjA1 SER 43 HB2 -0.01 0.07 -0.31 -0.04 3.95 3.66 1pnjA1 SER 43 HB3 -0.04 0.03 0.03 -0.04 3.93 3.91 1pnjA1 ASP 44 H 0.13 -0.06 0.05 -0.55 8.40 7.98 1pnjA1 ASP 44 HA 0.01 0.28 0.79 -0.75 4.63 4.96 1pnjA1 ASP 44 HB2 0.18 -0.08 0.16 -0.04 2.71 2.92 1pnjA1 ASP 44 HB3 0.08 -0.14 0.03 -0.04 2.70 2.64 1pnjA1 GLY 45 H 0.10 -0.08 0.07 -0.55 8.43 7.98 1pnjA1 GLY 45 HA2 0.01 -0.01 0.20 -0.51 4.01 3.70 1pnjA1 GLY 45 HA3 0.00 0.29 0.64 -0.51 4.01 4.43 1pnjA1 GLN 46 H 0.03 -0.13 -0.11 -0.55 8.47 7.71 1pnjA1 GLN 46 HA -0.06 0.22 0.33 -0.75 4.36 4.10 1pnjA1 GLN 46 HB2 0.02 -0.00 0.06 -0.04 2.15 2.19 1pnjA1 GLN 46 HB3 -0.04 -0.21 0.11 -0.04 2.02 1.84 1pnjA1 GLN 46 HG2 -0.09 0.05 -0.09 -0.04 2.40 2.23 1pnjA1 GLN 46 HG3 -0.03 0.09 -0.04 -0.04 2.39 2.37 1pnjA1 GLN 46 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 1pnjA1 GLN 46 HE22 -0.02 0.06 -0.02 -0.04 7.69 7.67 1pnjA1 GLU 47 H -0.09 -0.01 -0.00 -0.55 8.60 7.94 1pnjA1 GLU 47 HA -0.13 -0.04 0.25 -0.75 4.29 3.61 1pnjA1 GLU 47 HB2 -0.20 -0.14 -0.32 -0.04 2.09 1.39 1pnjA1 GLU 47 HB3 -0.27 0.26 -0.03 -0.04 1.99 1.92 1pnjA1 GLU 47 HG2 -0.82 0.02 -0.01 -0.04 2.34 1.49 1pnjA1 GLU 47 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 1pnjA1 ALA 48 H -0.32 -0.19 -0.09 -0.55 8.40 7.26 1pnjA1 ALA 48 HA -2.27 0.08 0.39 -0.75 4.34 1.78 1pnjA1 ALA 48 HB3 -0.41 0.07 -0.20 -0.04 1.41 0.83 1pnjA1 LYS 49 H -0.19 -0.09 -0.02 -0.55 8.42 7.56 1pnjA1 LYS 49 HA -0.06 0.30 0.88 -0.75 4.32 4.69 1pnjA1 LYS 49 HB2 -0.07 -0.03 0.11 -0.04 1.87 1.84 1pnjA1 LYS 49 HB3 -0.04 -0.07 0.17 -0.04 1.79 1.81 1pnjA1 LYS 49 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 1pnjA1 LYS 49 HG3 -0.04 0.10 0.05 -0.04 1.46 1.53 1pnjA1 LYS 49 HD2 -0.12 -0.11 -0.51 -0.04 1.69 0.91 1pnjA1 LYS 49 HD3 -0.07 -0.01 -0.10 -0.04 1.68 1.46 1pnjA1 LYS 49 HE2 -0.04 0.09 -0.08 -0.04 2.99 2.92 1pnjA1 LYS 49 HE3 -0.05 0.03 -0.08 -0.04 2.99 2.85 1pnjA1 PRO 50 HA -0.01 -0.04 0.41 -0.51 4.44 4.29 1pnjA1 PRO 50 HB2 0.04 0.32 -0.11 -0.04 2.28 2.49 1pnjA1 PRO 50 HB3 0.08 -0.05 0.02 -0.04 2.02 2.02 1pnjA1 PRO 50 HG2 0.14 0.12 -0.03 -0.04 2.03 2.23 1pnjA1 PRO 50 HG3 0.36 -0.05 -0.06 -0.04 2.03 2.24 1pnjA1 PRO 50 HD2 0.04 0.24 0.14 -0.04 3.68 4.05 1pnjA1 PRO 50 HD3 0.02 0.07 -0.46 -0.04 3.65 3.23 1pnjA1 GLU 51 H -0.01 -0.02 -0.47 -0.55 8.60 7.55 1pnjA1 GLU 51 HA -0.04 0.14 0.37 -0.75 4.29 4.01 1pnjA1 GLU 51 HB2 -0.02 -0.10 0.05 -0.04 2.09 1.98 1pnjA1 GLU 51 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 1pnjA1 GLU 51 HG2 -0.02 0.00 0.04 -0.04 2.34 2.33 1pnjA1 GLU 51 HG3 -0.03 0.05 0.07 -0.04 2.34 2.39 1pnjA1 GLU 52 H -0.02 0.13 -0.22 -0.55 8.60 7.95 1pnjA1 GLU 52 HA -0.01 0.15 0.71 -0.75 4.29 4.39 1pnjA1 GLU 52 HB2 0.02 -0.03 0.01 -0.04 2.09 2.04 1pnjA1 GLU 52 HB3 -0.00 -0.00 0.04 -0.04 1.99 1.98 1pnjA1 GLU 52 HG2 -0.01 -0.02 0.11 -0.04 2.34 2.38 1pnjA1 GLU 52 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1pnjA1 ILE 53 H -0.01 0.05 -0.09 -0.55 8.25 7.64 1pnjA1 ILE 53 HA 0.11 -0.04 0.44 -0.75 4.18 3.94 1pnjA1 ILE 53 HB -0.10 0.08 0.03 -0.04 1.89 1.86 1pnjA1 ILE 53 HG12 0.02 -0.05 0.00 -0.04 1.49 1.41 1pnjA1 ILE 53 HG13 -0.02 0.23 0.08 -0.04 1.21 1.46 1pnjA1 ILE 53 HG23 -0.26 -0.06 -0.12 -0.04 0.93 0.45 1pnjA1 ILE 53 HD13 -0.10 -0.06 -0.16 -0.04 0.88 0.52 1pnjA1 GLY 54 H 0.10 0.02 0.08 -0.55 8.43 8.08 1pnjA1 GLY 54 HA2 -0.10 0.19 0.49 -0.51 4.01 4.07 1pnjA1 GLY 54 HA3 0.07 -0.04 0.39 -0.51 4.01 3.92 1pnjA1 TRP 55 H 0.21 0.12 0.13 -0.55 7.97 7.88 1pnjA1 TRP 55 HA -0.23 0.16 0.74 -0.75 4.62 4.54 1pnjA1 TRP 55 HB2 -0.06 -0.01 0.11 -0.04 3.23 3.23 1pnjA1 TRP 55 HB3 -0.13 0.04 -0.11 -0.04 3.23 2.99 1pnjA1 TRP 55 HD1 -0.02 -0.01 -0.04 -0.04 7.22 7.10 1pnjA1 TRP 55 HE1 -0.01 0.02 -0.07 -0.04 10.20 10.10 1pnjA1 TRP 55 HE3 -0.16 0.05 -0.25 -0.04 7.59 7.19 1pnjA1 TRP 55 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.35 1pnjA1 TRP 55 HZ3 -0.03 0.11 -0.52 -0.04 7.13 6.65 1pnjA1 TRP 55 HH2 -0.02 -0.00 -0.06 -0.04 7.19 7.07 1pnjA1 LEU 56 H -0.60 0.61 0.22 -0.55 8.37 8.06 1pnjA1 LEU 56 HA -0.28 0.09 0.81 -0.75 4.35 4.22 1pnjA1 LEU 56 HB2 -1.71 0.06 -0.04 -0.04 1.64 -0.09 1pnjA1 LEU 56 HB3 -0.46 0.00 -0.12 -0.04 1.64 1.03 1pnjA1 LEU 56 HG -0.36 -0.00 -0.32 -0.04 1.64 0.92 1pnjA1 LEU 56 HD13 -0.45 0.07 -0.28 -0.04 0.93 0.23 1pnjA1 LEU 56 HD23 -0.35 -0.02 -0.14 -0.04 0.89 0.33 1pnjA1 ASN 57 H -0.09 0.16 0.09 -0.55 8.53 8.15 1pnjA1 ASN 57 HA 0.11 0.19 0.94 -0.75 4.76 5.24 1pnjA1 ASN 57 HB2 0.04 -0.02 -0.00 -0.04 2.88 2.85 1pnjA1 ASN 57 HB3 0.06 -0.01 0.09 -0.04 2.79 2.89 1pnjA1 ASN 57 HD21 0.07 -0.00 -0.09 -0.04 7.03 6.97 1pnjA1 ASN 57 HD22 0.07 -0.01 -0.06 -0.04 7.74 7.70 1pnjA1 GLY 58 H 0.31 0.54 0.26 -0.55 8.43 9.00 1pnjA1 GLY 58 HA2 0.20 0.08 0.46 -0.51 4.01 4.25 1pnjA1 GLY 58 HA3 0.12 -0.01 0.34 -0.51 4.01 3.95 1pnjA1 TYR 59 H -0.37 0.44 0.32 -0.55 8.29 8.13 1pnjA1 TYR 59 HA 0.02 0.09 0.92 -0.75 4.56 4.83 1pnjA1 TYR 59 HB2 0.01 0.19 -0.00 -0.04 3.06 3.22 1pnjA1 TYR 59 HB3 0.02 -0.01 -0.07 -0.04 2.98 2.89 1pnjA1 TYR 59 HD2 0.01 -0.06 -0.14 -0.04 7.15 6.92 1pnjA1 TYR 59 HE2 -0.00 -0.04 -0.09 -0.04 6.85 6.67 1pnjA1 ASN 60 H 0.08 0.50 0.06 -0.55 8.53 8.61 1pnjA1 ASN 60 HA -0.10 0.22 0.85 -0.75 4.76 4.98 1pnjA1 ASN 60 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.93 1pnjA1 ASN 60 HB3 -0.06 -0.05 0.03 -0.04 2.79 2.67 1pnjA1 ASN 60 HD21 -0.21 -0.05 -0.12 -0.04 7.03 6.61 1pnjA1 ASN 60 HD22 -0.25 0.03 -0.17 -0.04 7.74 7.31 1pnjA1 GLU 61 H -0.01 0.32 0.18 -0.55 8.60 8.54 1pnjA1 GLU 61 HA 0.12 0.10 0.35 -0.75 4.29 4.11 1pnjA1 GLU 61 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1pnjA1 GLU 61 HB3 0.06 0.05 0.03 -0.04 1.99 2.09 1pnjA1 GLU 61 HG2 0.25 0.04 0.02 -0.04 2.34 2.60 1pnjA1 GLU 61 HG3 0.08 0.02 0.08 -0.04 2.34 2.48 1pnjA1 THR 62 H 0.01 0.10 -0.16 -0.55 8.28 7.69 1pnjA1 THR 62 HA 0.02 0.09 0.39 -0.75 4.39 4.15 1pnjA1 THR 62 HB 0.02 -0.06 0.03 -0.04 4.32 4.27 1pnjA1 THR 62 HG23 0.05 0.02 -0.03 -0.04 1.22 1.21 1pnjA1 THR 63 H 0.04 0.13 -0.31 -0.55 8.28 7.60 1pnjA1 THR 63 HA 0.06 0.19 0.71 -0.75 4.39 4.59 1pnjA1 THR 63 HB 0.09 0.01 0.10 -0.04 4.32 4.48 1pnjA1 THR 63 HG23 0.23 0.01 -0.10 -0.04 1.22 1.33 1pnjA1 GLY 64 H 0.05 0.20 -0.37 -0.55 8.43 7.77 1pnjA1 GLY 64 HA2 0.07 -0.03 0.27 -0.51 4.01 3.81 1pnjA1 GLY 64 HA3 0.04 0.02 0.43 -0.51 4.01 3.99 1pnjA1 GLU 65 H 0.06 0.11 -0.36 -0.55 8.60 7.86 1pnjA1 GLU 65 HA 0.05 0.20 0.56 -0.75 4.29 4.35 1pnjA1 GLU 65 HB2 0.06 0.01 -0.02 -0.04 2.09 2.10 1pnjA1 GLU 65 HB3 0.05 -0.07 -0.08 -0.04 1.99 1.85 1pnjA1 GLU 65 HG2 0.06 -0.08 0.03 -0.04 2.34 2.31 1pnjA1 GLU 65 HG3 0.05 -0.03 0.10 -0.04 2.34 2.42 1pnjA1 ARG 66 H 0.07 0.25 0.13 -0.55 8.46 8.36 1pnjA1 ARG 66 HA 0.14 0.09 0.88 -0.75 4.34 4.70 1pnjA1 ARG 66 HB2 0.07 0.04 -0.21 -0.04 1.90 1.76 1pnjA1 ARG 66 HB3 0.05 -0.01 0.08 -0.04 1.80 1.88 1pnjA1 ARG 66 HG2 0.08 -0.01 -0.17 -0.04 1.67 1.52 1pnjA1 ARG 66 HG3 0.15 0.09 -0.04 -0.04 1.67 1.82 1pnjA1 ARG 66 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1pnjA1 ARG 66 HD3 0.03 -0.02 -0.08 -0.04 3.22 3.11 1pnjA1 GLY 67 H 0.14 0.49 0.29 -0.55 8.43 8.80 1pnjA1 GLY 67 HA2 0.09 0.08 0.28 -0.51 4.01 3.95 1pnjA1 GLY 67 HA3 0.11 0.06 0.50 -0.51 4.01 4.18 1pnjA1 ASP 68 H 0.13 0.38 0.30 -0.55 8.40 8.66 1pnjA1 ASP 68 HA 0.22 0.20 0.98 -0.75 4.63 5.27 1pnjA1 ASP 68 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 1pnjA1 ASP 68 HB3 0.13 -0.04 -0.11 -0.04 2.70 2.63 1pnjA1 PHE 69 H -0.02 0.64 0.32 -0.55 8.34 8.73 1pnjA1 PHE 69 HA 0.17 0.10 0.67 -0.75 4.62 4.81 1pnjA1 PHE 69 HB2 -0.14 0.02 0.02 -0.04 3.15 3.01 1pnjA1 PHE 69 HB3 0.00 0.03 -0.23 -0.04 3.06 2.82 1pnjA1 PHE 69 HD2 -0.07 0.09 -0.19 -0.04 7.28 7.07 1pnjA1 PHE 69 HE2 -0.19 -0.07 -0.32 -0.04 7.38 6.76 1pnjA1 PHE 69 HZ -0.44 -0.04 -0.28 -0.04 7.32 6.51 1pnjA1 PRO 70 HA -1.32 0.17 0.56 -0.51 4.44 3.34 1pnjA1 PRO 70 HB2 -0.34 -0.11 0.00 -0.04 2.28 1.79 1pnjA1 PRO 70 HB3 -0.85 0.09 0.09 -0.04 2.02 1.32 1pnjA1 PRO 70 HG2 -0.34 0.02 0.07 -0.04 2.03 1.74 1pnjA1 PRO 70 HG3 -0.49 0.07 0.06 -0.04 2.03 1.63 1pnjA1 PRO 70 HD2 -0.31 0.11 0.22 -0.04 3.68 3.66 1pnjA1 PRO 70 HD3 -0.37 0.15 0.16 -0.04 3.65 3.55 1pnjA1 GLY 71 H -0.46 0.53 0.21 -0.55 8.43 8.17 1pnjA1 GLY 71 HA2 -0.10 0.01 0.61 -0.51 4.01 4.02 1pnjA1 GLY 71 HA3 -0.18 0.18 0.33 -0.51 4.01 3.83 1pnjA1 THR 72 H -0.10 -0.03 -0.53 -0.55 8.28 7.07 1pnjA1 THR 72 HA -0.08 0.23 0.69 -0.75 4.39 4.48 1pnjA1 THR 72 HB -0.12 0.10 -0.15 -0.04 4.32 4.10 1pnjA1 THR 72 HG23 -0.09 -0.02 -0.12 -0.04 1.22 0.94 1pnjA1 TYR 73 H 0.05 -0.05 0.01 -0.55 8.29 7.75 1pnjA1 TYR 73 HA 0.02 0.22 0.73 -0.75 4.56 4.77 1pnjA1 TYR 73 HB2 -0.12 -0.02 0.07 -0.04 3.06 2.95 1pnjA1 TYR 73 HB3 -0.01 0.01 0.09 -0.04 2.98 3.02 1pnjA1 TYR 73 HD2 -0.01 -0.07 -0.01 -0.04 7.15 7.02 1pnjA1 TYR 73 HE2 0.02 0.00 -0.06 -0.04 6.85 6.77 1pnjA1 VAL 74 H 0.08 0.01 -0.26 -0.55 8.24 7.53 1pnjA1 VAL 74 HA 0.08 0.18 0.74 -0.75 4.13 4.37 1pnjA1 VAL 74 HB 0.18 -0.13 -0.15 -0.04 2.12 1.98 1pnjA1 VAL 74 HG13 -0.04 0.03 -0.24 -0.04 0.97 0.68 1pnjA1 VAL 74 HG23 0.22 0.05 -0.13 -0.04 0.95 1.04 1pnjA1 GLU 75 H 0.13 0.14 -0.03 -0.55 8.60 8.30 1pnjA1 GLU 75 HA 0.12 0.08 0.67 -0.75 4.29 4.40 1pnjA1 GLU 75 HB2 0.05 0.05 -0.26 -0.04 2.09 1.89 1pnjA1 GLU 75 HB3 0.03 0.01 0.09 -0.04 1.99 2.08 1pnjA1 GLU 75 HG2 0.01 -0.00 -0.08 -0.04 2.34 2.23 1pnjA1 GLU 75 HG3 0.06 0.06 -0.02 -0.04 2.34 2.39 1pnjA1 TYR 76 H 0.26 0.11 0.03 -0.55 8.29 8.13 1pnjA1 TYR 76 HA -0.52 0.02 0.58 -0.75 4.56 3.88 1pnjA1 TYR 76 HB2 -0.01 -0.13 0.02 -0.04 3.06 2.89 1pnjA1 TYR 76 HB3 -0.06 0.14 0.11 -0.04 2.98 3.13 1pnjA1 TYR 76 HD2 -0.43 -0.05 -0.15 -0.04 7.15 6.48 1pnjA1 TYR 76 HE2 -0.15 -0.06 -0.09 -0.04 6.85 6.51 1pnjA1 ILE 77 H -0.81 0.32 0.33 -0.55 8.25 7.54 1pnjA1 ILE 77 HA -0.20 0.19 0.89 -0.75 4.18 4.31 1pnjA1 ILE 77 HB -0.16 -0.02 -0.05 -0.04 1.89 1.62 1pnjA1 ILE 77 HG12 -0.17 -0.08 -0.21 -0.04 1.49 0.99 1pnjA1 ILE 77 HG13 -0.34 -0.05 -0.13 -0.04 1.21 0.65 1pnjA1 ILE 77 HG23 -0.08 0.03 -0.11 -0.04 0.93 0.73 1pnjA1 ILE 77 HD13 -0.11 0.00 -0.16 -0.04 0.88 0.57 1pnjA1 GLY 78 H -0.56 0.20 0.28 -0.55 8.43 7.80 1pnjA1 GLY 78 HA2 -0.20 0.23 0.78 -0.51 4.01 4.32 1pnjA1 GLY 78 HA3 -0.18 -0.01 0.25 -0.51 4.01 3.56 1pnjA1 ARG 79 H -0.07 0.27 0.27 -0.55 8.46 8.38 1pnjA1 ARG 79 HA 0.10 -0.03 0.76 -0.75 4.34 4.42 1pnjA1 ARG 79 HB2 0.09 0.15 0.07 -0.04 1.90 2.17 1pnjA1 ARG 79 HB3 0.13 0.02 0.12 -0.04 1.80 2.03 1pnjA1 ARG 79 HG2 0.14 0.10 -0.01 -0.04 1.67 1.87 1pnjA1 ARG 79 HG3 -0.00 -0.09 -0.23 -0.04 1.67 1.31 1pnjA1 ARG 79 HD2 0.00 -0.12 0.16 -0.04 3.22 3.22 1pnjA1 ARG 79 HD3 0.04 0.16 -0.06 -0.04 3.22 3.32 1pnjA1 LYS 80 H 0.24 0.08 0.02 -0.55 8.42 8.20 1pnjA1 LYS 80 HA 0.06 0.15 0.65 -0.75 4.32 4.43 1pnjA1 LYS 80 HB2 0.23 0.01 0.05 -0.04 1.87 2.13 1pnjA1 LYS 80 HB3 0.10 -0.05 0.12 -0.04 1.79 1.92 1pnjA1 LYS 80 HG2 0.06 0.10 -0.01 -0.04 1.46 1.57 1pnjA1 LYS 80 HG3 0.06 -0.10 -0.04 -0.04 1.46 1.34 1pnjA1 LYS 80 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1pnjA1 LYS 80 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 1pnjA1 LYS 80 HE2 0.04 -0.08 0.10 -0.04 2.99 3.01 1pnjA1 LYS 80 HE3 0.02 0.24 0.05 -0.04 2.99 3.26 1pnjA1 LYS 81 H 0.06 0.16 0.08 -0.55 8.42 8.17 1pnjA1 LYS 81 HA 0.03 0.17 0.32 -0.75 4.32 4.08 1pnjA1 LYS 81 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 1pnjA1 LYS 81 HB3 0.02 0.03 0.17 -0.04 1.79 1.98 1pnjA1 LYS 81 HG2 0.02 0.06 -0.03 -0.04 1.46 1.46 1pnjA1 LYS 81 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 1pnjA1 LYS 81 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1pnjA1 LYS 81 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 1pnjA1 LYS 81 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1pnjA1 LYS 81 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1pnjA1 ILE 82 H 0.07 0.22 -0.97 -0.55 8.25 7.03 1pnjA1 ILE 82 HA 0.04 0.13 0.54 -0.75 4.18 4.13 1pnjA1 ILE 82 HB 0.12 -0.02 0.01 -0.04 1.89 1.95 1pnjA1 ILE 82 HG12 0.02 0.01 0.02 -0.04 1.49 1.50 1pnjA1 ILE 82 HG13 0.05 0.02 0.14 -0.04 1.21 1.38 1pnjA1 ILE 82 HG23 0.06 0.00 -0.10 -0.04 0.93 0.85 1pnjA1 ILE 82 HD13 0.14 0.03 0.08 -0.04 0.88 1.09 1pnjA1 SER 83 H 0.02 0.09 -0.37 -0.55 8.46 7.66 1pnjA1 SER 83 HA -0.01 0.20 0.72 -0.75 4.49 4.64 1pnjA1 SER 83 HB2 -0.05 -0.02 -0.15 -0.04 3.95 3.69 1pnjA1 SER 83 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 1pnjA1 PRO 84 HA 0.01 0.12 0.35 -0.51 4.44 4.41 1pnjA1 PRO 84 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 1pnjA1 PRO 84 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1pnjA1 PRO 84 HG2 0.01 0.02 -0.00 -0.04 2.03 2.01 1pnjA1 PRO 84 HG3 0.01 0.07 -0.01 -0.04 2.03 2.06 1pnjA1 PRO 84 HD2 0.00 0.16 -0.07 -0.04 3.68 3.74 1pnjA1 PRO 84 HD3 0.01 0.13 -0.44 -0.04 3.65 3.32