============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 25 0.840 0.011 -10.260 -2.707 -99.200 -91.000 TRP 33 1.040 4.131 -6.763 4.443 -99.200 -91.000 TRP6 33 1.020 5.187 -7.310 6.509 -99.200 -91.000 PHE 41 1.000 -3.607 -10.869 0.383 -99.200 -91.000 HIS 45 0.900 -3.124 -2.891 6.220 -99.200 -91.000 TYR 47 0.840 -6.979 1.024 0.498 -99.200 -91.000 HIS 70 0.900 -11.448 1.254 12.387 -99.200 -91.000 PHE 77 1.000 3.993 -2.326 3.893 -99.200 -91.000 HIS 78 0.900 10.900 3.352 1.324 -99.200 -91.000 PHE 79 1.000 5.882 0.325 -2.028 -99.200 -91.000 PHE 103 1.000 -10.331 4.039 0.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pfjA1 MET 1 HA 0.01 0.04 0.01 -0.75 4.52 3.82 1pfjA1 MET 1 HB2 0.00 -0.04 0.01 -0.04 2.15 2.09 1pfjA1 MET 1 HB3 0.00 0.02 0.07 -0.04 2.03 2.09 1pfjA1 MET 1 HG2 0.00 0.05 0.05 -0.04 2.63 2.69 1pfjA1 MET 1 HG3 0.00 -0.02 0.04 -0.04 2.56 2.55 1pfjA1 MET 1 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 1pfjA1 ALA 2 H 0.01 0.13 0.06 -0.55 8.40 8.05 1pfjA1 ALA 2 HA 0.01 0.22 0.83 -0.75 4.34 4.64 1pfjA1 ALA 2 HB3 0.01 -0.01 0.04 -0.04 1.41 1.40 1pfjA1 THR 3 H 0.01 -0.06 -0.04 -0.55 8.28 7.63 1pfjA1 THR 3 HA 0.01 0.25 0.94 -0.75 4.39 4.84 1pfjA1 THR 3 HB 0.01 0.02 -0.00 -0.04 4.32 4.30 1pfjA1 THR 3 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 1pfjA1 SER 4 H 0.01 0.02 -0.05 -0.55 8.46 7.90 1pfjA1 SER 4 HA 0.01 0.21 0.64 -0.75 4.49 4.59 1pfjA1 SER 4 HB2 0.01 0.11 -0.02 -0.04 3.95 4.01 1pfjA1 SER 4 HB3 0.01 -0.03 0.02 -0.04 3.93 3.88 1pfjA1 SER 5 H 0.01 0.19 0.16 -0.55 8.46 8.28 1pfjA1 SER 5 HA 0.01 0.21 0.84 -0.75 4.49 4.80 1pfjA1 SER 5 HB2 0.02 0.09 0.08 -0.04 3.95 4.10 1pfjA1 SER 5 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1pfjA1 GLU 6 H 0.02 0.10 0.13 -0.55 8.60 8.30 1pfjA1 GLU 6 HA 0.02 0.08 0.41 -0.75 4.29 4.04 1pfjA1 GLU 6 HB2 0.04 -0.00 -0.04 -0.04 2.09 2.04 1pfjA1 GLU 6 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1pfjA1 GLU 6 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1pfjA1 GLU 6 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1pfjA1 GLU 7 H 0.02 0.12 0.14 -0.55 8.60 8.34 1pfjA1 GLU 7 HA 0.03 0.23 1.01 -0.75 4.29 4.80 1pfjA1 GLU 7 HB2 0.03 -0.07 0.19 -0.04 2.09 2.20 1pfjA1 GLU 7 HB3 0.03 0.08 0.07 -0.04 1.99 2.12 1pfjA1 GLU 7 HG2 0.02 0.17 -0.40 -0.04 2.34 2.08 1pfjA1 GLU 7 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1pfjA1 VAL 8 H 0.04 0.22 0.09 -0.55 8.24 8.04 1pfjA1 VAL 8 HA 0.02 -0.12 0.96 -0.75 4.13 4.24 1pfjA1 VAL 8 HB 0.08 -0.04 -0.03 -0.04 2.12 2.09 1pfjA1 VAL 8 HG13 0.09 0.03 -0.04 -0.04 0.97 1.00 1pfjA1 VAL 8 HG23 0.09 0.01 -0.05 -0.04 0.95 0.97 1pfjA1 LEU 9 H 0.03 0.19 0.27 -0.55 8.37 8.32 1pfjA1 LEU 9 HA 0.03 0.20 0.83 -0.75 4.35 4.66 1pfjA1 LEU 9 HB2 0.05 -0.01 -0.06 -0.04 1.64 1.58 1pfjA1 LEU 9 HB3 0.05 -0.01 -0.04 -0.04 1.64 1.59 1pfjA1 LEU 9 HG 0.03 -0.00 -0.36 -0.04 1.64 1.27 1pfjA1 LEU 9 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1pfjA1 LEU 9 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 1pfjA1 LEU 10 H 0.03 0.43 0.29 -0.55 8.37 8.57 1pfjA1 LEU 10 HA 0.00 0.15 0.62 -0.75 4.35 4.37 1pfjA1 LEU 10 HB2 0.00 0.15 -0.27 -0.04 1.64 1.48 1pfjA1 LEU 10 HB3 0.00 -0.06 -0.09 -0.04 1.64 1.46 1pfjA1 LEU 10 HG -0.04 -0.00 -0.07 -0.04 1.64 1.49 1pfjA1 LEU 10 HD13 -0.02 0.01 0.13 -0.04 0.93 1.01 1pfjA1 LEU 10 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1pfjA1 ILE 11 H -0.06 0.27 0.19 -0.55 8.25 8.10 1pfjA1 ILE 11 HA -0.22 0.12 1.07 -0.75 4.18 4.40 1pfjA1 ILE 11 HB -0.44 0.02 -0.09 -0.04 1.89 1.34 1pfjA1 ILE 11 HG12 -1.04 0.10 -0.25 -0.04 1.49 0.26 1pfjA1 ILE 11 HG13 -1.81 0.04 -0.19 -0.04 1.21 -0.79 1pfjA1 ILE 11 HG23 -0.08 0.00 -0.01 -0.04 0.93 0.80 1pfjA1 ILE 11 HD13 -0.23 -0.05 -0.32 -0.04 0.88 0.23 1pfjA1 VAL 12 H -0.18 1.34 0.37 -0.55 8.24 9.22 1pfjA1 VAL 12 HA -0.04 0.14 1.07 -0.75 4.13 4.54 1pfjA1 VAL 12 HB 0.16 0.07 0.13 -0.04 2.12 2.44 1pfjA1 VAL 12 HG13 0.02 0.03 -0.14 -0.04 0.97 0.84 1pfjA1 VAL 12 HG23 0.12 -0.02 0.19 -0.04 0.95 1.20 1pfjA1 LYS 13 H -0.06 0.25 0.06 -0.55 8.42 8.12 1pfjA1 LYS 13 HA -0.03 0.06 0.33 -0.75 4.32 3.92 1pfjA1 LYS 13 HB2 -0.00 0.05 0.08 -0.04 1.87 1.96 1pfjA1 LYS 13 HB3 -0.03 0.02 0.11 -0.04 1.79 1.85 1pfjA1 LYS 13 HG2 0.02 0.02 -0.47 -0.04 1.46 0.99 1pfjA1 LYS 13 HG3 0.01 0.02 -0.05 -0.04 1.46 1.41 1pfjA1 LYS 13 HD2 0.01 -0.27 0.10 -0.04 1.69 1.48 1pfjA1 LYS 13 HD3 0.03 0.00 -0.07 -0.04 1.68 1.59 1pfjA1 LYS 13 HE2 -0.01 0.04 0.04 -0.04 2.99 3.02 1pfjA1 LYS 13 HE3 -0.00 0.01 0.06 -0.04 2.99 3.02 1pfjA1 LYS 14 H 0.04 -0.02 -0.67 -0.55 8.42 7.21 1pfjA1 LYS 14 HA 0.07 0.21 0.94 -0.75 4.32 4.78 1pfjA1 LYS 14 HB2 0.06 -0.04 -0.06 -0.04 1.87 1.78 1pfjA1 LYS 14 HB3 0.10 -0.04 0.08 -0.04 1.79 1.89 1pfjA1 LYS 14 HG2 0.07 -0.06 -0.06 -0.04 1.46 1.36 1pfjA1 LYS 14 HG3 0.09 0.04 -0.12 -0.04 1.46 1.42 1pfjA1 LYS 14 HD2 0.06 0.14 -0.03 -0.04 1.69 1.81 1pfjA1 LYS 14 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.59 1pfjA1 LYS 14 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 1pfjA1 LYS 14 HE3 0.07 0.00 -0.03 -0.04 2.99 2.99 1pfjA1 VAL 15 H 0.11 0.20 0.13 -0.55 8.24 8.13 1pfjA1 VAL 15 HA -0.11 0.05 0.91 -0.75 4.13 4.23 1pfjA1 VAL 15 HB -0.11 0.21 0.07 -0.04 2.12 2.24 1pfjA1 VAL 15 HG13 -0.90 0.01 -0.04 -0.04 0.97 0.01 1pfjA1 VAL 15 HG23 -0.44 -0.02 0.06 -0.04 0.95 0.52 1pfjA1 ARG 16 H -0.07 1.20 0.57 -0.55 8.46 9.62 1pfjA1 ARG 16 HA 0.12 0.11 1.13 -0.75 4.34 4.95 1pfjA1 ARG 16 HB2 0.08 0.01 -0.08 -0.04 1.90 1.86 1pfjA1 ARG 16 HB3 0.14 -0.04 -0.13 -0.04 1.80 1.74 1pfjA1 ARG 16 HG2 -0.07 -0.07 -0.34 -0.04 1.67 1.15 1pfjA1 ARG 16 HG3 0.01 0.07 -0.45 -0.04 1.67 1.26 1pfjA1 ARG 16 HD2 -0.05 -0.01 -0.17 -0.04 3.22 2.94 1pfjA1 ARG 16 HD3 -0.03 0.02 -0.21 -0.04 3.22 2.96 1pfjA1 GLN 17 H 0.03 0.77 0.25 -0.55 8.47 8.97 1pfjA1 GLN 17 HA -0.07 0.10 0.87 -0.75 4.36 4.52 1pfjA1 GLN 17 HB2 -0.67 0.19 0.19 -0.04 2.15 1.81 1pfjA1 GLN 17 HB3 -0.43 -0.00 -0.09 -0.04 2.02 1.45 1pfjA1 GLN 17 HG2 -0.38 0.42 0.20 -0.04 2.40 2.60 1pfjA1 GLN 17 HG3 -0.40 -0.41 0.06 -0.04 2.39 1.59 1pfjA1 GLN 17 HE21 -2.38 0.04 -0.13 -0.04 6.97 4.46 1pfjA1 GLN 17 HE22 -2.64 -0.01 -0.10 -0.04 7.69 4.90 1pfjA1 LYS 18 H -0.11 0.17 0.02 -0.55 8.42 7.95 1pfjA1 LYS 18 HA -0.06 0.05 0.23 -0.75 4.32 3.79 1pfjA1 LYS 18 HB2 -0.11 -0.04 0.06 -0.04 1.87 1.74 1pfjA1 LYS 18 HB3 -0.07 0.06 -0.02 -0.04 1.79 1.71 1pfjA1 LYS 18 HG2 -0.05 0.04 0.02 -0.04 1.46 1.42 1pfjA1 LYS 18 HG3 -0.06 -0.04 0.01 -0.04 1.46 1.33 1pfjA1 LYS 18 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.56 1pfjA1 LYS 18 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 1pfjA1 LYS 18 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1pfjA1 LYS 18 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1pfjA1 LYS 19 H -0.20 -0.13 -0.92 -0.55 8.42 6.61 1pfjA1 LYS 19 HA -0.05 0.10 0.60 -0.75 4.32 4.21 1pfjA1 LYS 19 HB2 -0.07 0.01 0.02 -0.04 1.87 1.78 1pfjA1 LYS 19 HB3 -0.22 -0.06 0.03 -0.04 1.79 1.50 1pfjA1 LYS 19 HG2 -0.42 -0.09 0.04 -0.04 1.46 0.95 1pfjA1 LYS 19 HG3 0.04 0.07 -0.43 -0.04 1.46 1.10 1pfjA1 LYS 19 HD2 -0.43 -0.01 -0.09 -0.04 1.69 1.11 1pfjA1 LYS 19 HD3 0.10 0.01 -0.09 -0.04 1.68 1.66 1pfjA1 LYS 19 HE2 -0.35 -0.03 -0.02 -0.04 2.99 2.56 1pfjA1 LYS 19 HE3 -0.21 -0.00 -0.04 -0.04 2.99 2.69 1pfjA1 GLN 20 H -0.12 0.06 0.16 -0.55 8.47 8.03 1pfjA1 GLN 20 HA 0.11 0.15 0.66 -0.75 4.36 4.53 1pfjA1 GLN 20 HB2 0.45 -0.09 -0.18 -0.04 2.15 2.28 1pfjA1 GLN 20 HB3 0.47 0.08 -0.09 -0.04 2.02 2.45 1pfjA1 GLN 20 HG2 0.12 0.24 0.27 -0.04 2.40 2.99 1pfjA1 GLN 20 HG3 0.19 -0.04 -0.11 -0.04 2.39 2.39 1pfjA1 GLN 20 HE21 0.08 0.04 0.08 -0.04 6.97 7.13 1pfjA1 GLN 20 HE22 0.07 -0.03 0.07 -0.04 7.69 7.76 1pfjA1 ASP 21 H 0.19 0.20 0.22 -0.55 8.40 8.47 1pfjA1 ASP 21 HA 0.22 0.15 1.35 -0.75 4.63 5.59 1pfjA1 ASP 21 HB2 0.12 -0.03 0.17 -0.04 2.71 2.93 1pfjA1 ASP 21 HB3 0.11 0.04 0.15 -0.04 2.70 2.97 1pfjA1 GLY 22 H 0.41 0.92 0.44 -0.55 8.43 9.65 1pfjA1 GLY 22 HA2 0.18 -0.01 0.70 -0.51 4.01 4.36 1pfjA1 GLY 22 HA3 0.58 0.03 0.30 -0.51 4.01 4.41 1pfjA1 ALA 23 H 0.01 0.17 0.27 -0.55 8.40 8.30 1pfjA1 ALA 23 HA 0.10 0.07 0.49 -0.75 4.34 4.24 1pfjA1 ALA 23 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 1pfjA1 LEU 24 H 0.02 0.61 0.23 -0.55 8.37 8.68 1pfjA1 LEU 24 HA 0.28 0.16 1.00 -0.75 4.35 5.03 1pfjA1 LEU 24 HB2 -0.34 0.04 0.09 -0.04 1.64 1.38 1pfjA1 LEU 24 HB3 -0.14 -0.06 -0.04 -0.04 1.64 1.36 1pfjA1 LEU 24 HG -1.80 -0.01 -0.12 -0.04 1.64 -0.33 1pfjA1 LEU 24 HD13 -1.25 -0.03 -0.09 -0.04 0.93 -0.48 1pfjA1 LEU 24 HD23 0.10 -0.02 0.03 -0.04 0.89 0.96 1pfjA1 TYR 25 H 0.23 0.87 0.20 -0.55 8.29 9.05 1pfjA1 TYR 25 HA -0.00 0.05 0.98 -0.75 4.56 4.84 1pfjA1 TYR 25 HB2 -0.20 -0.06 -0.13 -0.04 3.06 2.62 1pfjA1 TYR 25 HB3 -0.44 -0.01 -0.17 -0.04 2.98 2.31 1pfjA1 TYR 25 HD2 0.13 -0.02 -0.30 -0.04 7.15 6.92 1pfjA1 TYR 25 HE2 0.12 0.01 -0.20 -0.04 6.85 6.75 1pfjA1 LEU 26 H 0.02 1.09 0.51 -0.55 8.37 9.45 1pfjA1 LEU 26 HA -0.02 0.12 1.26 -0.75 4.35 4.97 1pfjA1 LEU 26 HB2 0.08 -0.01 -0.03 -0.04 1.64 1.65 1pfjA1 LEU 26 HB3 0.04 0.04 0.15 -0.04 1.64 1.83 1pfjA1 LEU 26 HG 0.05 -0.17 -0.43 -0.04 1.64 1.04 1pfjA1 LEU 26 HD13 0.15 0.09 -0.04 -0.04 0.93 1.09 1pfjA1 LEU 26 HD23 0.10 0.00 -0.11 -0.04 0.89 0.84 1pfjA1 MET 27 H -0.16 1.02 0.48 -0.55 8.47 9.26 1pfjA1 MET 27 HA -0.04 -0.03 1.10 -0.75 4.52 4.80 1pfjA1 MET 27 HB2 -0.17 0.03 -0.10 -0.04 2.15 1.86 1pfjA1 MET 27 HB3 -0.21 0.02 0.03 -0.04 2.03 1.84 1pfjA1 MET 27 HG2 -0.09 -0.16 -0.09 -0.04 2.63 2.26 1pfjA1 MET 27 HG3 -0.04 -0.03 0.18 -0.04 2.56 2.64 1pfjA1 MET 27 HE3 0.03 -0.02 -0.37 -0.04 2.10 1.70 1pfjA1 ALA 28 H -0.01 0.32 0.32 -0.55 8.40 8.48 1pfjA1 ALA 28 HA 0.06 0.07 0.37 -0.75 4.34 4.09 1pfjA1 ALA 28 HB3 0.03 0.07 0.15 -0.04 1.41 1.62 1pfjA1 GLU 29 H -0.07 0.04 -0.15 -0.55 8.60 7.87 1pfjA1 GLU 29 HA -0.01 0.25 0.87 -0.75 4.29 4.64 1pfjA1 GLU 29 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 1pfjA1 GLU 29 HB3 -0.06 -0.02 0.04 -0.04 1.99 1.90 1pfjA1 GLU 29 HG2 -0.07 -0.04 0.06 -0.04 2.34 2.25 1pfjA1 GLU 29 HG3 -0.12 -0.11 0.30 -0.04 2.34 2.37 1pfjA1 ARG 30 H -0.40 0.38 -0.26 -0.55 8.46 7.63 1pfjA1 ARG 30 HA -0.78 0.14 0.78 -0.75 4.34 3.73 1pfjA1 ARG 30 HB2 -0.18 0.03 -0.97 -0.04 1.90 0.74 1pfjA1 ARG 30 HB3 -0.20 -0.05 -0.59 -0.04 1.80 0.92 1pfjA1 ARG 30 HG2 -0.26 -0.09 -0.42 -0.04 1.67 0.87 1pfjA1 ARG 30 HG3 -0.20 -0.02 -0.48 -0.04 1.67 0.93 1pfjA1 ARG 30 HD2 -0.11 0.02 -0.21 -0.04 3.22 2.88 1pfjA1 ARG 30 HD3 -0.08 0.06 -0.26 -0.04 3.22 2.89 1pfjA1 ILE 31 H -0.08 0.53 0.25 -0.55 8.25 8.40 1pfjA1 ILE 31 HA -0.04 0.14 1.15 -0.75 4.18 4.68 1pfjA1 ILE 31 HB 0.37 0.02 0.13 -0.04 1.89 2.37 1pfjA1 ILE 31 HG12 0.27 0.01 -0.18 -0.04 1.49 1.56 1pfjA1 ILE 31 HG13 0.38 0.00 -0.06 -0.04 1.21 1.49 1pfjA1 ILE 31 HG23 0.41 -0.00 -0.21 -0.04 0.93 1.09 1pfjA1 ILE 31 HD13 0.17 0.03 -0.00 -0.04 0.88 1.04 1pfjA1 ALA 32 H -0.08 1.00 0.45 -0.55 8.40 9.22 1pfjA1 ALA 32 HA -0.13 0.20 0.95 -0.75 4.34 4.61 1pfjA1 ALA 32 HB3 -0.81 -0.02 0.00 -0.04 1.41 0.54 1pfjA1 TRP 33 H 0.26 0.42 0.23 -0.55 7.97 8.34 1pfjA1 TRP 33 HA 0.18 0.25 1.08 -0.75 4.62 5.38 1pfjA1 TRP 33 HB2 0.46 0.03 -0.22 -0.04 3.23 3.46 1pfjA1 TRP 33 HB3 0.18 -0.08 -0.05 -0.04 3.23 3.25 1pfjA1 TRP 33 HD1 0.09 0.09 -0.11 -0.04 7.22 7.25 1pfjA1 TRP 33 HE1 0.20 -0.05 -0.38 -0.04 10.20 9.93 1pfjA1 TRP 33 HE3 0.09 -0.03 -0.17 -0.04 7.59 7.44 1pfjA1 TRP 33 HZ2 0.13 0.02 -0.57 -0.04 7.44 6.98 1pfjA1 TRP 33 HZ3 0.03 0.01 -0.13 -0.04 7.13 7.01 1pfjA1 TRP 33 HH2 0.05 -0.00 -0.19 -0.04 7.19 7.00 1pfjA1 ALA 34 H -0.41 1.03 0.38 -0.55 8.40 8.86 1pfjA1 ALA 34 HA -0.46 -0.02 0.85 -0.75 4.34 3.96 1pfjA1 ALA 34 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 1pfjA1 PRO 35 HA -0.27 0.15 0.99 -0.51 4.44 4.79 1pfjA1 PRO 35 HB2 -0.16 0.09 0.06 -0.04 2.28 2.23 1pfjA1 PRO 35 HB3 -0.28 0.10 0.11 -0.04 2.02 1.91 1pfjA1 PRO 35 HG2 -0.24 0.08 -0.02 -0.04 2.03 1.81 1pfjA1 PRO 35 HG3 -0.51 0.06 -0.06 -0.04 2.03 1.48 1pfjA1 PRO 35 HD2 -0.32 0.12 0.16 -0.04 3.68 3.59 1pfjA1 PRO 35 HD3 -0.84 0.12 -0.04 -0.04 3.65 2.85 1pfjA1 GLU 36 H -0.06 0.14 0.17 -0.55 8.60 8.30 1pfjA1 GLU 36 HA -0.02 0.03 0.39 -0.75 4.29 3.93 1pfjA1 GLU 36 HB2 -0.01 -0.01 0.21 -0.04 2.09 2.24 1pfjA1 GLU 36 HB3 -0.03 -0.01 0.24 -0.04 1.99 2.16 1pfjA1 GLU 36 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1pfjA1 GLU 36 HG3 -0.01 0.11 -0.08 -0.04 2.34 2.31 1pfjA1 GLY 37 H -0.03 0.12 0.24 -0.55 8.43 8.22 1pfjA1 GLY 37 HA2 -0.05 0.16 0.79 -0.51 4.01 4.41 1pfjA1 GLY 37 HA3 -0.06 -0.09 0.33 -0.51 4.01 3.68 1pfjA1 LYS 38 H -0.05 0.04 0.05 -0.55 8.42 7.90 1pfjA1 LYS 38 HA -0.01 0.28 0.95 -0.75 4.32 4.79 1pfjA1 LYS 38 HB2 -0.06 -0.04 0.17 -0.04 1.87 1.90 1pfjA1 LYS 38 HB3 -0.04 -0.01 0.16 -0.04 1.79 1.86 1pfjA1 LYS 38 HG2 -0.02 0.12 -0.08 -0.04 1.46 1.43 1pfjA1 LYS 38 HG3 -0.04 0.00 -0.05 -0.04 1.46 1.34 1pfjA1 LYS 38 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1pfjA1 LYS 38 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1pfjA1 LYS 38 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1pfjA1 LYS 38 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1pfjA1 ASP 39 H -0.06 0.08 0.12 -0.55 8.40 8.00 1pfjA1 ASP 39 HA 0.17 0.25 0.80 -0.75 4.63 5.09 1pfjA1 ASP 39 HB2 0.08 0.01 0.15 -0.04 2.71 2.91 1pfjA1 ASP 39 HB3 0.07 0.07 -0.05 -0.04 2.70 2.75 1pfjA1 ARG 40 H -0.16 -0.07 -0.01 -0.55 8.46 7.67 1pfjA1 ARG 40 HA -0.85 0.26 0.85 -0.75 4.34 3.85 1pfjA1 ARG 40 HB2 -0.72 -0.00 0.16 -0.04 1.90 1.30 1pfjA1 ARG 40 HB3 -0.37 -0.00 -0.01 -0.04 1.80 1.37 1pfjA1 ARG 40 HG2 -0.23 -0.13 -0.10 -0.04 1.67 1.18 1pfjA1 ARG 40 HG3 -0.29 0.13 -0.13 -0.04 1.67 1.34 1pfjA1 ARG 40 HD2 -0.16 -0.12 0.02 -0.04 3.22 2.91 1pfjA1 ARG 40 HD3 -0.15 0.04 -0.02 -0.04 3.22 3.05 1pfjA1 PHE 41 H -1.12 0.22 0.10 -0.55 8.34 6.98 1pfjA1 PHE 41 HA -0.16 0.14 0.74 -0.75 4.62 4.59 1pfjA1 PHE 41 HB2 -0.05 0.11 0.01 -0.04 3.15 3.17 1pfjA1 PHE 41 HB3 -0.04 -0.02 -0.32 -0.04 3.06 2.64 1pfjA1 PHE 41 HD2 -0.99 0.12 -0.36 -0.04 7.28 6.02 1pfjA1 PHE 41 HE2 -0.32 0.03 -0.13 -0.04 7.38 6.93 1pfjA1 PHE 41 HZ -0.14 -0.01 -0.10 -0.04 7.32 7.03 1pfjA1 THR 42 H -0.05 0.35 0.71 -0.55 8.28 8.74 1pfjA1 THR 42 HA -0.06 0.01 0.49 -0.75 4.39 4.08 1pfjA1 THR 42 HB -0.30 -0.11 0.20 -0.04 4.32 4.08 1pfjA1 THR 42 HG23 0.02 -0.05 -0.19 -0.04 1.22 0.96 1pfjA1 ILE 43 H 0.19 0.37 0.12 -0.55 8.25 8.38 1pfjA1 ILE 43 HA 0.06 0.22 0.71 -0.75 4.18 4.41 1pfjA1 ILE 43 HB -0.05 -0.06 0.06 -0.04 1.89 1.80 1pfjA1 ILE 43 HG12 0.46 0.03 -0.14 -0.04 1.49 1.79 1pfjA1 ILE 43 HG13 0.33 -0.18 0.07 -0.04 1.21 1.40 1pfjA1 ILE 43 HG23 0.13 -0.00 -0.28 -0.04 0.93 0.74 1pfjA1 ILE 43 HD13 -0.04 0.03 -0.23 -0.04 0.88 0.60 1pfjA1 SER 44 H -0.15 0.24 0.05 -0.55 8.46 8.06 1pfjA1 SER 44 HA -0.29 0.35 0.56 -0.75 4.49 4.35 1pfjA1 SER 44 HB2 -0.10 -0.05 -0.22 -0.04 3.95 3.54 1pfjA1 SER 44 HB3 -0.14 0.06 -0.12 -0.04 3.93 3.69 1pfjA1 HIS 45 H -0.30 0.66 0.22 -0.55 8.41 8.45 1pfjA1 HIS 45 HA -0.02 0.18 0.96 -0.75 4.63 5.01 1pfjA1 HIS 45 HB2 0.00 0.02 -0.12 -0.04 3.26 3.13 1pfjA1 HIS 45 HB3 -0.01 0.06 -0.06 -0.04 3.20 3.14 1pfjA1 HIS 45 HD2 0.01 0.03 -0.14 -0.04 6.97 6.82 1pfjA1 HIS 45 HE1 0.21 -0.03 -0.26 -0.04 7.75 7.63 1pfjA1 MET 46 H 0.02 0.20 0.09 -0.55 8.47 8.22 1pfjA1 MET 46 HA -0.17 0.19 0.59 -0.75 4.52 4.38 1pfjA1 MET 46 HB2 0.00 0.04 0.20 -0.04 2.15 2.35 1pfjA1 MET 46 HB3 -0.02 -0.21 0.12 -0.04 2.03 1.88 1pfjA1 MET 46 HG2 -0.03 0.01 0.02 -0.04 2.63 2.60 1pfjA1 MET 46 HG3 -0.10 0.09 -0.05 -0.04 2.56 2.46 1pfjA1 MET 46 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 1pfjA1 TYR 47 H -0.41 0.74 0.50 -0.55 8.29 8.56 1pfjA1 TYR 47 HA -0.44 0.04 0.33 -0.75 4.56 3.73 1pfjA1 TYR 47 HB2 -1.02 -0.02 0.16 -0.04 3.06 2.13 1pfjA1 TYR 47 HB3 -4.07 0.04 0.00 -0.04 2.98 -1.09 1pfjA1 TYR 47 HD2 -0.04 0.04 -0.02 -0.04 7.15 7.08 1pfjA1 TYR 47 HE2 0.08 -0.01 -0.07 -0.04 6.85 6.82 1pfjA1 ALA 48 H -0.16 0.06 -0.21 -0.55 8.40 7.54 1pfjA1 ALA 48 HA 0.11 0.20 0.52 -0.75 4.34 4.42 1pfjA1 ALA 48 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 1pfjA1 ASP 49 H 0.01 -0.02 -0.32 -0.55 8.40 7.53 1pfjA1 ASP 49 HA 0.24 0.02 0.44 -0.75 4.63 4.57 1pfjA1 ASP 49 HB2 0.04 0.01 0.25 -0.04 2.71 2.97 1pfjA1 ASP 49 HB3 0.12 -0.06 0.18 -0.04 2.70 2.90 1pfjA1 ILE 50 H 0.05 0.42 -0.99 -0.55 8.25 7.18 1pfjA1 ILE 50 HA -0.17 -0.28 1.05 -0.75 4.18 4.02 1pfjA1 ILE 50 HB -0.06 0.10 -0.25 -0.04 1.89 1.64 1pfjA1 ILE 50 HG12 0.01 0.07 -0.07 -0.04 1.49 1.46 1pfjA1 ILE 50 HG13 0.01 0.07 -0.05 -0.04 1.21 1.21 1pfjA1 ILE 50 HG23 -0.01 0.03 -0.53 -0.04 0.93 0.38 1pfjA1 ILE 50 HD13 0.09 -0.04 -0.22 -0.04 0.88 0.67 1pfjA1 LYS 51 H -0.02 0.02 0.06 -0.55 8.42 7.93 1pfjA1 LYS 51 HA 0.10 0.16 0.96 -0.75 4.32 4.79 1pfjA1 LYS 51 HB2 0.13 0.12 -0.14 -0.04 1.87 1.93 1pfjA1 LYS 51 HB3 0.10 -0.06 0.10 -0.04 1.79 1.88 1pfjA1 LYS 51 HG2 0.08 -0.02 -0.02 -0.04 1.46 1.46 1pfjA1 LYS 51 HG3 0.06 -0.05 -0.26 -0.04 1.46 1.16 1pfjA1 LYS 51 HD2 0.09 -0.12 -0.01 -0.04 1.69 1.62 1pfjA1 LYS 51 HD3 0.15 0.11 0.05 -0.04 1.68 1.95 1pfjA1 LYS 51 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 1pfjA1 LYS 51 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1pfjA1 CYS 52 H 0.05 0.26 0.04 -0.55 8.50 8.30 1pfjA1 CYS 52 HA 0.01 0.05 0.39 -0.75 4.58 4.29 1pfjA1 CYS 52 HB2 -0.00 0.40 -0.00 -0.04 2.97 3.33 1pfjA1 CYS 52 HB3 -0.02 -0.27 -0.01 -0.04 2.97 2.63 1pfjA1 GLN 53 H 0.00 0.23 0.13 -0.55 8.47 8.28 1pfjA1 GLN 53 HA -0.01 0.30 1.12 -0.75 4.36 5.02 1pfjA1 GLN 53 HB2 -0.02 -0.00 0.07 -0.04 2.15 2.17 1pfjA1 GLN 53 HB3 -0.02 0.00 0.02 -0.04 2.02 1.98 1pfjA1 GLN 53 HG2 0.03 0.24 -0.34 -0.04 2.40 2.29 1pfjA1 GLN 53 HG3 0.03 -0.10 -0.36 -0.04 2.39 1.91 1pfjA1 GLN 53 HE21 0.27 0.02 -0.04 -0.04 6.97 7.18 1pfjA1 GLN 53 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1pfjA1 LYS 54 H -0.01 0.69 0.32 -0.55 8.42 8.86 1pfjA1 LYS 54 HA -0.01 0.18 0.96 -0.75 4.32 4.70 1pfjA1 LYS 54 HB2 -0.01 0.05 -0.05 -0.04 1.87 1.83 1pfjA1 LYS 54 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 1pfjA1 LYS 54 HG2 -0.00 -0.08 -0.14 -0.04 1.46 1.19 1pfjA1 LYS 54 HG3 -0.00 0.02 -0.43 -0.04 1.46 1.01 1pfjA1 LYS 54 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.59 1pfjA1 LYS 54 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.51 1pfjA1 LYS 54 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 1pfjA1 LYS 54 HE3 -0.00 0.03 -0.18 -0.04 2.99 2.80 1pfjA1 ILE 55 H -0.01 0.24 0.08 -0.55 8.25 8.01 1pfjA1 ILE 55 HA 0.00 0.14 1.07 -0.75 4.18 4.63 1pfjA1 ILE 55 HB -0.01 0.01 0.19 -0.04 1.89 2.04 1pfjA1 ILE 55 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.29 1pfjA1 ILE 55 HG13 -0.02 0.06 -0.04 -0.04 1.21 1.17 1pfjA1 ILE 55 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1pfjA1 ILE 55 HD13 -0.02 0.02 -0.18 -0.04 0.88 0.67 1pfjA1 SER 56 H 0.01 0.27 0.14 -0.55 8.46 8.33 1pfjA1 SER 56 HA 0.00 0.22 0.94 -0.75 4.49 4.90 1pfjA1 SER 56 HB2 0.01 0.02 -0.04 -0.04 3.95 3.90 1pfjA1 SER 56 HB3 0.02 -0.03 0.16 -0.04 3.93 4.03 1pfjA1 PRO 57 HA 0.01 0.15 1.08 -0.51 4.44 5.18 1pfjA1 PRO 57 HB2 -0.02 0.12 0.21 -0.04 2.28 2.55 1pfjA1 PRO 57 HB3 -0.01 -0.42 0.21 -0.04 2.02 1.77 1pfjA1 PRO 57 HG2 -0.00 0.07 -0.05 -0.04 2.03 2.00 1pfjA1 PRO 57 HG3 0.02 0.10 -0.28 -0.04 2.03 1.82 1pfjA1 PRO 57 HD2 0.00 0.07 0.08 -0.04 3.68 3.79 1pfjA1 PRO 57 HD3 0.02 0.30 0.14 -0.04 3.65 4.07 1pfjA1 GLU 58 H 0.00 0.10 -0.25 -0.55 8.60 7.91 1pfjA1 GLU 58 HA -0.01 0.25 0.87 -0.75 4.29 4.64 1pfjA1 GLU 58 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 1pfjA1 GLU 58 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 1pfjA1 GLU 58 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.28 1pfjA1 GLU 58 HG3 -0.01 0.05 -0.22 -0.04 2.34 2.11 1pfjA1 GLY 59 H 0.00 -0.02 -0.07 -0.55 8.43 7.80 1pfjA1 GLY 59 HA2 0.01 0.23 0.67 -0.51 4.01 4.41 1pfjA1 GLY 59 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 1pfjA1 LYS 60 H 0.02 0.06 -0.17 -0.55 8.42 7.78 1pfjA1 LYS 60 HA 0.03 0.30 0.97 -0.75 4.32 4.86 1pfjA1 LYS 60 HB2 0.03 -0.13 0.23 -0.04 1.87 1.96 1pfjA1 LYS 60 HB3 0.05 -0.14 0.24 -0.04 1.79 1.89 1pfjA1 LYS 60 HG2 0.01 -0.36 -0.11 -0.04 1.46 0.96 1pfjA1 LYS 60 HG3 0.02 0.14 0.19 -0.04 1.46 1.77 1pfjA1 LYS 60 HD2 0.02 -0.04 0.11 -0.04 1.69 1.73 1pfjA1 LYS 60 HD3 0.01 0.34 -0.21 -0.04 1.68 1.78 1pfjA1 LYS 60 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1pfjA1 LYS 60 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1pfjA1 ALA 61 H 0.05 0.14 0.13 -0.55 8.40 8.18 1pfjA1 ALA 61 HA 0.05 0.08 0.34 -0.75 4.34 4.06 1pfjA1 ALA 61 HB3 0.09 0.00 0.07 -0.04 1.41 1.53 1pfjA1 LYS 62 H 0.28 -0.06 -0.15 -0.55 8.42 7.93 1pfjA1 LYS 62 HA 0.09 0.21 0.43 -0.75 4.32 4.30 1pfjA1 LYS 62 HB2 0.35 0.06 0.33 -0.04 1.87 2.56 1pfjA1 LYS 62 HB3 0.14 0.08 0.24 -0.04 1.79 2.21 1pfjA1 LYS 62 HG2 0.12 0.16 -0.76 -0.04 1.46 0.94 1pfjA1 LYS 62 HG3 0.38 -0.10 -0.30 -0.04 1.46 1.40 1pfjA1 LYS 62 HD2 -0.04 -0.02 -0.14 -0.04 1.69 1.45 1pfjA1 LYS 62 HD3 0.13 -0.04 -0.02 -0.04 1.68 1.71 1pfjA1 LYS 62 HE2 -0.06 -0.04 -0.13 -0.04 2.99 2.73 1pfjA1 LYS 62 HE3 -0.03 -0.02 -0.12 -0.04 2.99 2.78 1pfjA1 ILE 63 H 0.02 0.00 -0.03 -0.55 8.25 7.69 1pfjA1 ILE 63 HA -0.05 -0.02 0.38 -0.75 4.18 3.74 1pfjA1 ILE 63 HB -0.11 -0.03 -0.01 -0.04 1.89 1.71 1pfjA1 ILE 63 HG12 -0.28 -0.03 0.65 -0.04 1.49 1.78 1pfjA1 ILE 63 HG13 -0.04 -0.17 0.18 -0.04 1.21 1.14 1pfjA1 ILE 63 HG23 -0.04 0.05 -0.47 -0.04 0.93 0.42 1pfjA1 ILE 63 HD13 0.01 -0.04 0.02 -0.04 0.88 0.83 1pfjA1 GLN 64 H -0.01 0.08 0.10 -0.55 8.47 8.10 1pfjA1 GLN 64 HA 0.03 0.45 1.20 -0.75 4.36 5.28 1pfjA1 GLN 64 HB2 0.14 0.09 0.04 -0.04 2.15 2.37 1pfjA1 GLN 64 HB3 0.32 -0.09 -0.12 -0.04 2.02 2.09 1pfjA1 GLN 64 HG2 0.07 -0.09 0.07 -0.04 2.40 2.40 1pfjA1 GLN 64 HG3 0.05 0.03 -0.16 -0.04 2.39 2.28 1pfjA1 GLN 64 HE21 0.04 0.01 -0.02 -0.04 6.97 6.95 1pfjA1 GLN 64 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 1pfjA1 LEU 65 H 0.11 0.49 0.35 -0.55 8.37 8.77 1pfjA1 LEU 65 HA 0.04 0.17 1.15 -0.75 4.35 4.95 1pfjA1 LEU 65 HB2 0.06 0.05 0.13 -0.04 1.64 1.84 1pfjA1 LEU 65 HB3 0.08 -0.02 -0.00 -0.04 1.64 1.65 1pfjA1 LEU 65 HG 0.16 0.02 -0.06 -0.04 1.64 1.71 1pfjA1 LEU 65 HD13 0.31 -0.04 -0.09 -0.04 0.93 1.06 1pfjA1 LEU 65 HD23 0.14 -0.02 -0.14 -0.04 0.89 0.83 1pfjA1 GLN 66 H 0.01 0.39 0.33 -0.55 8.47 8.66 1pfjA1 GLN 66 HA -0.03 0.35 1.04 -0.75 4.36 4.97 1pfjA1 GLN 66 HB2 -0.01 -0.05 -0.16 -0.04 2.15 1.89 1pfjA1 GLN 66 HB3 -0.02 -0.03 -0.05 -0.04 2.02 1.88 1pfjA1 GLN 66 HG2 -0.05 -0.02 -0.10 -0.04 2.40 2.20 1pfjA1 GLN 66 HG3 -0.04 0.04 0.08 -0.04 2.39 2.42 1pfjA1 GLN 66 HE21 -0.02 0.00 -0.09 -0.04 6.97 6.82 1pfjA1 GLN 66 HE22 -0.02 0.00 -0.12 -0.04 7.69 7.51 1pfjA1 LEU 67 H -0.06 0.55 0.35 -0.55 8.37 8.66 1pfjA1 LEU 67 HA -0.02 0.38 0.94 -0.75 4.35 4.89 1pfjA1 LEU 67 HB2 -0.02 -0.10 -0.10 -0.04 1.64 1.37 1pfjA1 LEU 67 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.40 1pfjA1 LEU 67 HG -0.01 0.17 0.32 -0.04 1.64 2.07 1pfjA1 LEU 67 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1pfjA1 LEU 67 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.77 1pfjA1 VAL 68 H -0.03 0.42 0.17 -0.55 8.24 8.25 1pfjA1 VAL 68 HA -0.08 0.19 1.21 -0.75 4.13 4.71 1pfjA1 VAL 68 HB -0.03 0.13 -0.17 -0.04 2.12 2.01 1pfjA1 VAL 68 HG13 -0.04 0.05 -0.16 -0.04 0.97 0.78 1pfjA1 VAL 68 HG23 -0.03 -0.07 -0.35 -0.04 0.95 0.46 1pfjA1 LEU 69 H -0.09 0.89 0.32 -0.55 8.37 8.94 1pfjA1 LEU 69 HA -0.20 0.05 0.85 -0.75 4.35 4.30 1pfjA1 LEU 69 HB2 -0.15 -0.22 0.08 -0.04 1.64 1.31 1pfjA1 LEU 69 HB3 -0.36 0.02 0.12 -0.04 1.64 1.38 1pfjA1 LEU 69 HG -0.08 -0.10 -0.11 -0.04 1.64 1.31 1pfjA1 LEU 69 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.79 1pfjA1 LEU 69 HD23 -0.12 0.06 -0.46 -0.04 0.89 0.34 1pfjA1 HIS 70 H -0.46 0.28 0.21 -0.55 8.41 7.89 1pfjA1 HIS 70 HA 0.02 0.12 0.40 -0.75 4.63 4.41 1pfjA1 HIS 70 HB2 0.02 -0.01 0.05 -0.04 3.26 3.28 1pfjA1 HIS 70 HB3 0.03 0.08 0.09 -0.04 3.20 3.35 1pfjA1 HIS 70 HD2 0.03 0.10 -0.21 -0.04 6.97 6.84 1pfjA1 HIS 70 HE1 0.02 -0.06 0.04 -0.04 7.75 7.71 1pfjA1 ALA 71 H -0.47 -0.11 -0.63 -0.55 8.40 6.64 1pfjA1 ALA 71 HA 0.12 0.11 0.41 -0.75 4.34 4.22 1pfjA1 ALA 71 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1pfjA1 GLY 72 H 0.01 0.10 0.04 -0.55 8.43 8.03 1pfjA1 GLY 72 HA2 -0.01 0.31 0.88 -0.51 4.01 4.67 1pfjA1 GLY 72 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.88 1pfjA1 ASP 73 H -0.05 0.32 -0.41 -0.55 8.40 7.70 1pfjA1 ASP 73 HA -0.04 0.19 1.01 -0.75 4.63 5.04 1pfjA1 ASP 73 HB2 -0.06 -0.08 0.02 -0.04 2.71 2.55 1pfjA1 ASP 73 HB3 -0.04 0.09 -0.04 -0.04 2.70 2.67 1pfjA1 THR 74 H -0.06 0.16 0.15 -0.55 8.28 7.98 1pfjA1 THR 74 HA -0.08 0.24 1.08 -0.75 4.39 4.87 1pfjA1 THR 74 HB -0.08 -0.04 -0.07 -0.04 4.32 4.08 1pfjA1 THR 74 HG23 -0.06 0.05 -0.11 -0.04 1.22 1.07 1pfjA1 THR 75 H -0.12 0.67 0.30 -0.55 8.28 8.58 1pfjA1 THR 75 HA -0.23 0.15 0.93 -0.75 4.39 4.48 1pfjA1 THR 75 HB -0.22 -0.04 0.11 -0.04 4.32 4.12 1pfjA1 THR 75 HG23 -0.38 -0.01 -0.17 -0.04 1.22 0.61 1pfjA1 ASN 76 H -0.29 0.19 0.10 -0.55 8.53 7.98 1pfjA1 ASN 76 HA -0.09 0.39 1.20 -0.75 4.76 5.51 1pfjA1 ASN 76 HB2 -0.19 -0.08 0.10 -0.04 2.88 2.67 1pfjA1 ASN 76 HB3 -0.08 0.04 0.06 -0.04 2.79 2.77 1pfjA1 ASN 76 HD21 -0.07 -0.01 -0.05 -0.04 7.03 6.87 1pfjA1 ASN 76 HD22 -0.06 0.02 -0.09 -0.04 7.74 7.57 1pfjA1 PHE 77 H 0.04 0.57 0.36 -0.55 8.34 8.76 1pfjA1 PHE 77 HA -0.22 0.15 0.94 -0.75 4.62 4.73 1pfjA1 PHE 77 HB2 -0.12 -0.02 -0.21 -0.04 3.15 2.75 1pfjA1 PHE 77 HB3 -0.26 0.00 -0.06 -0.04 3.06 2.69 1pfjA1 PHE 77 HD2 -0.23 -0.06 -0.07 -0.04 7.28 6.88 1pfjA1 PHE 77 HE2 -0.32 -0.00 -0.20 -0.04 7.38 6.81 1pfjA1 PHE 77 HZ -2.68 -0.03 -0.15 -0.04 7.32 4.41 1pfjA1 HIS 78 H 0.21 0.38 0.36 -0.55 8.41 8.81 1pfjA1 HIS 78 HA 0.08 0.31 1.11 -0.75 4.63 5.37 1pfjA1 HIS 78 HB2 0.01 -0.14 -0.18 -0.04 3.26 2.92 1pfjA1 HIS 78 HB3 -0.00 0.09 -0.03 -0.04 3.20 3.22 1pfjA1 HIS 78 HD2 0.05 -0.11 -0.24 -0.04 6.97 6.63 1pfjA1 HIS 78 HE1 0.08 0.10 0.01 -0.04 7.75 7.90 1pfjA1 PHE 79 H -0.42 0.57 0.34 -0.55 8.34 8.27 1pfjA1 PHE 79 HA 0.11 0.06 1.02 -0.75 4.62 5.05 1pfjA1 PHE 79 HB2 -0.10 0.04 0.23 -0.04 3.15 3.27 1pfjA1 PHE 79 HB3 -0.02 -0.01 0.13 -0.04 3.06 3.13 1pfjA1 PHE 79 HD2 -0.12 0.23 0.11 -0.04 7.28 7.46 1pfjA1 PHE 79 HE2 -0.10 -0.01 -0.07 -0.04 7.38 7.16 1pfjA1 PHE 79 HZ -0.12 -0.01 -0.10 -0.04 7.32 7.06 1pfjA1 SER 80 H 0.22 0.21 0.05 -0.55 8.46 8.39 1pfjA1 SER 80 HA 0.19 -0.02 0.42 -0.75 4.49 4.32 1pfjA1 SER 80 HB2 0.36 0.13 0.18 -0.04 3.95 4.59 1pfjA1 SER 80 HB3 0.31 -0.08 -0.57 -0.04 3.93 3.54 1pfjA1 ASN 81 H 0.09 0.21 0.12 -0.55 8.53 8.41 1pfjA1 ASN 81 HA 0.05 0.28 0.64 -0.75 4.76 4.98 1pfjA1 ASN 81 HB2 0.06 -0.19 -0.02 -0.04 2.88 2.69 1pfjA1 ASN 81 HB3 0.04 -0.07 0.17 -0.04 2.79 2.89 1pfjA1 ASN 81 HD21 0.05 0.05 0.01 -0.04 7.03 7.10 1pfjA1 ASN 81 HD22 0.04 -0.05 0.07 -0.04 7.74 7.76 1pfjA1 GLU 82 H 0.03 0.20 0.15 -0.55 8.60 8.44 1pfjA1 GLU 82 HA 0.02 0.13 0.39 -0.75 4.29 4.09 1pfjA1 GLU 82 HB2 0.02 0.02 0.16 -0.04 2.09 2.25 1pfjA1 GLU 82 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 1pfjA1 GLU 82 HG2 0.02 0.04 0.13 -0.04 2.34 2.49 1pfjA1 GLU 82 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1pfjA1 SER 83 H 0.03 -0.10 -0.33 -0.55 8.46 7.52 1pfjA1 SER 83 HA 0.02 0.26 0.61 -0.75 4.49 4.63 1pfjA1 SER 83 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.88 1pfjA1 SER 83 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1pfjA1 THR 84 H 0.04 -0.01 -0.11 -0.55 8.28 7.65 1pfjA1 THR 84 HA 0.02 0.27 0.88 -0.75 4.39 4.81 1pfjA1 THR 84 HB 0.06 0.02 -0.04 -0.04 4.32 4.32 1pfjA1 THR 84 HG23 0.03 0.01 0.08 -0.04 1.22 1.30 1pfjA1 ALA 85 H 0.05 0.20 -0.30 -0.55 8.40 7.80 1pfjA1 ALA 85 HA 0.07 0.18 0.72 -0.75 4.34 4.55 1pfjA1 ALA 85 HB3 0.12 0.07 0.31 -0.04 1.41 1.88 1pfjA1 VAL 86 H -0.02 0.27 -0.29 -0.55 8.24 7.65 1pfjA1 VAL 86 HA -0.02 0.27 0.56 -0.75 4.13 4.19 1pfjA1 VAL 86 HB -0.02 -0.09 0.06 -0.04 2.12 2.04 1pfjA1 VAL 86 HG13 -0.01 0.03 0.08 -0.04 0.97 1.03 1pfjA1 VAL 86 HG23 0.01 0.06 -0.56 -0.04 0.95 0.42 1pfjA1 LYS 87 H -0.03 0.23 0.10 -0.55 8.42 8.16 1pfjA1 LYS 87 HA -0.06 0.09 0.34 -0.75 4.32 3.94 1pfjA1 LYS 87 HB2 -0.03 0.00 0.16 -0.04 1.87 1.96 1pfjA1 LYS 87 HB3 -0.04 0.06 -0.03 -0.04 1.79 1.74 1pfjA1 LYS 87 HG2 -0.04 0.01 0.07 -0.04 1.46 1.45 1pfjA1 LYS 87 HG3 -0.03 0.04 0.07 -0.04 1.46 1.50 1pfjA1 LYS 87 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1pfjA1 LYS 87 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 1pfjA1 LYS 87 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 1pfjA1 LYS 87 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1pfjA1 GLU 88 H -0.05 0.08 -0.26 -0.55 8.60 7.82 1pfjA1 GLU 88 HA -0.08 0.07 0.34 -0.75 4.29 3.88 1pfjA1 GLU 88 HB2 -0.07 0.08 0.08 -0.04 2.09 2.13 1pfjA1 GLU 88 HB3 -0.04 0.05 0.12 -0.04 1.99 2.08 1pfjA1 GLU 88 HG2 -0.06 -0.12 -0.18 -0.04 2.34 1.95 1pfjA1 GLU 88 HG3 -0.02 0.35 0.17 -0.04 2.34 2.81 1pfjA1 ARG 89 H -0.17 0.13 0.00 -0.55 8.46 7.87 1pfjA1 ARG 89 HA -0.80 0.02 0.44 -0.75 4.34 3.24 1pfjA1 ARG 89 HB2 -0.36 0.09 0.03 -0.04 1.90 1.62 1pfjA1 ARG 89 HB3 -1.48 0.00 0.13 -0.04 1.80 0.41 1pfjA1 ARG 89 HG2 -0.10 -0.09 0.23 -0.04 1.67 1.67 1pfjA1 ARG 89 HG3 0.07 0.05 0.07 -0.04 1.67 1.82 1pfjA1 ARG 89 HD2 0.08 0.07 0.10 -0.04 3.22 3.43 1pfjA1 ARG 89 HD3 -0.15 -0.19 0.03 -0.04 3.22 2.87 1pfjA1 ASP 90 H -0.18 0.74 -0.26 -0.55 8.40 8.15 1pfjA1 ASP 90 HA -0.13 -0.02 0.27 -0.75 4.63 3.99 1pfjA1 ASP 90 HB2 -0.08 -0.04 -0.42 -0.04 2.71 2.12 1pfjA1 ASP 90 HB3 -0.08 0.04 0.12 -0.04 2.70 2.74 1pfjA1 ALA 91 H -0.12 0.92 -0.04 -0.55 8.40 8.61 1pfjA1 ALA 91 HA -0.07 -0.01 0.37 -0.75 4.34 3.87 1pfjA1 ALA 91 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 1pfjA1 VAL 92 H -0.23 0.40 -0.23 -0.55 8.24 7.63 1pfjA1 VAL 92 HA -0.10 -0.03 0.31 -0.75 4.13 3.56 1pfjA1 VAL 92 HB -0.74 0.14 0.31 -0.04 2.12 1.78 1pfjA1 VAL 92 HG13 0.04 -0.04 -0.13 -0.04 0.97 0.80 1pfjA1 VAL 92 HG23 -0.25 -0.00 -0.03 -0.04 0.95 0.62 1pfjA1 LYS 93 H -0.25 0.54 -0.01 -0.55 8.42 8.14 1pfjA1 LYS 93 HA 0.00 -0.07 0.37 -0.75 4.32 3.88 1pfjA1 LYS 93 HB2 -0.03 -0.07 0.03 -0.04 1.87 1.76 1pfjA1 LYS 93 HB3 -0.10 0.19 0.12 -0.04 1.79 1.96 1pfjA1 LYS 93 HG2 -0.04 0.09 -0.19 -0.04 1.46 1.28 1pfjA1 LYS 93 HG3 -0.02 -0.13 -0.14 -0.04 1.46 1.14 1pfjA1 LYS 93 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1pfjA1 LYS 93 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 1pfjA1 LYS 93 HE2 -0.01 -0.11 -0.09 -0.04 2.99 2.74 1pfjA1 LYS 93 HE3 -0.03 0.10 -0.04 -0.04 2.99 2.99 1pfjA1 ASP 94 H -0.08 0.69 -0.25 -0.55 8.40 8.21 1pfjA1 ASP 94 HA -0.03 -0.08 0.25 -0.75 4.63 4.01 1pfjA1 ASP 94 HB2 -0.06 0.10 0.09 -0.04 2.71 2.81 1pfjA1 ASP 94 HB3 -0.04 0.13 0.12 -0.04 2.70 2.87 1pfjA1 LEU 95 H -0.02 0.75 -0.73 -0.55 8.37 7.82 1pfjA1 LEU 95 HA 0.02 0.05 0.64 -0.75 4.35 4.30 1pfjA1 LEU 95 HB2 0.06 -0.04 0.12 -0.04 1.64 1.73 1pfjA1 LEU 95 HB3 0.05 -0.11 0.02 -0.04 1.64 1.56 1pfjA1 LEU 95 HG -0.03 0.25 0.22 -0.04 1.64 2.04 1pfjA1 LEU 95 HD13 0.00 -0.06 -0.12 -0.04 0.93 0.71 1pfjA1 LEU 95 HD23 -0.01 -0.04 -0.17 -0.04 0.89 0.63 1pfjA1 LEU 96 H 0.04 0.41 0.19 -0.55 8.37 8.46 1pfjA1 LEU 96 HA 0.08 -0.02 0.38 -0.75 4.35 4.03 1pfjA1 LEU 96 HB2 0.01 0.12 0.27 -0.04 1.64 2.01 1pfjA1 LEU 96 HB3 0.00 -0.03 0.03 -0.04 1.64 1.59 1pfjA1 LEU 96 HG 0.07 0.02 0.01 -0.04 1.64 1.69 1pfjA1 LEU 96 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 1pfjA1 LEU 96 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.01 1pfjA1 GLN 97 H -0.01 0.45 -0.15 -0.55 8.47 8.21 1pfjA1 GLN 97 HA -0.06 0.00 0.40 -0.75 4.36 3.94 1pfjA1 GLN 97 HB2 -0.03 0.09 -0.06 -0.04 2.15 2.11 1pfjA1 GLN 97 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.01 1pfjA1 GLN 97 HG2 -0.03 -0.02 -0.03 -0.04 2.40 2.28 1pfjA1 GLN 97 HG3 -0.03 -0.07 -0.04 -0.04 2.39 2.20 1pfjA1 GLN 97 HE21 -0.02 0.08 -0.17 -0.04 6.97 6.82 1pfjA1 GLN 97 HE22 -0.03 -0.20 -1.10 -0.04 7.69 6.33 1pfjA1 GLN 98 H 0.00 0.53 -0.98 -0.55 8.47 7.47 1pfjA1 GLN 98 HA -0.02 0.05 0.71 -0.75 4.36 4.35 1pfjA1 GLN 98 HB2 0.01 0.35 0.35 -0.04 2.15 2.81 1pfjA1 GLN 98 HB3 0.04 -0.04 0.22 -0.04 2.02 2.20 1pfjA1 GLN 98 HG2 0.01 -0.04 0.13 -0.04 2.40 2.46 1pfjA1 GLN 98 HG3 0.00 -0.03 0.07 -0.04 2.39 2.39 1pfjA1 GLN 98 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1pfjA1 GLN 98 HE22 0.01 -0.01 0.00 -0.04 7.69 7.64 1pfjA1 LEU 99 H 0.06 0.51 0.16 -0.55 8.37 8.56 1pfjA1 LEU 99 HA 0.12 0.09 0.70 -0.75 4.35 4.51 1pfjA1 LEU 99 HB2 0.57 -0.04 -0.02 -0.04 1.64 2.11 1pfjA1 LEU 99 HB3 0.41 0.08 0.17 -0.04 1.64 2.27 1pfjA1 LEU 99 HG 0.17 0.01 0.02 -0.04 1.64 1.80 1pfjA1 LEU 99 HD13 0.21 0.02 0.02 -0.04 0.93 1.15 1pfjA1 LEU 99 HD23 0.28 0.03 -0.05 -0.04 0.89 1.11 1pfjA1 LEU 100 H -0.08 0.49 0.02 -0.55 8.37 8.25 1pfjA1 LEU 100 HA -0.96 -0.06 0.34 -0.75 4.35 2.92 1pfjA1 LEU 100 HB2 -0.17 -0.07 0.06 -0.04 1.64 1.41 1pfjA1 LEU 100 HB3 -0.16 0.08 0.07 -0.04 1.64 1.59 1pfjA1 LEU 100 HG -0.23 0.08 -0.37 -0.04 1.64 1.08 1pfjA1 LEU 100 HD13 -0.37 -0.00 0.05 -0.04 0.93 0.57 1pfjA1 LEU 100 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 1pfjA1 PRO 101 HA -0.20 0.17 0.37 -0.51 4.44 4.27 1pfjA1 PRO 101 HB2 -0.07 0.07 -0.04 -0.04 2.28 2.20 1pfjA1 PRO 101 HB3 -0.08 -0.09 0.12 -0.04 2.02 1.92 1pfjA1 PRO 101 HG2 -0.06 0.17 0.06 -0.04 2.03 2.16 1pfjA1 PRO 101 HG3 -0.09 -0.07 0.03 -0.04 2.03 1.86 1pfjA1 PRO 101 HD2 -0.10 -0.08 -1.14 -0.04 3.68 2.31 1pfjA1 PRO 101 HD3 -0.16 0.07 -0.20 -0.04 3.65 3.32 1pfjA1 LYS 102 H -0.25 1.27 -0.20 -0.55 8.42 8.69 1pfjA1 LYS 102 HA 0.02 0.08 0.64 -0.75 4.32 4.31 1pfjA1 LYS 102 HB2 0.46 -0.04 0.11 -0.04 1.87 2.36 1pfjA1 LYS 102 HB3 0.18 -0.09 0.04 -0.04 1.79 1.88 1pfjA1 LYS 102 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 1pfjA1 LYS 102 HG3 0.16 0.13 0.32 -0.04 1.46 2.02 1pfjA1 LYS 102 HD2 0.21 0.07 0.10 -0.04 1.69 2.03 1pfjA1 LYS 102 HD3 0.17 -0.08 0.00 -0.04 1.68 1.74 1pfjA1 LYS 102 HE2 0.07 0.02 0.01 -0.04 2.99 3.04 1pfjA1 LYS 102 HE3 0.09 0.02 0.01 -0.04 2.99 3.06 1pfjA1 PHE 103 H -0.69 0.26 -0.02 -0.55 8.34 7.35 1pfjA1 PHE 103 HA 0.04 0.18 0.85 -0.75 4.62 4.94 1pfjA1 PHE 103 HB2 0.07 0.03 0.08 -0.04 3.15 3.29 1pfjA1 PHE 103 HB3 0.10 -0.10 0.02 -0.04 3.06 3.04 1pfjA1 PHE 103 HD2 0.10 0.00 -0.09 -0.04 7.28 7.25 1pfjA1 PHE 103 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.13 1pfjA1 PHE 103 HZ -0.79 -0.04 -0.08 -0.04 7.32 6.36 1pfjA1 LYS 104 H -0.41 0.16 -0.48 -0.55 8.42 7.13 1pfjA1 LYS 104 HA -0.07 0.04 0.54 -0.75 4.32 4.07 1pfjA1 LYS 104 HB2 -0.37 0.11 0.10 -0.04 1.87 1.67 1pfjA1 LYS 104 HB3 -0.10 -0.03 -0.01 -0.04 1.79 1.60 1pfjA1 LYS 104 HG2 0.13 -0.14 -0.82 -0.04 1.46 0.59 1pfjA1 LYS 104 HG3 0.09 -0.09 -0.08 -0.04 1.46 1.33 1pfjA1 LYS 104 HD2 0.03 -0.02 0.34 -0.04 1.69 2.00 1pfjA1 LYS 104 HD3 0.15 -0.01 0.11 -0.04 1.68 1.89 1pfjA1 LYS 104 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 1pfjA1 LYS 104 HE3 0.02 -0.03 0.03 -0.04 2.99 2.98 1pfjA1 ARG 105 H -0.06 0.10 -0.02 -0.55 8.46 7.92 1pfjA1 ARG 105 HA -0.09 0.07 0.52 -0.75 4.34 4.08 1pfjA1 ARG 105 HB2 -0.03 -0.05 0.10 -0.04 1.90 1.88 1pfjA1 ARG 105 HB3 -0.04 0.01 -0.14 -0.04 1.80 1.60 1pfjA1 ARG 105 HG2 -0.03 0.03 0.05 -0.04 1.67 1.68 1pfjA1 ARG 105 HG3 -0.05 0.18 0.07 -0.04 1.67 1.83 1pfjA1 ARG 105 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1pfjA1 ARG 105 HD3 -0.02 -0.07 0.00 -0.04 3.22 3.10 1pfjA1 LYS 106 H -0.08 0.10 0.23 -0.55 8.42 8.12 1pfjA1 LYS 106 HA -0.05 0.15 0.73 -0.75 4.32 4.39 1pfjA1 LYS 106 HB2 -0.08 0.07 0.03 -0.04 1.87 1.86 1pfjA1 LYS 106 HB3 -0.06 -0.06 0.16 -0.04 1.79 1.79 1pfjA1 LYS 106 HG2 -0.04 0.00 0.03 -0.04 1.46 1.41 1pfjA1 LYS 106 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1pfjA1 LYS 106 HD2 -0.04 0.04 -0.35 -0.04 1.69 1.30 1pfjA1 LYS 106 HD3 -0.03 -0.05 -0.21 -0.04 1.68 1.35 1pfjA1 LYS 106 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1pfjA1 LYS 106 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1pfjA1 ALA 107 H -0.04 0.09 0.17 -0.55 8.40 8.06 1pfjA1 ALA 107 HA -0.02 0.20 0.94 -0.75 4.34 4.70 1pfjA1 ALA 107 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1pfjA1 ASN 108 H -0.02 0.07 0.04 -0.55 8.53 8.08 1pfjA1 ASN 108 HA -0.02 0.12 0.16 -0.75 4.76 4.27 1pfjA1 ASN 108 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 1pfjA1 ASN 108 HB3 -0.01 0.02 0.06 -0.04 2.79 2.82 1pfjA1 ASN 108 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 1pfjA1 ASN 108 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70