============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 17 0.840 7.458 -3.047 10.578 -99.200 -91.000 TRP 29 1.040 19.379 1.393 2.627 -99.200 -91.000 TRP6 29 1.020 20.260 -0.832 2.396 -99.200 -91.000 PHE 32 1.000 11.423 -7.006 4.660 -99.200 -91.000 TYR 34 0.840 10.026 -13.188 -1.757 -99.200 -91.000 TYR 48 0.840 17.938 4.389 -3.006 -99.200 -91.000 HIS 50 0.900 26.959 1.982 1.073 -99.200 -91.000 PHE 51 1.000 17.376 -0.176 -2.902 -99.200 -91.000 PHE 62 1.000 9.134 -8.338 -3.251 -99.200 -91.000 PHE 64 1.000 9.835 -1.013 5.908 -99.200 -91.000 PHE 67 1.000 10.346 9.464 -0.377 -99.200 -91.000 PHE 79 1.000 7.637 3.826 7.279 -99.200 -91.000 TRP 84 1.040 16.770 -5.708 -8.904 -99.200 -91.000 TRP6 84 1.020 17.082 -4.013 -10.565 -99.200 -91.000 PHE 111 1.000 2.450 -0.711 1.833 -99.200 -91.000 PHE 115 1.000 8.952 4.043 -8.050 -99.200 -91.000 PHE 127 1.000 12.120 7.312 -11.250 -99.200 -91.000 TYR 140 0.840 -3.957 17.514 1.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wnjA14 GLY 1 HA2 -0.00 -0.08 0.15 -0.51 4.01 3.58 1wnjA14 GLY 1 HA3 -0.00 -0.03 0.10 -0.51 4.01 3.56 1wnjA14 ILE 2 H -0.00 0.02 0.05 -0.55 8.25 7.77 1wnjA14 ILE 2 HA -0.00 0.00 0.08 -0.75 4.18 3.51 1wnjA14 ILE 2 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 1wnjA14 ILE 2 HG12 -0.00 -0.00 -0.22 -0.04 1.49 1.22 1wnjA14 ILE 2 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.16 1wnjA14 ILE 2 HG23 -0.00 -0.01 0.08 -0.04 0.93 0.95 1wnjA14 ILE 2 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 1wnjA14 ARG 3 H -0.00 0.30 0.21 -0.55 8.46 8.42 1wnjA14 ARG 3 HA -0.00 0.01 0.52 -0.75 4.34 4.11 1wnjA14 ARG 3 HB2 -0.00 0.15 0.04 -0.04 1.90 2.04 1wnjA14 ARG 3 HB3 -0.00 0.01 0.04 -0.04 1.80 1.80 1wnjA14 ARG 3 HG2 0.00 -0.07 0.08 -0.04 1.67 1.65 1wnjA14 ARG 3 HG3 -0.00 0.03 0.19 -0.04 1.67 1.85 1wnjA14 ARG 3 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1wnjA14 ARG 3 HD3 0.00 -0.08 -0.06 -0.04 3.22 3.05 1wnjA14 MET 4 H -0.00 0.25 0.21 -0.55 8.47 8.38 1wnjA14 MET 4 HA -0.00 0.17 0.70 -0.75 4.52 4.64 1wnjA14 MET 4 HB2 -0.00 0.00 -0.12 -0.04 2.15 2.00 1wnjA14 MET 4 HB3 -0.00 0.01 -0.09 -0.04 2.03 1.90 1wnjA14 MET 4 HG2 -0.00 -0.15 0.10 -0.04 2.63 2.54 1wnjA14 MET 4 HG3 -0.00 0.03 0.04 -0.04 2.56 2.59 1wnjA14 MET 4 HE3 -0.01 0.02 -0.15 -0.04 2.10 1.93 1wnjA14 ALA 5 H -0.01 0.14 0.08 -0.55 8.40 8.07 1wnjA14 ALA 5 HA -0.01 0.13 0.64 -0.75 4.34 4.34 1wnjA14 ALA 5 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 1wnjA14 THR 6 H -0.01 0.42 0.22 -0.55 8.28 8.37 1wnjA14 THR 6 HA -0.01 0.02 0.52 -0.75 4.39 4.17 1wnjA14 THR 6 HB 0.00 0.00 0.09 -0.04 4.32 4.37 1wnjA14 THR 6 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.15 1wnjA14 LYS 7 H -0.03 0.70 0.40 -0.55 8.42 8.94 1wnjA14 LYS 7 HA -0.05 0.17 0.81 -0.75 4.32 4.49 1wnjA14 LYS 7 HB2 -0.05 -0.11 0.22 -0.04 1.87 1.89 1wnjA14 LYS 7 HB3 -0.03 0.09 -0.03 -0.04 1.79 1.78 1wnjA14 LYS 7 HG2 -0.02 0.08 0.08 -0.04 1.46 1.56 1wnjA14 LYS 7 HG3 -0.04 -0.09 -0.10 -0.04 1.46 1.19 1wnjA14 LYS 7 HD2 -0.03 0.03 0.01 -0.04 1.69 1.67 1wnjA14 LYS 7 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.54 1wnjA14 LYS 7 HE2 -0.04 0.07 -0.05 -0.04 2.99 2.92 1wnjA14 LYS 7 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1wnjA14 ILE 8 H -0.08 0.26 0.25 -0.55 8.25 8.12 1wnjA14 ILE 8 HA -0.14 -0.06 0.81 -0.75 4.18 4.04 1wnjA14 ILE 8 HB -0.22 0.02 -0.00 -0.04 1.89 1.64 1wnjA14 ILE 8 HG12 -0.14 -0.21 -0.26 -0.04 1.49 0.84 1wnjA14 ILE 8 HG13 -0.18 0.10 -0.09 -0.04 1.21 1.00 1wnjA14 ILE 8 HG23 -0.17 0.10 -0.22 -0.04 0.93 0.61 1wnjA14 ILE 8 HD13 -0.10 0.02 0.06 -0.04 0.88 0.82 1wnjA14 ASP 9 H -0.12 0.57 0.17 -0.55 8.40 8.46 1wnjA14 ASP 9 HA -0.06 0.15 0.87 -0.75 4.63 4.85 1wnjA14 ASP 9 HB2 -0.05 0.06 0.12 -0.04 2.71 2.81 1wnjA14 ASP 9 HB3 -0.04 0.03 0.37 -0.04 2.70 3.02 1wnjA14 LYS 10 H -0.08 0.46 -0.21 -0.55 8.42 8.03 1wnjA14 LYS 10 HA -0.14 0.07 0.38 -0.75 4.32 3.88 1wnjA14 LYS 10 HB2 -0.11 0.08 0.02 -0.04 1.87 1.81 1wnjA14 LYS 10 HB3 -0.13 0.07 0.03 -0.04 1.79 1.71 1wnjA14 LYS 10 HG2 -0.07 0.04 0.10 -0.04 1.46 1.50 1wnjA14 LYS 10 HG3 -0.06 -0.05 -0.02 -0.04 1.46 1.29 1wnjA14 LYS 10 HD2 -0.06 0.03 -0.04 -0.04 1.69 1.58 1wnjA14 LYS 10 HD3 -0.08 0.05 0.00 -0.04 1.68 1.62 1wnjA14 LYS 10 HE2 -0.05 0.02 0.03 -0.04 2.99 2.96 1wnjA14 LYS 10 HE3 -0.04 -0.06 0.02 -0.04 2.99 2.87 1wnjA14 GLU 11 H -0.04 0.09 -0.21 -0.55 8.60 7.89 1wnjA14 GLU 11 HA -0.02 0.15 0.33 -0.75 4.29 4.00 1wnjA14 GLU 11 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.06 1wnjA14 GLU 11 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 1wnjA14 GLU 11 HG2 -0.02 0.07 0.02 -0.04 2.34 2.37 1wnjA14 GLU 11 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 1wnjA14 ALA 12 H -0.02 0.06 -0.17 -0.55 8.40 7.73 1wnjA14 ALA 12 HA 0.02 0.13 0.64 -0.75 4.34 4.36 1wnjA14 ALA 12 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 1wnjA14 CYS 13 H 0.00 0.64 0.06 -0.55 8.50 8.66 1wnjA14 CYS 13 HA 0.25 0.01 0.38 -0.75 4.58 4.48 1wnjA14 CYS 13 HB2 -0.12 0.02 0.03 -0.04 2.97 2.87 1wnjA14 CYS 13 HB3 -0.04 0.00 -0.05 -0.04 2.97 2.84 1wnjA14 ARG 14 H -0.01 0.57 -0.25 -0.55 8.46 8.22 1wnjA14 ARG 14 HA 0.09 0.02 0.38 -0.75 4.34 4.08 1wnjA14 ARG 14 HB2 -0.06 0.03 0.11 -0.04 1.90 1.94 1wnjA14 ARG 14 HB3 0.02 0.04 0.08 -0.04 1.80 1.89 1wnjA14 ARG 14 HG2 0.23 -0.04 0.06 -0.04 1.67 1.88 1wnjA14 ARG 14 HG3 0.03 0.01 -0.00 -0.04 1.67 1.67 1wnjA14 ARG 14 HD2 0.08 0.03 -0.34 -0.04 3.22 2.95 1wnjA14 ARG 14 HD3 0.11 -0.01 -0.06 -0.04 3.22 3.22 1wnjA14 ALA 15 H 0.06 0.33 -0.41 -0.55 8.40 7.83 1wnjA14 ALA 15 HA 0.06 0.03 0.39 -0.75 4.34 4.07 1wnjA14 ALA 15 HB3 0.03 0.04 0.14 -0.04 1.41 1.59 1wnjA14 ALA 16 H 0.10 0.30 -0.07 -0.55 8.40 8.19 1wnjA14 ALA 16 HA 0.04 0.03 0.43 -0.75 4.34 4.08 1wnjA14 ALA 16 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 1wnjA14 TYR 17 H 0.31 0.55 -0.11 -0.55 8.29 8.49 1wnjA14 TYR 17 HA 0.44 0.00 0.35 -0.75 4.56 4.60 1wnjA14 TYR 17 HB2 0.08 -0.05 -0.04 -0.04 3.06 3.01 1wnjA14 TYR 17 HB3 0.06 0.04 0.09 -0.04 2.98 3.14 1wnjA14 TYR 17 HD2 -0.31 -0.00 -0.13 -0.04 7.15 6.66 1wnjA14 TYR 17 HE2 -0.11 -0.01 -0.08 -0.04 6.85 6.61 1wnjA14 ASN 18 H 0.22 0.64 -0.28 -0.55 8.53 8.56 1wnjA14 ASN 18 HA -0.07 0.01 0.26 -0.75 4.76 4.21 1wnjA14 ASN 18 HB2 0.11 0.05 0.11 -0.04 2.88 3.11 1wnjA14 ASN 18 HB3 0.06 0.15 0.16 -0.04 2.79 3.12 1wnjA14 ASN 18 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1wnjA14 ASN 18 HD22 0.02 -0.06 -0.05 -0.04 7.74 7.61 1wnjA14 LEU 19 H 0.04 0.33 -0.20 -0.55 8.37 7.99 1wnjA14 LEU 19 HA -0.01 -0.04 0.54 -0.75 4.35 4.10 1wnjA14 LEU 19 HB2 -0.00 0.16 0.20 -0.04 1.64 1.96 1wnjA14 LEU 19 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 1wnjA14 LEU 19 HG -0.03 -0.08 0.07 -0.04 1.64 1.56 1wnjA14 LEU 19 HD13 0.00 0.06 0.03 -0.04 0.93 0.98 1wnjA14 LEU 19 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1wnjA14 VAL 20 H 0.05 0.42 -0.05 -0.55 8.24 8.11 1wnjA14 VAL 20 HA -0.00 0.18 0.27 -0.75 4.13 3.82 1wnjA14 VAL 20 HB 0.18 0.04 0.01 -0.04 2.12 2.31 1wnjA14 VAL 20 HG13 -0.45 0.02 -0.20 -0.04 0.97 0.29 1wnjA14 VAL 20 HG23 -0.01 -0.06 -0.40 -0.04 0.95 0.45 1wnjA14 ARG 21 H -0.07 0.51 -0.36 -0.55 8.46 7.98 1wnjA14 ARG 21 HA -0.07 0.01 0.47 -0.75 4.34 4.00 1wnjA14 ARG 21 HB2 -0.83 0.02 -0.01 -0.04 1.90 1.03 1wnjA14 ARG 21 HB3 -0.29 0.05 -0.00 -0.04 1.80 1.52 1wnjA14 ARG 21 HG2 -0.23 0.01 0.06 -0.04 1.67 1.47 1wnjA14 ARG 21 HG3 -0.46 -0.06 -0.03 -0.04 1.67 1.07 1wnjA14 ARG 21 HD2 -0.09 -0.06 -0.08 -0.04 3.22 2.95 1wnjA14 ARG 21 HD3 -0.06 0.04 -0.35 -0.04 3.22 2.81 1wnjA14 ASP 22 H -0.01 0.46 -0.24 -0.55 8.40 8.06 1wnjA14 ASP 22 HA 0.01 -0.01 0.46 -0.75 4.63 4.33 1wnjA14 ASP 22 HB2 -0.01 0.23 0.26 -0.04 2.71 3.15 1wnjA14 ASP 22 HB3 -0.00 -0.08 0.17 -0.04 2.70 2.74 1wnjA14 ASP 23 H 0.02 0.01 0.21 -0.55 8.40 8.09 1wnjA14 ASP 23 HA 0.02 0.25 0.71 -0.75 4.63 4.86 1wnjA14 ASP 23 HB2 0.02 -0.07 0.13 -0.04 2.71 2.74 1wnjA14 ASP 23 HB3 0.01 -0.01 0.06 -0.04 2.70 2.71 1wnjA14 GLY 24 H 0.00 -0.03 -0.03 -0.55 8.43 7.83 1wnjA14 GLY 24 HA2 -0.01 0.19 0.69 -0.51 4.01 4.37 1wnjA14 GLY 24 HA3 -0.01 -0.04 0.26 -0.51 4.01 3.71 1wnjA14 SER 25 H -0.01 0.18 -0.29 -0.55 8.46 7.79 1wnjA14 SER 25 HA -0.02 -0.06 0.52 -0.75 4.49 4.17 1wnjA14 SER 25 HB2 -0.02 -0.07 0.16 -0.04 3.95 3.98 1wnjA14 SER 25 HB3 -0.01 0.34 0.04 -0.04 3.93 4.26 1wnjA14 ALA 26 H -0.04 0.08 0.18 -0.55 8.40 8.07 1wnjA14 ALA 26 HA -0.04 0.17 0.50 -0.75 4.34 4.22 1wnjA14 ALA 26 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 1wnjA14 VAL 27 H -0.08 0.02 -0.20 -0.55 8.24 7.43 1wnjA14 VAL 27 HA -0.22 0.02 0.53 -0.75 4.13 3.71 1wnjA14 VAL 27 HB -0.11 -0.02 0.05 -0.04 2.12 1.99 1wnjA14 VAL 27 HG13 -0.26 -0.01 -0.06 -0.04 0.97 0.60 1wnjA14 VAL 27 HG23 -0.18 -0.03 -0.05 -0.04 0.95 0.65 1wnjA14 ILE 28 H -0.19 0.34 0.48 -0.55 8.25 8.33 1wnjA14 ILE 28 HA -0.01 0.29 0.82 -0.75 4.18 4.52 1wnjA14 ILE 28 HB 0.05 0.07 0.15 -0.04 1.89 2.12 1wnjA14 ILE 28 HG12 0.16 0.05 -0.03 -0.04 1.49 1.62 1wnjA14 ILE 28 HG13 0.19 -0.07 -0.02 -0.04 1.21 1.27 1wnjA14 ILE 28 HG23 -0.00 0.07 -0.10 -0.04 0.93 0.86 1wnjA14 ILE 28 HD13 0.29 -0.04 -0.15 -0.04 0.88 0.94 1wnjA14 TRP 29 H -0.31 0.43 0.35 -0.55 7.97 7.90 1wnjA14 TRP 29 HA 0.02 0.34 1.08 -0.75 4.62 5.30 1wnjA14 TRP 29 HB2 0.17 0.09 0.09 -0.04 3.23 3.55 1wnjA14 TRP 29 HB3 0.19 -0.01 -0.05 -0.04 3.23 3.31 1wnjA14 TRP 29 HD1 0.17 0.01 -0.38 -0.04 7.22 6.98 1wnjA14 TRP 29 HE1 0.08 0.42 -0.19 -0.04 10.20 10.47 1wnjA14 TRP 29 HE3 -0.11 0.18 -0.52 -0.04 7.59 7.10 1wnjA14 TRP 29 HZ2 -0.05 -0.03 -0.16 -0.04 7.44 7.16 1wnjA14 TRP 29 HZ3 -0.18 0.07 -0.58 -0.04 7.13 6.41 1wnjA14 TRP 29 HH2 -0.11 0.02 -0.29 -0.04 7.19 6.77 1wnjA14 VAL 30 H 0.39 0.81 0.45 -0.55 8.24 9.34 1wnjA14 VAL 30 HA 0.04 0.17 0.87 -0.75 4.13 4.45 1wnjA14 VAL 30 HB 0.22 0.06 -0.02 -0.04 2.12 2.33 1wnjA14 VAL 30 HG13 -0.36 -0.01 -0.05 -0.04 0.97 0.50 1wnjA14 VAL 30 HG23 -0.04 0.04 -0.18 -0.04 0.95 0.73 1wnjA14 THR 31 H -0.09 0.37 0.25 -0.55 8.28 8.26 1wnjA14 THR 31 HA 0.02 0.14 1.02 -0.75 4.39 4.81 1wnjA14 THR 31 HB 0.01 0.06 0.17 -0.04 4.32 4.52 1wnjA14 THR 31 HG23 -0.13 -0.01 -0.16 -0.04 1.22 0.87 1wnjA14 PHE 32 H 0.16 0.77 0.28 -0.55 8.34 8.99 1wnjA14 PHE 32 HA -0.02 0.14 0.92 -0.75 4.62 4.91 1wnjA14 PHE 32 HB2 0.03 -0.06 -0.03 -0.04 3.15 3.05 1wnjA14 PHE 32 HB3 -0.23 0.04 0.01 -0.04 3.06 2.84 1wnjA14 PHE 32 HD2 0.01 0.03 -0.26 -0.04 7.28 7.02 1wnjA14 PHE 32 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.12 1wnjA14 PHE 32 HZ -0.05 0.05 -0.10 -0.04 7.32 7.17 1wnjA14 LYS 33 H 0.06 0.82 0.27 -0.55 8.42 9.02 1wnjA14 LYS 33 HA 0.17 0.13 0.85 -0.75 4.32 4.72 1wnjA14 LYS 33 HB2 0.04 0.03 -0.12 -0.04 1.87 1.78 1wnjA14 LYS 33 HB3 0.09 -0.00 0.09 -0.04 1.79 1.93 1wnjA14 LYS 33 HG2 0.05 -0.12 -0.39 -0.04 1.46 0.97 1wnjA14 LYS 33 HG3 0.04 0.10 -0.10 -0.04 1.46 1.46 1wnjA14 LYS 33 HD2 0.10 0.04 -0.01 -0.04 1.69 1.78 1wnjA14 LYS 33 HD3 0.05 -0.09 -0.05 -0.04 1.68 1.55 1wnjA14 LYS 33 HE2 0.04 -0.02 0.01 -0.04 2.99 2.97 1wnjA14 LYS 33 HE3 0.06 0.04 0.01 -0.04 2.99 3.05 1wnjA14 TYR 34 H 0.22 0.22 0.22 -0.55 8.29 8.40 1wnjA14 TYR 34 HA -0.03 0.23 1.08 -0.75 4.56 5.09 1wnjA14 TYR 34 HB2 0.01 -0.04 0.08 -0.04 3.06 3.07 1wnjA14 TYR 34 HB3 -0.02 0.06 -0.08 -0.04 2.98 2.90 1wnjA14 TYR 34 HD2 -0.03 0.02 -0.16 -0.04 7.15 6.94 1wnjA14 TYR 34 HE2 -0.46 0.01 -0.17 -0.04 6.85 6.18 1wnjA14 ASP 35 H 0.05 0.68 0.16 -0.55 8.40 8.74 1wnjA14 ASP 35 HA 0.06 0.11 0.76 -0.75 4.63 4.80 1wnjA14 ASP 35 HB2 0.03 0.05 -0.21 -0.04 2.71 2.53 1wnjA14 ASP 35 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.61 1wnjA14 GLY 36 H 0.04 0.16 0.09 -0.55 8.43 8.18 1wnjA14 GLY 36 HA2 0.03 0.06 0.35 -0.51 4.01 3.95 1wnjA14 GLY 36 HA3 0.02 -0.01 0.37 -0.51 4.01 3.88 1wnjA14 SER 37 H 0.01 0.09 0.22 -0.55 8.46 8.24 1wnjA14 SER 37 HA 0.02 0.15 0.70 -0.75 4.49 4.61 1wnjA14 SER 37 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 1wnjA14 SER 37 HB3 0.00 -0.00 0.21 -0.04 3.93 4.10 1wnjA14 THR 38 H 0.02 0.72 0.05 -0.55 8.28 8.52 1wnjA14 THR 38 HA -0.05 0.44 0.74 -0.75 4.39 4.76 1wnjA14 THR 38 HB -0.03 0.00 -0.42 -0.04 4.32 3.83 1wnjA14 THR 38 HG23 -0.03 0.02 -0.20 -0.04 1.22 0.96 1wnjA14 ILE 39 H -0.16 0.11 0.23 -0.55 8.25 7.88 1wnjA14 ILE 39 HA -0.53 0.25 0.92 -0.75 4.18 4.06 1wnjA14 ILE 39 HB -0.33 -0.16 0.08 -0.04 1.89 1.44 1wnjA14 ILE 39 HG12 -0.25 0.13 0.08 -0.04 1.49 1.41 1wnjA14 ILE 39 HG13 -0.39 -0.03 -0.17 -0.04 1.21 0.58 1wnjA14 ILE 39 HG23 -0.57 0.03 -0.08 -0.04 0.93 0.26 1wnjA14 ILE 39 HD13 -0.53 0.02 -0.14 -0.04 0.88 0.18 1wnjA14 VAL 40 H -0.17 0.72 0.28 -0.55 8.24 8.52 1wnjA14 VAL 40 HA -0.01 0.10 0.84 -0.75 4.13 4.30 1wnjA14 VAL 40 HB 0.00 0.05 0.09 -0.04 2.12 2.22 1wnjA14 VAL 40 HG13 -0.03 -0.00 -0.30 -0.04 0.97 0.60 1wnjA14 VAL 40 HG23 0.00 0.05 -0.25 -0.04 0.95 0.71 1wnjA14 PRO 41 HA 0.10 0.18 0.82 -0.51 4.44 5.03 1wnjA14 PRO 41 HB2 -0.03 0.17 0.11 -0.04 2.28 2.49 1wnjA14 PRO 41 HB3 0.14 -0.01 0.12 -0.04 2.02 2.23 1wnjA14 PRO 41 HG2 0.02 0.05 -0.01 -0.04 2.03 2.06 1wnjA14 PRO 41 HG3 0.05 0.10 -0.18 -0.04 2.03 1.96 1wnjA14 PRO 41 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 1wnjA14 PRO 41 HD3 0.08 0.04 0.06 -0.04 3.65 3.79 1wnjA14 GLY 42 H -0.14 0.62 0.19 -0.55 8.43 8.56 1wnjA14 GLY 42 HA2 0.01 0.14 0.65 -0.51 4.01 4.29 1wnjA14 GLY 42 HA3 0.00 -0.06 0.22 -0.51 4.01 3.66 1wnjA14 GLU 43 H 0.04 0.07 0.11 -0.55 8.60 8.27 1wnjA14 GLU 43 HA -0.02 0.11 0.55 -0.75 4.29 4.17 1wnjA14 GLU 43 HB2 0.13 -0.02 0.07 -0.04 2.09 2.23 1wnjA14 GLU 43 HB3 0.14 0.07 0.07 -0.04 1.99 2.22 1wnjA14 GLU 43 HG2 0.03 -0.03 0.05 -0.04 2.34 2.34 1wnjA14 GLU 43 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 1wnjA14 GLN 44 H -0.20 0.22 0.25 -0.55 8.47 8.19 1wnjA14 GLN 44 HA -0.68 0.22 0.91 -0.75 4.36 4.06 1wnjA14 GLN 44 HB2 -0.39 0.05 0.13 -0.04 2.15 1.90 1wnjA14 GLN 44 HB3 -0.22 0.05 0.00 -0.04 2.02 1.81 1wnjA14 GLN 44 HG2 -0.24 -0.05 0.06 -0.04 2.40 2.12 1wnjA14 GLN 44 HG3 -0.19 0.01 -0.01 -0.04 2.39 2.16 1wnjA14 GLN 44 HE21 -0.09 -0.09 0.12 -0.04 6.97 6.87 1wnjA14 GLN 44 HE22 -0.06 0.07 0.01 -0.04 7.69 7.67 1wnjA14 GLY 45 H -1.56 0.75 0.39 -0.55 8.43 7.46 1wnjA14 GLY 45 HA2 -0.66 0.10 0.56 -0.51 4.01 3.50 1wnjA14 GLY 45 HA3 -1.30 0.02 0.35 -0.51 4.01 2.58 1wnjA14 ALA 46 H -0.23 0.12 0.24 -0.55 8.40 8.00 1wnjA14 ALA 46 HA -0.09 0.11 0.93 -0.75 4.34 4.54 1wnjA14 ALA 46 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 1wnjA14 GLU 47 H 0.30 0.11 0.15 -0.55 8.60 8.61 1wnjA14 GLU 47 HA 0.25 0.22 0.84 -0.75 4.29 4.84 1wnjA14 GLU 47 HB2 0.17 0.17 -0.01 -0.04 2.09 2.37 1wnjA14 GLU 47 HB3 0.23 -0.02 0.14 -0.04 1.99 2.30 1wnjA14 GLU 47 HG2 0.35 0.12 0.01 -0.04 2.34 2.78 1wnjA14 GLU 47 HG3 0.47 -0.27 -0.13 -0.04 2.34 2.37 1wnjA14 TYR 48 H 0.33 0.23 0.17 -0.55 8.29 8.46 1wnjA14 TYR 48 HA 0.05 0.15 0.43 -0.75 4.56 4.43 1wnjA14 TYR 48 HB2 0.09 0.13 0.05 -0.04 3.06 3.29 1wnjA14 TYR 48 HB3 0.02 0.01 0.09 -0.04 2.98 3.07 1wnjA14 TYR 48 HD2 -0.09 0.02 -0.08 -0.04 7.15 6.95 1wnjA14 TYR 48 HE2 -0.52 0.03 -0.07 -0.04 6.85 6.25 1wnjA14 GLN 49 H 0.21 0.09 -0.09 -0.55 8.47 8.13 1wnjA14 GLN 49 HA 0.03 0.08 0.31 -0.75 4.36 4.03 1wnjA14 GLN 49 HB2 0.08 0.02 0.10 -0.04 2.15 2.31 1wnjA14 GLN 49 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 1wnjA14 GLN 49 HG2 -0.09 0.02 -0.08 -0.04 2.40 2.21 1wnjA14 GLN 49 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 1wnjA14 GLN 49 HE21 0.06 -0.06 0.01 -0.04 6.97 6.94 1wnjA14 GLN 49 HE22 0.02 0.05 -0.01 -0.04 7.69 7.72 1wnjA14 HIS 50 H 0.27 0.14 -0.49 -0.55 8.41 7.80 1wnjA14 HIS 50 HA -0.01 0.09 0.39 -0.75 4.63 4.35 1wnjA14 HIS 50 HB2 0.34 0.15 0.06 -0.04 3.26 3.77 1wnjA14 HIS 50 HB3 0.19 0.04 -0.02 -0.04 3.20 3.36 1wnjA14 HIS 50 HD2 0.07 0.03 0.00 -0.04 6.97 7.04 1wnjA14 HIS 50 HE1 0.06 0.02 -0.01 -0.04 7.75 7.78 1wnjA14 PHE 51 H -0.25 0.36 -0.40 -0.55 8.34 7.49 1wnjA14 PHE 51 HA -0.80 0.05 0.31 -0.75 4.62 3.43 1wnjA14 PHE 51 HB2 -1.45 -0.05 0.10 -0.04 3.15 1.72 1wnjA14 PHE 51 HB3 -1.53 0.04 0.07 -0.04 3.06 1.60 1wnjA14 PHE 51 HD2 -0.79 -0.02 -0.22 -0.04 7.28 6.21 1wnjA14 PHE 51 HE2 -0.15 0.00 -0.16 -0.04 7.38 7.04 1wnjA14 PHE 51 HZ -0.02 0.01 -0.16 -0.04 7.32 7.11 1wnjA14 ILE 52 H -0.28 0.28 -0.12 -0.55 8.25 7.57 1wnjA14 ILE 52 HA -0.20 0.04 0.27 -0.75 4.18 3.54 1wnjA14 ILE 52 HB -0.10 0.06 0.04 -0.04 1.89 1.85 1wnjA14 ILE 52 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.33 1wnjA14 ILE 52 HG13 -0.23 -0.02 -0.08 -0.04 1.21 0.83 1wnjA14 ILE 52 HG23 -0.09 0.00 0.01 -0.04 0.93 0.81 1wnjA14 ILE 52 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.86 1wnjA14 GLN 53 H -0.15 0.22 -0.37 -0.55 8.47 7.63 1wnjA14 GLN 53 HA -0.11 0.08 0.52 -0.75 4.36 4.09 1wnjA14 GLN 53 HB2 -0.12 0.04 0.08 -0.04 2.15 2.11 1wnjA14 GLN 53 HB3 -0.09 -0.02 0.03 -0.04 2.02 1.90 1wnjA14 GLN 53 HG2 -0.12 0.11 0.03 -0.04 2.40 2.37 1wnjA14 GLN 53 HG3 -0.15 -0.05 -0.03 -0.04 2.39 2.12 1wnjA14 GLN 53 HE21 -0.08 -0.02 -0.03 -0.04 6.97 6.79 1wnjA14 GLN 53 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.55 1wnjA14 GLN 54 H -0.18 0.45 -0.16 -0.55 8.47 8.04 1wnjA14 GLN 54 HA -0.12 -0.03 0.38 -0.75 4.36 3.84 1wnjA14 GLN 54 HB2 -0.42 0.09 0.15 -0.04 2.15 1.92 1wnjA14 GLN 54 HB3 -0.31 -0.11 -0.09 -0.04 2.02 1.48 1wnjA14 GLN 54 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.30 1wnjA14 GLN 54 HG3 -0.18 -0.07 -0.16 -0.04 2.39 1.94 1wnjA14 GLN 54 HE21 -0.17 0.02 -0.15 -0.04 6.97 6.64 1wnjA14 GLN 54 HE22 0.05 -0.10 -0.06 -0.04 7.69 7.54 1wnjA14 CYS 55 H -0.30 0.35 -0.36 -0.55 8.50 7.64 1wnjA14 CYS 55 HA -0.64 -0.14 0.28 -0.75 4.58 3.32 1wnjA14 CYS 55 HB2 -0.47 0.19 0.10 -0.04 2.97 2.74 1wnjA14 CYS 55 HB3 -1.30 -0.03 -0.05 -0.04 2.97 1.55 1wnjA14 THR 56 H -0.25 -0.00 0.13 -0.55 8.28 7.61 1wnjA14 THR 56 HA -0.00 0.15 0.50 -0.75 4.39 4.28 1wnjA14 THR 56 HB 0.14 -0.19 0.08 -0.04 4.32 4.30 1wnjA14 THR 56 HG23 0.01 0.07 0.04 -0.04 1.22 1.30 1wnjA14 ASP 57 H 0.11 0.06 0.15 -0.55 8.40 8.17 1wnjA14 ASP 57 HA 0.16 0.14 0.42 -0.75 4.63 4.59 1wnjA14 ASP 57 HB2 0.08 0.04 0.06 -0.04 2.71 2.85 1wnjA14 ASP 57 HB3 0.07 0.09 0.14 -0.04 2.70 2.95 1wnjA14 ASP 58 H 0.11 0.02 0.15 -0.55 8.40 8.13 1wnjA14 ASP 58 HA 0.05 0.10 0.75 -0.75 4.63 4.78 1wnjA14 ASP 58 HB2 0.04 0.04 0.00 -0.04 2.71 2.75 1wnjA14 ASP 58 HB3 0.05 -0.03 0.09 -0.04 2.70 2.77 1wnjA14 VAL 59 H 0.13 -0.10 0.05 -0.55 8.24 7.77 1wnjA14 VAL 59 HA 0.07 0.05 0.32 -0.75 4.13 3.82 1wnjA14 VAL 59 HB 0.12 0.08 0.06 -0.04 2.12 2.34 1wnjA14 VAL 59 HG13 0.09 -0.02 0.07 -0.04 0.97 1.08 1wnjA14 VAL 59 HG23 0.22 0.00 -0.26 -0.04 0.95 0.88 1wnjA14 ARG 60 H 0.09 0.14 0.19 -0.55 8.46 8.32 1wnjA14 ARG 60 HA 0.00 0.26 0.93 -0.75 4.34 4.78 1wnjA14 ARG 60 HB2 0.02 0.10 0.11 -0.04 1.90 2.09 1wnjA14 ARG 60 HB3 -0.05 -0.01 0.06 -0.04 1.80 1.76 1wnjA14 ARG 60 HG2 0.03 0.01 0.12 -0.04 1.67 1.79 1wnjA14 ARG 60 HG3 -0.02 0.03 -0.03 -0.04 1.67 1.61 1wnjA14 ARG 60 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1wnjA14 ARG 60 HD3 0.01 -0.04 0.10 -0.04 3.22 3.24 1wnjA14 LEU 61 H 0.31 0.56 0.35 -0.55 8.37 9.04 1wnjA14 LEU 61 HA 0.40 0.16 0.86 -0.75 4.35 5.02 1wnjA14 LEU 61 HB2 0.29 -0.04 -0.15 -0.04 1.64 1.70 1wnjA14 LEU 61 HB3 0.41 -0.03 0.02 -0.04 1.64 1.99 1wnjA14 LEU 61 HG 0.17 0.10 0.04 -0.04 1.64 1.91 1wnjA14 LEU 61 HD13 0.17 0.02 0.10 -0.04 0.93 1.18 1wnjA14 LEU 61 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 1wnjA14 PHE 62 H 0.44 0.37 0.36 -0.55 8.34 8.96 1wnjA14 PHE 62 HA 0.28 0.23 0.96 -0.75 4.62 5.33 1wnjA14 PHE 62 HB2 0.30 0.07 0.09 -0.04 3.15 3.57 1wnjA14 PHE 62 HB3 0.30 0.03 0.00 -0.04 3.06 3.36 1wnjA14 PHE 62 HD2 0.26 -0.04 -0.35 -0.04 7.28 7.11 1wnjA14 PHE 62 HE2 0.08 -0.01 -0.14 -0.04 7.38 7.27 1wnjA14 PHE 62 HZ 0.12 -0.07 -0.12 -0.04 7.32 7.21 1wnjA14 ALA 63 H 0.41 0.67 0.39 -0.55 8.40 9.32 1wnjA14 ALA 63 HA 0.23 0.11 1.01 -0.75 4.34 4.93 1wnjA14 ALA 63 HB3 0.24 0.00 -0.01 -0.04 1.41 1.60 1wnjA14 PHE 64 H 0.39 0.77 0.28 -0.55 8.34 9.23 1wnjA14 PHE 64 HA 0.36 0.22 0.94 -0.75 4.62 5.39 1wnjA14 PHE 64 HB2 0.53 -0.01 -0.16 -0.04 3.15 3.47 1wnjA14 PHE 64 HB3 0.19 -0.08 -0.01 -0.04 3.06 3.12 1wnjA14 PHE 64 HD2 0.31 -0.05 -0.13 -0.04 7.28 7.37 1wnjA14 PHE 64 HE2 0.13 0.07 -0.08 -0.04 7.38 7.45 1wnjA14 PHE 64 HZ -0.42 0.11 -0.13 -0.04 7.32 6.84 1wnjA14 VAL 65 H 0.29 0.55 0.30 -0.55 8.24 8.83 1wnjA14 VAL 65 HA 0.19 0.20 1.12 -0.75 4.13 4.89 1wnjA14 VAL 65 HB 0.19 -0.03 0.07 -0.04 2.12 2.31 1wnjA14 VAL 65 HG13 0.25 0.03 -0.14 -0.04 0.97 1.07 1wnjA14 VAL 65 HG23 0.44 -0.04 -0.21 -0.04 0.95 1.10 1wnjA14 ARG 66 H 0.05 0.64 0.37 -0.55 8.46 8.97 1wnjA14 ARG 66 HA -0.27 0.12 0.94 -0.75 4.34 4.37 1wnjA14 ARG 66 HB2 0.06 0.16 0.24 -0.04 1.90 2.31 1wnjA14 ARG 66 HB3 -0.02 -0.09 0.31 -0.04 1.80 1.96 1wnjA14 ARG 66 HG2 -0.18 -0.12 -0.11 -0.04 1.67 1.22 1wnjA14 ARG 66 HG3 -0.59 0.03 0.16 -0.04 1.67 1.23 1wnjA14 ARG 66 HD2 0.15 0.30 0.10 -0.04 3.22 3.74 1wnjA14 ARG 66 HD3 -0.00 -0.06 0.07 -0.04 3.22 3.19 1wnjA14 PHE 67 H -0.28 0.80 0.41 -0.55 8.34 8.71 1wnjA14 PHE 67 HA -0.11 0.11 0.74 -0.75 4.62 4.60 1wnjA14 PHE 67 HB2 -0.06 -0.02 -0.27 -0.04 3.15 2.76 1wnjA14 PHE 67 HB3 -0.09 -0.04 -0.24 -0.04 3.06 2.65 1wnjA14 PHE 67 HD2 -0.08 0.01 -0.18 -0.04 7.28 6.98 1wnjA14 PHE 67 HE2 -0.10 -0.02 -0.09 -0.04 7.38 7.13 1wnjA14 PHE 67 HZ -0.09 -0.04 -0.03 -0.04 7.32 7.11 1wnjA14 THR 68 H -1.28 0.18 0.08 -0.55 8.28 6.72 1wnjA14 THR 68 HA -0.21 0.12 0.88 -0.75 4.39 4.43 1wnjA14 THR 68 HB -0.39 -0.08 0.12 -0.04 4.32 3.93 1wnjA14 THR 68 HG23 -0.16 0.04 0.00 -0.04 1.22 1.06 1wnjA14 THR 69 H -0.06 0.39 0.03 -0.55 8.28 8.08 1wnjA14 THR 69 HA -0.04 0.04 0.28 -0.75 4.39 3.92 1wnjA14 THR 69 HB 0.22 -0.06 -0.18 -0.04 4.32 4.25 1wnjA14 THR 69 HG23 0.09 0.01 -0.13 -0.04 1.22 1.16 1wnjA14 GLY 70 H 0.02 0.10 -0.08 -0.55 8.43 7.93 1wnjA14 GLY 70 HA2 0.08 0.02 0.37 -0.51 4.01 3.96 1wnjA14 GLY 70 HA3 0.03 0.17 0.62 -0.51 4.01 4.32 1wnjA14 ASP 71 H 0.08 0.19 0.11 -0.55 8.40 8.23 1wnjA14 ASP 71 HA -0.01 0.11 0.58 -0.75 4.63 4.55 1wnjA14 ASP 71 HB2 0.09 0.01 0.18 -0.04 2.71 2.95 1wnjA14 ASP 71 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 1wnjA14 ALA 72 H -0.04 0.34 0.23 -0.55 8.40 8.38 1wnjA14 ALA 72 HA -0.13 0.09 0.38 -0.75 4.34 3.93 1wnjA14 ALA 72 HB3 -0.08 0.06 -0.00 -0.04 1.41 1.34 1wnjA14 MET 73 H -0.07 0.15 0.11 -0.55 8.47 8.11 1wnjA14 MET 73 HA -0.04 0.06 0.40 -0.75 4.52 4.19 1wnjA14 MET 73 HB2 -0.04 0.02 0.03 -0.04 2.15 2.12 1wnjA14 MET 73 HB3 -0.03 0.01 0.13 -0.04 2.03 2.10 1wnjA14 MET 73 HG2 -0.04 0.01 0.03 -0.04 2.63 2.60 1wnjA14 MET 73 HG3 -0.06 -0.02 0.08 -0.04 2.56 2.51 1wnjA14 MET 73 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 1wnjA14 SER 74 H -0.04 0.23 -0.53 -0.55 8.46 7.57 1wnjA14 SER 74 HA -0.02 0.09 0.45 -0.75 4.49 4.26 1wnjA14 SER 74 HB2 -0.02 -0.01 -0.06 -0.04 3.95 3.82 1wnjA14 SER 74 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.97 1wnjA14 LYS 75 H -0.02 0.07 0.12 -0.55 8.42 8.03 1wnjA14 LYS 75 HA -0.04 0.07 0.48 -0.75 4.32 4.09 1wnjA14 LYS 75 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 1wnjA14 LYS 75 HB3 -0.04 0.11 0.01 -0.04 1.79 1.83 1wnjA14 LYS 75 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 1wnjA14 LYS 75 HG3 -0.03 -0.06 0.08 -0.04 1.46 1.41 1wnjA14 LYS 75 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 1wnjA14 LYS 75 HD3 -0.04 0.07 0.01 -0.04 1.68 1.67 1wnjA14 LYS 75 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 1wnjA14 LYS 75 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.90 1wnjA14 ARG 76 H -0.05 0.31 0.27 -0.55 8.46 8.45 1wnjA14 ARG 76 HA -0.01 0.10 0.65 -0.75 4.34 4.33 1wnjA14 ARG 76 HB2 -0.02 0.08 -0.11 -0.04 1.90 1.81 1wnjA14 ARG 76 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 1wnjA14 ARG 76 HG2 -0.02 0.05 -0.38 -0.04 1.67 1.27 1wnjA14 ARG 76 HG3 -0.03 0.10 -0.17 -0.04 1.67 1.53 1wnjA14 ARG 76 HD2 -0.04 -0.07 -0.42 -0.04 3.22 2.65 1wnjA14 ARG 76 HD3 -0.00 -0.01 -0.14 -0.04 3.22 3.04 1wnjA14 SER 77 H 0.00 0.28 0.22 -0.55 8.46 8.42 1wnjA14 SER 77 HA -0.14 0.10 0.93 -0.75 4.49 4.62 1wnjA14 SER 77 HB2 -0.07 -0.06 -0.18 -0.04 3.95 3.59 1wnjA14 SER 77 HB3 -0.05 0.00 0.03 -0.04 3.93 3.87 1wnjA14 LYS 78 H -0.30 0.77 0.35 -0.55 8.42 8.69 1wnjA14 LYS 78 HA 0.04 0.19 0.74 -0.75 4.32 4.54 1wnjA14 LYS 78 HB2 0.09 -0.11 -0.16 -0.04 1.87 1.65 1wnjA14 LYS 78 HB3 0.10 -0.06 0.03 -0.04 1.79 1.82 1wnjA14 LYS 78 HG2 0.07 0.05 0.05 -0.04 1.46 1.59 1wnjA14 LYS 78 HG3 0.03 0.07 -0.33 -0.04 1.46 1.19 1wnjA14 LYS 78 HD2 0.08 -0.07 -0.17 -0.04 1.69 1.49 1wnjA14 LYS 78 HD3 0.07 -0.05 -0.06 -0.04 1.68 1.60 1wnjA14 LYS 78 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.91 1wnjA14 LYS 78 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1wnjA14 PHE 79 H 0.26 0.17 0.25 -0.55 8.34 8.47 1wnjA14 PHE 79 HA 0.17 0.26 0.95 -0.75 4.62 5.24 1wnjA14 PHE 79 HB2 0.52 -0.08 0.15 -0.04 3.15 3.69 1wnjA14 PHE 79 HB3 0.35 0.02 0.05 -0.04 3.06 3.43 1wnjA14 PHE 79 HD2 -0.08 -0.11 -0.21 -0.04 7.28 6.84 1wnjA14 PHE 79 HE2 0.01 0.16 -0.10 -0.04 7.38 7.41 1wnjA14 PHE 79 HZ 0.03 0.08 -0.01 -0.04 7.32 7.38 1wnjA14 ALA 80 H 0.30 0.61 0.28 -0.55 8.40 9.04 1wnjA14 ALA 80 HA 0.29 0.37 0.93 -0.75 4.34 5.17 1wnjA14 ALA 80 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 1wnjA14 LEU 81 H 0.44 0.50 0.34 -0.55 8.37 9.10 1wnjA14 LEU 81 HA 0.47 0.28 1.05 -0.75 4.35 5.39 1wnjA14 LEU 81 HB2 0.29 0.05 0.01 -0.04 1.64 1.95 1wnjA14 LEU 81 HB3 0.34 -0.03 0.12 -0.04 1.64 2.03 1wnjA14 LEU 81 HG 0.14 0.01 -0.11 -0.04 1.64 1.63 1wnjA14 LEU 81 HD13 0.28 -0.03 -0.23 -0.04 0.93 0.91 1wnjA14 LEU 81 HD23 0.48 -0.01 -0.08 -0.04 0.89 1.24 1wnjA14 ILE 82 H 0.36 0.74 0.24 -0.55 8.25 9.05 1wnjA14 ILE 82 HA 0.23 0.18 0.87 -0.75 4.18 4.70 1wnjA14 ILE 82 HB 0.35 -0.06 -0.01 -0.04 1.89 2.13 1wnjA14 ILE 82 HG12 -0.06 -0.01 -0.19 -0.04 1.49 1.19 1wnjA14 ILE 82 HG13 0.16 -0.02 -0.47 -0.04 1.21 0.84 1wnjA14 ILE 82 HG23 0.10 -0.00 -0.28 -0.04 0.93 0.70 1wnjA14 ILE 82 HD13 0.22 0.03 -0.18 -0.04 0.88 0.91 1wnjA14 THR 83 H 0.10 0.70 0.38 -0.55 8.28 8.91 1wnjA14 THR 83 HA -0.28 0.16 1.04 -0.75 4.39 4.56 1wnjA14 THR 83 HB -0.17 -0.07 0.17 -0.04 4.32 4.21 1wnjA14 THR 83 HG23 -1.15 0.01 -0.02 -0.04 1.22 0.02 1wnjA14 TRP 84 H 0.19 0.71 0.28 -0.55 7.97 8.61 1wnjA14 TRP 84 HA 0.04 0.21 0.83 -0.75 4.62 4.94 1wnjA14 TRP 84 HB2 0.12 -0.02 -0.07 -0.04 3.23 3.23 1wnjA14 TRP 84 HB3 0.08 -0.08 0.13 -0.04 3.23 3.32 1wnjA14 TRP 84 HD1 0.05 -0.09 -0.11 -0.04 7.22 7.03 1wnjA14 TRP 84 HE1 0.03 0.08 -0.23 -0.04 10.20 10.03 1wnjA14 TRP 84 HE3 0.05 0.00 -0.24 -0.04 7.59 7.36 1wnjA14 TRP 84 HZ2 0.02 0.18 -0.03 -0.04 7.44 7.57 1wnjA14 TRP 84 HZ3 0.02 -0.15 -0.67 -0.04 7.13 6.29 1wnjA14 TRP 84 HH2 0.01 -0.13 -0.42 -0.04 7.19 6.62 1wnjA14 ILE 85 H -0.64 0.63 0.18 -0.55 8.25 7.87 1wnjA14 ILE 85 HA -0.41 0.06 0.76 -0.75 4.18 3.84 1wnjA14 ILE 85 HB -0.22 -0.03 0.05 -0.04 1.89 1.65 1wnjA14 ILE 85 HG12 -0.15 0.11 -0.18 -0.04 1.49 1.23 1wnjA14 ILE 85 HG13 -0.18 -0.06 -0.59 -0.04 1.21 0.34 1wnjA14 ILE 85 HG23 -0.15 0.05 -0.05 -0.04 0.93 0.73 1wnjA14 ILE 85 HD13 -0.11 -0.01 -0.07 -0.04 0.88 0.64 1wnjA14 GLY 86 H -0.67 0.24 0.01 -0.55 8.43 7.47 1wnjA14 GLY 86 HA2 -0.58 0.15 0.67 -0.51 4.01 3.74 1wnjA14 GLY 86 HA3 -0.29 0.08 0.41 -0.51 4.01 3.70 1wnjA14 GLU 87 H -0.13 0.17 0.24 -0.55 8.60 8.34 1wnjA14 GLU 87 HA -0.10 0.20 0.50 -0.75 4.29 4.14 1wnjA14 GLU 87 HB2 -0.07 -0.01 0.14 -0.04 2.09 2.11 1wnjA14 GLU 87 HB3 -0.04 -0.02 0.09 -0.04 1.99 1.98 1wnjA14 GLU 87 HG2 -0.04 0.01 0.12 -0.04 2.34 2.38 1wnjA14 GLU 87 HG3 -0.06 0.03 0.08 -0.04 2.34 2.35 1wnjA14 ASN 88 H -0.06 0.01 -0.21 -0.55 8.53 7.72 1wnjA14 ASN 88 HA -0.02 0.11 0.27 -0.75 4.76 4.36 1wnjA14 ASN 88 HB2 -0.00 -0.01 0.09 -0.04 2.88 2.92 1wnjA14 ASN 88 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.77 1wnjA14 ASN 88 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 1wnjA14 ASN 88 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1wnjA14 VAL 89 H -0.07 0.13 -0.20 -0.55 8.24 7.55 1wnjA14 VAL 89 HA -0.03 -0.04 0.56 -0.75 4.13 3.87 1wnjA14 VAL 89 HB -0.04 0.13 0.09 -0.04 2.12 2.27 1wnjA14 VAL 89 HG13 -0.13 -0.02 0.00 -0.04 0.97 0.78 1wnjA14 VAL 89 HG23 -0.04 -0.02 -0.07 -0.04 0.95 0.78 1wnjA14 SER 90 H -0.02 0.04 0.22 -0.55 8.46 8.15 1wnjA14 SER 90 HA -0.03 0.20 0.39 -0.75 4.49 4.30 1wnjA14 SER 90 HB2 -0.02 0.14 0.19 -0.04 3.95 4.21 1wnjA14 SER 90 HB3 -0.02 -0.16 0.10 -0.04 3.93 3.81 1wnjA14 GLY 91 H -0.02 0.23 0.17 -0.55 8.43 8.26 1wnjA14 GLY 91 HA2 -0.03 0.12 0.29 -0.51 4.01 3.89 1wnjA14 GLY 91 HA3 -0.02 0.11 0.31 -0.51 4.01 3.90 1wnjA14 LEU 92 H -0.02 0.03 -0.36 -0.55 8.37 7.48 1wnjA14 LEU 92 HA -0.01 0.16 0.50 -0.75 4.35 4.24 1wnjA14 LEU 92 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1wnjA14 LEU 92 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 1wnjA14 LEU 92 HG -0.01 0.05 0.01 -0.04 1.64 1.65 1wnjA14 LEU 92 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1wnjA14 LEU 92 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.62 1wnjA14 GLN 93 H -0.02 0.12 -0.12 -0.55 8.47 7.90 1wnjA14 GLN 93 HA -0.03 0.09 0.49 -0.75 4.36 4.15 1wnjA14 GLN 93 HB2 -0.03 0.11 0.11 -0.04 2.15 2.30 1wnjA14 GLN 93 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1wnjA14 GLN 93 HG2 -0.02 0.04 0.05 -0.04 2.40 2.43 1wnjA14 GLN 93 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.32 1wnjA14 GLN 93 HE21 -0.00 0.03 0.03 -0.04 6.97 6.99 1wnjA14 GLN 93 HE22 -0.01 0.00 0.05 -0.04 7.69 7.70 1wnjA14 ARG 94 H -0.03 0.57 -0.16 -0.55 8.46 8.28 1wnjA14 ARG 94 HA -0.04 0.00 0.29 -0.75 4.34 3.84 1wnjA14 ARG 94 HB2 -0.05 0.11 -0.10 -0.04 1.90 1.82 1wnjA14 ARG 94 HB3 -0.03 0.06 0.00 -0.04 1.80 1.79 1wnjA14 ARG 94 HG2 -0.03 -0.03 -0.08 -0.04 1.67 1.48 1wnjA14 ARG 94 HG3 -0.06 -0.01 -0.01 -0.04 1.67 1.54 1wnjA14 ARG 94 HD2 -0.06 -0.00 -0.07 -0.04 3.22 3.05 1wnjA14 ARG 94 HD3 -0.06 0.05 -0.08 -0.04 3.22 3.09 1wnjA14 ALA 95 H -0.02 0.38 -0.52 -0.55 8.40 7.70 1wnjA14 ALA 95 HA -0.01 -0.02 0.33 -0.75 4.34 3.89 1wnjA14 ALA 95 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 1wnjA14 LYS 96 H -0.03 0.53 -0.39 -0.55 8.42 7.98 1wnjA14 LYS 96 HA -0.02 0.06 0.53 -0.75 4.32 4.14 1wnjA14 LYS 96 HB2 -0.09 0.19 0.17 -0.04 1.87 2.10 1wnjA14 LYS 96 HB3 -0.12 -0.07 0.03 -0.04 1.79 1.59 1wnjA14 LYS 96 HG2 -0.03 -0.00 0.07 -0.04 1.46 1.45 1wnjA14 LYS 96 HG3 -0.04 0.06 0.07 -0.04 1.46 1.52 1wnjA14 LYS 96 HD2 -0.08 -0.03 0.04 -0.04 1.69 1.59 1wnjA14 LYS 96 HD3 -0.09 -0.02 0.01 -0.04 1.68 1.53 1wnjA14 LYS 96 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1wnjA14 LYS 96 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1wnjA14 THR 97 H 0.01 0.41 -0.16 -0.55 8.28 7.99 1wnjA14 THR 97 HA 0.21 -0.07 0.27 -0.75 4.39 4.04 1wnjA14 THR 97 HB 0.04 0.23 0.10 -0.04 4.32 4.66 1wnjA14 THR 97 HG23 0.10 -0.01 -0.04 -0.04 1.22 1.23 1wnjA14 GLY 98 H 0.03 0.39 -0.55 -0.55 8.43 7.76 1wnjA14 GLY 98 HA2 0.04 0.00 0.37 -0.51 4.01 3.91 1wnjA14 GLY 98 HA3 0.02 0.10 0.31 -0.51 4.01 3.92 1wnjA14 THR 99 H 0.03 0.49 -0.16 -0.55 8.28 8.09 1wnjA14 THR 99 HA 0.02 0.14 0.79 -0.75 4.39 4.58 1wnjA14 THR 99 HB 0.01 0.05 0.12 -0.04 4.32 4.45 1wnjA14 THR 99 HG23 0.01 -0.02 0.09 -0.04 1.22 1.26 1wnjA14 ASP 100 H 0.06 0.40 0.07 -0.55 8.40 8.39 1wnjA14 ASP 100 HA 0.04 0.11 0.57 -0.75 4.63 4.59 1wnjA14 ASP 100 HB2 0.11 -0.00 -0.15 -0.04 2.71 2.63 1wnjA14 ASP 100 HB3 0.18 -0.07 -0.07 -0.04 2.70 2.70 1wnjA14 LYS 101 H 0.13 0.63 0.08 -0.55 8.42 8.71 1wnjA14 LYS 101 HA 0.21 0.00 0.40 -0.75 4.32 4.18 1wnjA14 LYS 101 HB2 0.11 0.11 0.03 -0.04 1.87 2.08 1wnjA14 LYS 101 HB3 0.12 0.00 -0.04 -0.04 1.79 1.82 1wnjA14 LYS 101 HG2 0.36 -0.06 -0.01 -0.04 1.46 1.71 1wnjA14 LYS 101 HG3 0.22 0.06 0.04 -0.04 1.46 1.74 1wnjA14 LYS 101 HD2 0.13 -0.01 -0.05 -0.04 1.69 1.73 1wnjA14 LYS 101 HD3 0.08 -0.03 -0.05 -0.04 1.68 1.64 1wnjA14 LYS 101 HE2 0.06 -0.01 -0.09 -0.04 2.99 2.91 1wnjA14 LYS 101 HE3 0.08 0.05 -0.06 -0.04 2.99 3.03 1wnjA14 THR 102 H 0.03 0.16 -0.61 -0.55 8.28 7.31 1wnjA14 THR 102 HA -0.02 0.13 0.48 -0.75 4.39 4.22 1wnjA14 THR 102 HB 0.01 0.03 -0.03 -0.04 4.32 4.29 1wnjA14 THR 102 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.13 1wnjA14 LEU 103 H -0.04 0.25 -0.24 -0.55 8.37 7.79 1wnjA14 LEU 103 HA -0.11 0.04 0.17 -0.75 4.35 3.69 1wnjA14 LEU 103 HB2 -0.09 0.13 0.18 -0.04 1.64 1.82 1wnjA14 LEU 103 HB3 -0.16 -0.04 -0.09 -0.04 1.64 1.32 1wnjA14 LEU 103 HG -0.03 0.10 0.09 -0.04 1.64 1.77 1wnjA14 LEU 103 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.81 1wnjA14 LEU 103 HD23 -0.06 0.00 -0.19 -0.04 0.89 0.60 1wnjA14 VAL 104 H -0.19 0.41 -0.06 -0.55 8.24 7.84 1wnjA14 VAL 104 HA -0.49 -0.02 0.45 -0.75 4.13 3.32 1wnjA14 VAL 104 HB -0.53 -0.04 0.01 -0.04 2.12 1.51 1wnjA14 VAL 104 HG13 -0.14 0.07 -0.06 -0.04 0.97 0.80 1wnjA14 VAL 104 HG23 -0.35 0.00 -0.14 -0.04 0.95 0.42 1wnjA14 LYS 105 H -0.18 0.24 -0.82 -0.55 8.42 7.10 1wnjA14 LYS 105 HA -0.42 0.01 0.17 -0.75 4.32 3.34 1wnjA14 LYS 105 HB2 -0.23 0.06 0.02 -0.04 1.87 1.69 1wnjA14 LYS 105 HB3 -0.11 0.07 0.08 -0.04 1.79 1.78 1wnjA14 LYS 105 HG2 -0.08 -0.02 -0.17 -0.04 1.46 1.15 1wnjA14 LYS 105 HG3 -0.62 0.03 -0.15 -0.04 1.46 0.68 1wnjA14 LYS 105 HD2 0.06 -0.04 -0.09 -0.04 1.69 1.58 1wnjA14 LYS 105 HD3 0.29 0.02 -0.08 -0.04 1.68 1.88 1wnjA14 LYS 105 HE2 0.28 -0.03 -0.09 -0.04 2.99 3.11 1wnjA14 LYS 105 HE3 0.05 -0.03 -0.11 -0.04 2.99 2.87 1wnjA14 GLU 106 H -0.18 0.51 -0.18 -0.55 8.60 8.20 1wnjA14 GLU 106 HA -0.12 0.03 0.37 -0.75 4.29 3.82 1wnjA14 GLU 106 HB2 -0.17 0.13 0.11 -0.04 2.09 2.12 1wnjA14 GLU 106 HB3 -0.13 -0.08 -0.02 -0.04 1.99 1.72 1wnjA14 GLU 106 HG2 -0.09 0.18 -0.06 -0.04 2.34 2.33 1wnjA14 GLU 106 HG3 -0.09 -0.07 -0.07 -0.04 2.34 2.06 1wnjA14 VAL 107 H -0.32 0.28 -0.37 -0.55 8.24 7.28 1wnjA14 VAL 107 HA -0.40 0.04 0.52 -0.75 4.13 3.55 1wnjA14 VAL 107 HB -0.56 0.15 0.11 -0.04 2.12 1.79 1wnjA14 VAL 107 HG13 -0.55 -0.02 -0.19 -0.04 0.97 0.18 1wnjA14 VAL 107 HG23 -0.33 -0.01 -0.06 -0.04 0.95 0.50 1wnjA14 VAL 108 H -0.46 0.62 -0.02 -0.55 8.24 7.83 1wnjA14 VAL 108 HA -0.31 0.06 0.20 -0.75 4.13 3.32 1wnjA14 VAL 108 HB -0.45 0.06 -0.11 -0.04 2.12 1.59 1wnjA14 VAL 108 HG13 -0.23 -0.00 -0.12 -0.04 0.97 0.57 1wnjA14 VAL 108 HG23 -0.60 -0.03 -0.10 -0.04 0.95 0.18 1wnjA14 GLN 109 H -0.19 0.29 -0.88 -0.55 8.47 7.14 1wnjA14 GLN 109 HA 0.06 0.04 0.27 -0.75 4.36 3.98 1wnjA14 GLN 109 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 1wnjA14 GLN 109 HB3 0.06 -0.08 0.02 -0.04 2.02 1.98 1wnjA14 GLN 109 HG2 -0.09 0.17 0.09 -0.04 2.40 2.53 1wnjA14 GLN 109 HG3 -0.03 -0.10 0.03 -0.04 2.39 2.25 1wnjA14 GLN 109 HE21 -0.04 -0.06 -0.11 -0.04 6.97 6.71 1wnjA14 GLN 109 HE22 0.00 -0.07 -0.11 -0.04 7.69 7.47 1wnjA14 ASN 110 H 0.12 0.09 -0.54 -0.55 8.53 7.66 1wnjA14 ASN 110 HA 0.19 0.10 0.60 -0.75 4.76 4.89 1wnjA14 ASN 110 HB2 0.15 -0.04 0.04 -0.04 2.88 2.99 1wnjA14 ASN 110 HB3 0.15 -0.01 0.11 -0.04 2.79 2.99 1wnjA14 ASN 110 HD21 -0.40 -0.01 -0.01 -0.04 7.03 6.57 1wnjA14 ASN 110 HD22 0.14 0.01 -0.06 -0.04 7.74 7.79 1wnjA14 PHE 111 H 0.47 0.52 -0.00 -0.55 8.34 8.76 1wnjA14 PHE 111 HA 0.49 0.05 0.54 -0.75 4.62 4.94 1wnjA14 PHE 111 HB2 0.40 -0.11 0.03 -0.04 3.15 3.43 1wnjA14 PHE 111 HB3 0.27 0.11 -0.26 -0.04 3.06 3.15 1wnjA14 PHE 111 HD2 0.17 0.08 -0.16 -0.04 7.28 7.33 1wnjA14 PHE 111 HE2 0.10 -0.09 -0.23 -0.04 7.38 7.12 1wnjA14 PHE 111 HZ 0.08 -0.06 -0.13 -0.04 7.32 7.17 1wnjA14 ALA 112 H 0.22 0.41 0.31 -0.55 8.40 8.80 1wnjA14 ALA 112 HA -0.14 0.17 0.86 -0.75 4.34 4.48 1wnjA14 ALA 112 HB3 0.05 0.01 0.18 -0.04 1.41 1.61 1wnjA14 LYS 113 H -0.04 0.39 0.38 -0.55 8.42 8.59 1wnjA14 LYS 113 HA -0.27 0.10 0.48 -0.75 4.32 3.88 1wnjA14 LYS 113 HB2 -0.03 -0.03 -0.03 -0.04 1.87 1.73 1wnjA14 LYS 113 HB3 0.00 -0.01 0.19 -0.04 1.79 1.94 1wnjA14 LYS 113 HG2 -0.05 -0.05 0.07 -0.04 1.46 1.39 1wnjA14 LYS 113 HG3 -0.15 0.17 0.24 -0.04 1.46 1.68 1wnjA14 LYS 113 HD2 -0.07 0.03 -0.01 -0.04 1.69 1.59 1wnjA14 LYS 113 HD3 -0.08 -0.11 -0.29 -0.04 1.68 1.15 1wnjA14 LYS 113 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1wnjA14 LYS 113 HE3 -0.03 0.07 -0.01 -0.04 2.99 2.98 1wnjA14 GLU 114 H 0.19 0.15 0.19 -0.55 8.60 8.58 1wnjA14 GLU 114 HA 0.31 0.09 1.07 -0.75 4.29 5.01 1wnjA14 GLU 114 HB2 0.20 0.09 0.22 -0.04 2.09 2.56 1wnjA14 GLU 114 HB3 0.34 -0.03 0.08 -0.04 1.99 2.33 1wnjA14 GLU 114 HG2 0.12 -0.02 -0.07 -0.04 2.34 2.34 1wnjA14 GLU 114 HG3 0.14 -0.01 -0.04 -0.04 2.34 2.39 1wnjA14 PHE 115 H 0.25 0.65 0.44 -0.55 8.34 9.12 1wnjA14 PHE 115 HA 0.03 0.14 0.66 -0.75 4.62 4.70 1wnjA14 PHE 115 HB2 -0.01 0.02 -0.26 -0.04 3.15 2.85 1wnjA14 PHE 115 HB3 0.03 -0.07 -0.10 -0.04 3.06 2.87 1wnjA14 PHE 115 HD2 -0.05 0.03 -0.15 -0.04 7.28 7.07 1wnjA14 PHE 115 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 1wnjA14 PHE 115 HZ -0.27 -0.04 -0.07 -0.04 7.32 6.90 1wnjA14 VAL 116 H 0.30 0.26 0.15 -0.55 8.24 8.39 1wnjA14 VAL 116 HA 0.13 0.29 0.97 -0.75 4.13 4.77 1wnjA14 VAL 116 HB 0.05 -0.03 0.07 -0.04 2.12 2.16 1wnjA14 VAL 116 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 1wnjA14 VAL 116 HG23 0.01 0.02 -0.19 -0.04 0.95 0.75 1wnjA14 ILE 117 H 0.13 0.67 0.32 -0.55 8.25 8.82 1wnjA14 ILE 117 HA 0.17 0.08 0.76 -0.75 4.18 4.43 1wnjA14 ILE 117 HB 0.30 0.04 -0.07 -0.04 1.89 2.12 1wnjA14 ILE 117 HG12 0.11 0.00 -0.18 -0.04 1.49 1.38 1wnjA14 ILE 117 HG13 0.34 0.20 -0.33 -0.04 1.21 1.37 1wnjA14 ILE 117 HG23 0.31 -0.04 -0.09 -0.04 0.93 1.08 1wnjA14 ILE 117 HD13 -0.31 -0.00 -0.30 -0.04 0.88 0.22 1wnjA14 SER 118 H 0.04 0.10 0.16 -0.55 8.46 8.21 1wnjA14 SER 118 HA -0.80 0.22 0.60 -0.75 4.49 3.75 1wnjA14 SER 118 HB2 -0.18 -0.11 0.11 -0.04 3.95 3.73 1wnjA14 SER 118 HB3 -0.21 0.25 -0.04 -0.04 3.93 3.89 1wnjA14 ASP 119 H 0.23 0.08 0.13 -0.55 8.40 8.29 1wnjA14 ASP 119 HA 0.27 0.24 0.96 -0.75 4.63 5.35 1wnjA14 ASP 119 HB2 0.06 0.13 -0.01 -0.04 2.71 2.85 1wnjA14 ASP 119 HB3 0.08 -0.03 0.17 -0.04 2.70 2.88 1wnjA14 ARG 120 H 0.27 0.28 0.14 -0.55 8.46 8.60 1wnjA14 ARG 120 HA -0.08 0.10 0.38 -0.75 4.34 3.98 1wnjA14 ARG 120 HB2 -0.05 0.09 0.10 -0.04 1.90 2.00 1wnjA14 ARG 120 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.81 1wnjA14 ARG 120 HG2 -0.11 -0.07 -0.01 -0.04 1.67 1.44 1wnjA14 ARG 120 HG3 -0.29 -0.03 0.11 -0.04 1.67 1.42 1wnjA14 ARG 120 HD2 -0.20 0.35 0.10 -0.04 3.22 3.43 1wnjA14 ARG 120 HD3 -0.16 -0.00 -0.02 -0.04 3.22 3.00 1wnjA14 LYS 121 H 0.06 0.06 -0.21 -0.55 8.42 7.77 1wnjA14 LYS 121 HA 0.01 0.15 0.53 -0.75 4.32 4.25 1wnjA14 LYS 121 HB2 0.01 -0.02 -0.05 -0.04 1.87 1.78 1wnjA14 LYS 121 HB3 0.00 0.05 0.02 -0.04 1.79 1.81 1wnjA14 LYS 121 HG2 0.00 0.05 -0.01 -0.04 1.46 1.47 1wnjA14 LYS 121 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 1wnjA14 LYS 121 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1wnjA14 LYS 121 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1wnjA14 LYS 121 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1wnjA14 LYS 121 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1wnjA14 GLU 122 H 0.07 0.18 -0.38 -0.55 8.60 7.92 1wnjA14 GLU 122 HA -0.08 0.12 0.60 -0.75 4.29 4.18 1wnjA14 GLU 122 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.09 1wnjA14 GLU 122 HB3 0.08 0.03 0.19 -0.04 1.99 2.26 1wnjA14 GLU 122 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.30 1wnjA14 GLU 122 HG3 -0.38 0.03 0.01 -0.04 2.34 1.96 1wnjA14 LEU 123 H 0.11 0.36 -0.10 -0.55 8.37 8.19 1wnjA14 LEU 123 HA 0.05 0.00 0.15 -0.75 4.35 3.80 1wnjA14 LEU 123 HB2 0.10 0.01 0.00 -0.04 1.64 1.72 1wnjA14 LEU 123 HB3 -0.04 0.20 -0.01 -0.04 1.64 1.75 1wnjA14 LEU 123 HG -0.17 0.02 -0.13 -0.04 1.64 1.31 1wnjA14 LEU 123 HD13 -0.43 -0.01 -0.29 -0.04 0.93 0.16 1wnjA14 LEU 123 HD23 -0.15 -0.01 -0.11 -0.04 0.89 0.58 1wnjA14 GLU 124 H 0.07 0.19 -0.81 -0.55 8.60 7.50 1wnjA14 GLU 124 HA 0.09 -0.03 0.40 -0.75 4.29 4.00 1wnjA14 GLU 124 HB2 0.09 0.13 0.07 -0.04 2.09 2.34 1wnjA14 GLU 124 HB3 0.04 -0.15 0.03 -0.04 1.99 1.86 1wnjA14 GLU 124 HG2 0.03 0.08 -0.03 -0.04 2.34 2.39 1wnjA14 GLU 124 HG3 0.03 0.05 0.05 -0.04 2.34 2.42 1wnjA14 GLU 125 H -0.24 0.13 0.17 -0.55 8.60 8.12 1wnjA14 GLU 125 HA -0.48 0.11 0.34 -0.75 4.29 3.51 1wnjA14 GLU 125 HB2 -0.37 -0.05 0.09 -0.04 2.09 1.71 1wnjA14 GLU 125 HB3 -0.27 0.05 0.02 -0.04 1.99 1.75 1wnjA14 GLU 125 HG2 -2.15 0.02 0.05 -0.04 2.34 0.23 1wnjA14 GLU 125 HG3 -0.95 -0.00 0.02 -0.04 2.34 1.36 1wnjA14 ASP 126 H -0.05 0.02 -0.61 -0.55 8.40 7.22 1wnjA14 ASP 126 HA -0.03 0.11 0.33 -0.75 4.63 4.28 1wnjA14 ASP 126 HB2 0.01 -0.01 0.07 -0.04 2.71 2.73 1wnjA14 ASP 126 HB3 0.06 0.02 0.08 -0.04 2.70 2.82 1wnjA14 PHE 127 H 0.23 0.27 -0.03 -0.55 8.34 8.26 1wnjA14 PHE 127 HA 0.00 0.11 0.33 -0.75 4.62 4.30 1wnjA14 PHE 127 HB2 0.02 -0.00 0.09 -0.04 3.15 3.22 1wnjA14 PHE 127 HB3 -0.00 0.02 0.10 -0.04 3.06 3.14 1wnjA14 PHE 127 HD2 0.01 0.04 0.00 -0.04 7.28 7.30 1wnjA14 PHE 127 HE2 0.07 0.06 -0.11 -0.04 7.38 7.35 1wnjA14 PHE 127 HZ 0.22 -0.01 -0.09 -0.04 7.32 7.40 1wnjA14 ILE 128 H -0.60 0.21 -0.40 -0.55 8.25 6.92 1wnjA14 ILE 128 HA -0.84 0.01 0.29 -0.75 4.18 2.89 1wnjA14 ILE 128 HB -0.55 0.03 0.06 -0.04 1.89 1.39 1wnjA14 ILE 128 HG12 -1.61 -0.04 -0.09 -0.04 1.49 -0.28 1wnjA14 ILE 128 HG13 -1.14 0.08 -0.10 -0.04 1.21 0.01 1wnjA14 ILE 128 HG23 -0.57 0.01 -0.16 -0.04 0.93 0.17 1wnjA14 ILE 128 HD13 -0.66 -0.02 -0.21 -0.04 0.88 -0.05 1wnjA14 LYS 129 H -0.17 0.55 -0.25 -0.55 8.42 8.00 1wnjA14 LYS 129 HA 0.16 0.04 0.38 -0.75 4.32 4.15 1wnjA14 LYS 129 HB2 0.00 0.18 0.16 -0.04 1.87 2.17 1wnjA14 LYS 129 HB3 0.06 -0.02 -0.04 -0.04 1.79 1.75 1wnjA14 LYS 129 HG2 0.22 -0.02 0.04 -0.04 1.46 1.66 1wnjA14 LYS 129 HG3 0.03 0.15 0.08 -0.04 1.46 1.67 1wnjA14 LYS 129 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1wnjA14 LYS 129 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.58 1wnjA14 LYS 129 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1wnjA14 LYS 129 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1wnjA14 SER 130 H -0.02 0.28 -0.21 -0.55 8.46 7.96 1wnjA14 SER 130 HA 0.03 0.05 0.50 -0.75 4.49 4.31 1wnjA14 SER 130 HB2 0.05 -0.00 0.13 -0.04 3.95 4.08 1wnjA14 SER 130 HB3 0.08 0.11 0.20 -0.04 3.93 4.28 1wnjA14 GLU 131 H -0.04 0.70 -0.01 -0.55 8.60 8.69 1wnjA14 GLU 131 HA 0.05 -0.01 0.37 -0.75 4.29 3.95 1wnjA14 GLU 131 HB2 0.19 -0.02 0.04 -0.04 2.09 2.26 1wnjA14 GLU 131 HB3 -0.03 0.04 0.10 -0.04 1.99 2.06 1wnjA14 GLU 131 HG2 0.18 -0.02 -0.03 -0.04 2.34 2.43 1wnjA14 GLU 131 HG3 -0.14 0.05 -0.12 -0.04 2.34 2.09 1wnjA14 LEU 132 H -0.04 0.73 -0.12 -0.55 8.37 8.40 1wnjA14 LEU 132 HA -0.03 0.04 0.37 -0.75 4.35 3.98 1wnjA14 LEU 132 HB2 -0.01 0.12 0.07 -0.04 1.64 1.77 1wnjA14 LEU 132 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 1wnjA14 LEU 132 HG -0.09 0.03 -0.02 -0.04 1.64 1.52 1wnjA14 LEU 132 HD13 -0.94 -0.03 -0.16 -0.04 0.93 -0.24 1wnjA14 LEU 132 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1wnjA14 LYS 133 H 0.03 0.36 -0.37 -0.55 8.42 7.89 1wnjA14 LYS 133 HA 0.04 0.06 0.68 -0.75 4.32 4.35 1wnjA14 LYS 133 HB2 0.04 0.10 0.25 -0.04 1.87 2.22 1wnjA14 LYS 133 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 1wnjA14 LYS 133 HG2 0.08 0.01 -0.01 -0.04 1.46 1.50 1wnjA14 LYS 133 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.41 1wnjA14 LYS 133 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1wnjA14 LYS 133 HD3 0.04 0.02 0.06 -0.04 1.68 1.76 1wnjA14 LYS 133 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1wnjA14 LYS 133 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1wnjA14 LYS 134 H 0.02 0.71 0.06 -0.55 8.42 8.66 1wnjA14 LYS 134 HA 0.01 -0.01 0.44 -0.75 4.32 4.01 1wnjA14 LYS 134 HB2 0.02 0.07 0.25 -0.04 1.87 2.17 1wnjA14 LYS 134 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1wnjA14 LYS 134 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 1wnjA14 LYS 134 HG3 0.03 0.07 0.02 -0.04 1.46 1.55 1wnjA14 LYS 134 HD2 0.07 -0.05 -0.24 -0.04 1.69 1.43 1wnjA14 LYS 134 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 1wnjA14 LYS 134 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 1wnjA14 LYS 134 HE3 0.07 -0.04 -0.04 -0.04 2.99 2.95 1wnjA14 ALA 135 H -0.02 0.64 -0.01 -0.55 8.40 8.47 1wnjA14 ALA 135 HA -0.03 0.01 0.37 -0.75 4.34 3.94 1wnjA14 ALA 135 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.37 1wnjA14 GLY 136 H -0.00 0.03 -1.24 -0.55 8.43 6.67 1wnjA14 GLY 136 HA2 0.01 0.03 0.66 -0.51 4.01 4.19 1wnjA14 GLY 136 HA3 0.02 0.01 0.39 -0.51 4.01 3.92 1wnjA14 GLY 137 H -0.00 0.60 0.17 -0.55 8.43 8.65 1wnjA14 GLY 137 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 1wnjA14 GLY 137 HA3 -0.05 0.04 0.45 -0.51 4.01 3.94 1wnjA14 ALA 138 H -0.07 0.15 -0.07 -0.55 8.40 7.87 1wnjA14 ALA 138 HA -0.05 0.12 0.46 -0.75 4.34 4.12 1wnjA14 ALA 138 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 1wnjA14 ASN 139 H -0.59 0.35 0.03 -0.55 8.53 7.77 1wnjA14 ASN 139 HA -0.12 0.07 0.52 -0.75 4.76 4.47 1wnjA14 ASN 139 HB2 -0.11 0.05 0.03 -0.04 2.88 2.82 1wnjA14 ASN 139 HB3 -0.19 0.03 0.10 -0.04 2.79 2.69 1wnjA14 ASN 139 HD21 -0.12 0.02 -0.07 -0.04 7.03 6.82 1wnjA14 ASN 139 HD22 -0.06 0.07 -0.02 -0.04 7.74 7.69 1wnjA14 TYR 140 H 0.02 0.22 -0.10 -0.55 8.29 7.88 1wnjA14 TYR 140 HA 0.00 0.15 0.69 -0.75 4.56 4.65 1wnjA14 TYR 140 HB2 0.00 -0.01 0.16 -0.04 3.06 3.17 1wnjA14 TYR 140 HB3 0.00 0.02 0.11 -0.04 2.98 3.07 1wnjA14 TYR 140 HD2 0.00 -0.02 -0.05 -0.04 7.15 7.04 1wnjA14 TYR 140 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 1wnjA14 ASP 141 H 0.01 0.37 -0.01 -0.55 8.40 8.22 1wnjA14 ASP 141 HA 0.04 0.09 0.51 -0.75 4.63 4.52 1wnjA14 ASP 141 HB2 0.02 0.11 -0.04 -0.04 2.71 2.76 1wnjA14 ASP 141 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.61 1wnjA14 ALA 142 H 0.02 0.19 -0.06 -0.55 8.40 8.00 1wnjA14 ALA 142 HA 0.00 0.09 0.44 -0.75 4.34 4.12 1wnjA14 ALA 142 HB3 0.01 0.06 0.08 -0.04 1.41 1.52 1wnjA14 GLN 143 H 0.00 0.22 -0.06 -0.55 8.47 8.08 1wnjA14 GLN 143 HA 0.01 0.17 0.67 -0.75 4.36 4.45 1wnjA14 GLN 143 HB2 0.00 0.01 0.12 -0.04 2.15 2.25 1wnjA14 GLN 143 HB3 0.00 0.05 0.14 -0.04 2.02 2.18 1wnjA14 GLN 143 HG2 0.01 0.06 -0.01 -0.04 2.40 2.41 1wnjA14 GLN 143 HG3 0.01 -0.15 -0.14 -0.04 2.39 2.06 1wnjA14 GLN 143 HE21 0.01 -0.08 -0.04 -0.04 6.97 6.82 1wnjA14 GLN 143 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1wnjA14 THR 144 H 0.01 0.34 -0.37 -0.55 8.28 7.71 1wnjA14 THR 144 HA 0.01 0.03 0.28 -0.75 4.39 3.96 1wnjA14 THR 144 HB 0.00 0.10 0.41 -0.04 4.32 4.79 1wnjA14 THR 144 HG23 0.00 -0.01 0.05 -0.04 1.22 1.23 1wnjA14 GLU 145 H 0.01 0.36 -0.12 -0.55 8.60 8.31 1wnjA14 GLU 145 HA 0.00 0.24 0.47 -0.75 4.29 4.25 1wnjA14 GLU 145 HB2 0.00 -0.07 0.02 -0.04 2.09 2.00 1wnjA14 GLU 145 HB3 -0.00 0.09 0.02 -0.04 1.99 2.06 1wnjA14 GLU 145 HG2 -0.00 0.14 -0.20 -0.04 2.34 2.24 1wnjA14 GLU 145 HG3 0.00 -0.11 -0.74 -0.04 2.34 1.45