============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 12 0.900 13.053 8.958 -0.473 -99.200 -91.000 PHE 17 1.000 14.546 19.173 -6.641 -99.200 -91.000 PHE 35 1.000 11.898 22.991 -0.034 -99.200 -91.000 TRP 39 1.040 10.752 20.736 14.926 -99.200 -91.000 TRP6 39 1.020 12.793 21.389 13.939 -99.200 -91.000 PHE 45 1.000 -6.938 18.950 10.301 -99.200 -91.000 PHE 50 1.000 -0.411 19.033 3.006 -99.200 -91.000 TYR 53 0.840 -6.281 19.722 -1.285 -99.200 -91.000 PHE 57 1.000 -6.111 22.456 -7.602 -99.200 -91.000 PHE 62 1.000 -0.307 19.376 -6.440 -99.200 -91.000 TYR 77 0.840 13.223 26.007 -5.188 -99.200 -91.000 PHE 85 1.000 2.205 21.565 0.055 -99.200 -91.000 PHE 87 1.000 2.500 26.447 -4.361 -99.200 -91.000 HIS 112 0.900 0.960 29.995 -6.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmjA12 MET 1 H 0.00 0.00 0.03 -0.55 8.47 7.96 1wmjA12 MET 1 HA 0.01 -0.08 0.16 -0.75 4.52 3.85 1wmjA12 MET 1 HB2 0.00 0.01 0.06 -0.04 2.15 2.19 1wmjA12 MET 1 HB3 0.00 0.02 0.17 -0.04 2.03 2.18 1wmjA12 MET 1 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.56 1wmjA12 MET 1 HG3 0.01 -0.00 0.02 -0.04 2.56 2.55 1wmjA12 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1wmjA12 ALA 2 H 0.01 0.06 0.11 -0.55 8.40 8.04 1wmjA12 ALA 2 HA 0.00 0.21 0.73 -0.75 4.34 4.54 1wmjA12 ALA 2 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36 1wmjA12 ALA 3 H 0.01 -0.02 0.08 -0.55 8.40 7.92 1wmjA12 ALA 3 HA 0.02 0.07 0.32 -0.75 4.34 4.00 1wmjA12 ALA 3 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1wmjA12 GLU 4 H 0.01 -0.10 -1.18 -0.55 8.60 6.78 1wmjA12 GLU 4 HA 0.00 0.05 0.34 -0.75 4.29 3.93 1wmjA12 GLU 4 HB2 -0.00 0.16 -0.22 -0.04 2.09 1.99 1wmjA12 GLU 4 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 1wmjA12 GLU 4 HG2 -0.01 0.20 -0.09 -0.04 2.34 2.41 1wmjA12 GLU 4 HG3 -0.02 -0.13 0.07 -0.04 2.34 2.22 1wmjA12 GLU 5 H 0.00 0.14 -0.02 -0.55 8.60 8.18 1wmjA12 GLU 5 HA 0.00 0.22 0.66 -0.75 4.29 4.42 1wmjA12 GLU 5 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 1wmjA12 GLU 5 HB3 -0.00 0.01 0.18 -0.04 1.99 2.14 1wmjA12 GLU 5 HG2 0.00 -0.12 -0.00 -0.04 2.34 2.18 1wmjA12 GLU 5 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1wmjA12 GLY 6 H -0.00 0.12 0.08 -0.55 8.43 8.09 1wmjA12 GLY 6 HA2 0.01 0.22 0.53 -0.51 4.01 4.25 1wmjA12 GLY 6 HA3 -0.00 0.03 0.35 -0.51 4.01 3.87 1wmjA12 VAL 7 H -0.00 -0.06 -0.93 -0.55 8.24 6.70 1wmjA12 VAL 7 HA -0.05 0.25 0.69 -0.75 4.13 4.26 1wmjA12 VAL 7 HB -0.02 0.03 0.11 -0.04 2.12 2.20 1wmjA12 VAL 7 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.69 1wmjA12 VAL 7 HG23 0.01 0.01 -0.29 -0.04 0.95 0.64 1wmjA12 VAL 8 H -0.01 0.08 0.11 -0.55 8.24 7.87 1wmjA12 VAL 8 HA 0.15 0.07 0.23 -0.75 4.13 3.83 1wmjA12 VAL 8 HB 0.20 0.01 -0.03 -0.04 2.12 2.26 1wmjA12 VAL 8 HG13 0.14 0.02 -0.23 -0.04 0.97 0.85 1wmjA12 VAL 8 HG23 0.14 -0.04 0.02 -0.04 0.95 1.03 1wmjA12 ILE 9 H 0.06 0.34 0.16 -0.55 8.25 8.27 1wmjA12 ILE 9 HA 0.00 0.09 0.29 -0.75 4.18 3.80 1wmjA12 ILE 9 HB -0.01 -0.16 0.12 -0.04 1.89 1.80 1wmjA12 ILE 9 HG12 0.03 0.24 0.12 -0.04 1.49 1.84 1wmjA12 ILE 9 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.16 1wmjA12 ILE 9 HG23 -0.05 -0.03 0.02 -0.04 0.93 0.84 1wmjA12 ILE 9 HD13 0.00 0.05 0.02 -0.04 0.88 0.91 1wmjA12 ALA 10 H -0.05 0.15 0.09 -0.55 8.40 8.04 1wmjA12 ALA 10 HA -0.03 0.20 1.01 -0.75 4.34 4.77 1wmjA12 ALA 10 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 1wmjA12 CYS 11 H -0.06 -0.02 -0.05 -0.55 8.50 7.82 1wmjA12 CYS 11 HA -0.24 0.01 0.29 -0.75 4.58 3.88 1wmjA12 CYS 11 HB2 0.01 0.05 -0.24 -0.04 2.97 2.75 1wmjA12 CYS 11 HB3 0.02 0.12 -0.10 -0.04 2.97 2.97 1wmjA12 HIS 12 H -0.06 -0.10 0.16 -0.55 8.41 7.87 1wmjA12 HIS 12 HA 0.02 -0.04 0.48 -0.75 4.63 4.34 1wmjA12 HIS 12 HB2 0.02 -0.01 0.25 -0.04 3.26 3.47 1wmjA12 HIS 12 HB3 0.02 0.29 0.09 -0.04 3.20 3.56 1wmjA12 HIS 12 HD2 0.02 -0.08 -0.32 -0.04 6.97 6.55 1wmjA12 HIS 12 HE1 0.02 0.03 -0.02 -0.04 7.75 7.74 1wmjA12 ASN 13 H 0.10 -0.21 0.21 -0.55 8.53 8.09 1wmjA12 ASN 13 HA 0.07 0.19 0.34 -0.75 4.76 4.61 1wmjA12 ASN 13 HB2 0.08 0.11 0.25 -0.04 2.88 3.28 1wmjA12 ASN 13 HB3 0.22 0.22 -0.34 -0.04 2.79 2.84 1wmjA12 ASN 13 HD21 0.07 0.02 0.01 -0.04 7.03 7.10 1wmjA12 ASN 13 HD22 0.07 0.12 0.07 -0.04 7.74 7.95 1wmjA12 LYS 14 H 0.06 -0.02 0.16 -0.55 8.42 8.06 1wmjA12 LYS 14 HA 0.05 0.04 0.43 -0.75 4.32 4.09 1wmjA12 LYS 14 HB2 -0.08 0.03 0.01 -0.04 1.87 1.78 1wmjA12 LYS 14 HB3 0.03 0.27 -0.11 -0.04 1.79 1.94 1wmjA12 LYS 14 HG2 0.08 0.07 -0.00 -0.04 1.46 1.57 1wmjA12 LYS 14 HG3 0.23 -0.10 -0.20 -0.04 1.46 1.34 1wmjA12 LYS 14 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.64 1wmjA12 LYS 14 HD3 0.05 0.07 -0.05 -0.04 1.68 1.71 1wmjA12 LYS 14 HE2 -0.39 -0.12 -0.04 -0.04 2.99 2.40 1wmjA12 LYS 14 HE3 -0.19 0.00 -0.06 -0.04 2.99 2.70 1wmjA12 ASP 15 H 0.08 0.85 0.46 -0.55 8.40 9.24 1wmjA12 ASP 15 HA 0.09 0.08 0.35 -0.75 4.63 4.39 1wmjA12 ASP 15 HB2 0.06 0.15 0.18 -0.04 2.71 3.05 1wmjA12 ASP 15 HB3 0.06 0.00 -0.08 -0.04 2.70 2.64 1wmjA12 GLU 16 H 0.08 -0.13 -0.84 -0.55 8.60 7.16 1wmjA12 GLU 16 HA 0.01 0.23 0.58 -0.75 4.29 4.35 1wmjA12 GLU 16 HB2 -0.05 -0.22 0.03 -0.04 2.09 1.81 1wmjA12 GLU 16 HB3 -0.07 0.16 0.01 -0.04 1.99 2.05 1wmjA12 GLU 16 HG2 0.04 0.03 -0.14 -0.04 2.34 2.23 1wmjA12 GLU 16 HG3 0.01 -0.27 -0.07 -0.04 2.34 1.97 1wmjA12 PHE 17 H 0.20 -0.12 -0.00 -0.55 8.34 7.87 1wmjA12 PHE 17 HA -0.05 0.05 0.30 -0.75 4.62 4.17 1wmjA12 PHE 17 HB2 -0.05 -0.02 0.01 -0.04 3.15 3.06 1wmjA12 PHE 17 HB3 -0.01 -0.18 0.22 -0.04 3.06 3.05 1wmjA12 PHE 17 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 1wmjA12 PHE 17 HE2 0.08 0.06 -0.12 -0.04 7.38 7.35 1wmjA12 PHE 17 HZ 0.03 0.10 -0.10 -0.04 7.32 7.32 1wmjA12 ASP 18 H 0.16 0.52 -0.33 -0.55 8.40 8.20 1wmjA12 ASP 18 HA -0.82 0.03 0.37 -0.75 4.63 3.46 1wmjA12 ASP 18 HB2 0.09 0.04 -0.06 -0.04 2.71 2.73 1wmjA12 ASP 18 HB3 -0.05 0.08 -0.15 -0.04 2.70 2.54 1wmjA12 ALA 19 H -0.07 0.26 -0.27 -0.55 8.40 7.77 1wmjA12 ALA 19 HA -0.05 0.02 0.30 -0.75 4.34 3.85 1wmjA12 ALA 19 HB3 -0.03 0.07 0.14 -0.04 1.41 1.55 1wmjA12 GLN 20 H -0.19 0.11 -1.08 -0.55 8.47 6.77 1wmjA12 GLN 20 HA -0.07 0.24 0.89 -0.75 4.36 4.66 1wmjA12 GLN 20 HB2 -0.13 -0.01 0.05 -0.04 2.15 2.01 1wmjA12 GLN 20 HB3 -0.10 -0.06 -0.16 -0.04 2.02 1.66 1wmjA12 GLN 20 HG2 -0.03 -0.10 0.04 -0.04 2.40 2.27 1wmjA12 GLN 20 HG3 -0.01 0.22 0.00 -0.04 2.39 2.56 1wmjA12 GLN 20 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 1wmjA12 GLN 20 HE22 -0.00 0.09 0.04 -0.04 7.69 7.77 1wmjA12 MET 21 H -0.37 0.42 0.18 -0.55 8.47 8.15 1wmjA12 MET 21 HA -0.18 -0.01 0.28 -0.75 4.52 3.86 1wmjA12 MET 21 HB2 -0.87 0.03 0.11 -0.04 2.15 1.37 1wmjA12 MET 21 HB3 -0.28 0.03 -0.06 -0.04 2.03 1.68 1wmjA12 MET 21 HG2 -0.01 0.01 -0.07 -0.04 2.63 2.52 1wmjA12 MET 21 HG3 -0.09 -0.01 -0.01 -0.04 2.56 2.41 1wmjA12 MET 21 HE3 -0.19 0.00 -0.17 -0.04 2.10 1.70 1wmjA12 THR 22 H -0.16 0.43 -0.83 -0.55 8.28 7.17 1wmjA12 THR 22 HA -0.06 0.11 0.81 -0.75 4.39 4.50 1wmjA12 THR 22 HB -0.08 0.16 -0.10 -0.04 4.32 4.26 1wmjA12 THR 22 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.97 1wmjA12 LYS 23 H -0.08 0.30 -0.17 -0.55 8.42 7.92 1wmjA12 LYS 23 HA -0.03 0.04 0.58 -0.75 4.32 4.16 1wmjA12 LYS 23 HB2 -0.04 0.08 0.35 -0.04 1.87 2.23 1wmjA12 LYS 23 HB3 -0.02 0.01 0.28 -0.04 1.79 2.02 1wmjA12 LYS 23 HG2 -0.01 -0.05 0.10 -0.04 1.46 1.46 1wmjA12 LYS 23 HG3 -0.03 -0.07 0.04 -0.04 1.46 1.36 1wmjA12 LYS 23 HD2 -0.02 0.08 0.17 -0.04 1.69 1.88 1wmjA12 LYS 23 HD3 -0.01 -0.05 0.08 -0.04 1.68 1.66 1wmjA12 LYS 23 HE2 -0.02 -0.10 0.06 -0.04 2.99 2.90 1wmjA12 LYS 23 HE3 -0.02 0.07 0.14 -0.04 2.99 3.13 1wmjA12 ALA 24 H -0.04 -0.02 -1.01 -0.55 8.40 6.78 1wmjA12 ALA 24 HA -0.02 0.21 0.82 -0.75 4.34 4.59 1wmjA12 ALA 24 HB3 -0.06 0.05 -0.21 -0.04 1.41 1.15 1wmjA12 LYS 25 H -0.03 0.11 -0.00 -0.55 8.42 7.94 1wmjA12 LYS 25 HA -0.02 0.10 0.41 -0.75 4.32 4.06 1wmjA12 LYS 25 HB2 -0.01 0.07 0.01 -0.04 1.87 1.90 1wmjA12 LYS 25 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 1wmjA12 LYS 25 HG2 -0.03 -0.09 0.26 -0.04 1.46 1.57 1wmjA12 LYS 25 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1wmjA12 LYS 25 HD2 -0.03 0.31 0.29 -0.04 1.69 2.21 1wmjA12 LYS 25 HD3 -0.02 -0.07 0.11 -0.04 1.68 1.66 1wmjA12 LYS 25 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 1wmjA12 LYS 25 HE3 -0.00 -0.00 0.09 -0.04 2.99 3.03 1wmjA12 GLU 26 H -0.02 0.21 0.00 -0.55 8.60 8.25 1wmjA12 GLU 26 HA -0.01 0.12 0.47 -0.75 4.29 4.12 1wmjA12 GLU 26 HB2 -0.01 0.03 -0.05 -0.04 2.09 2.02 1wmjA12 GLU 26 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 1wmjA12 GLU 26 HG2 -0.02 0.12 0.16 -0.04 2.34 2.57 1wmjA12 GLU 26 HG3 -0.02 -0.29 0.15 -0.04 2.34 2.14 1wmjA12 ALA 27 H -0.01 -0.00 -0.36 -0.55 8.40 7.49 1wmjA12 ALA 27 HA -0.00 0.06 0.35 -0.75 4.34 3.99 1wmjA12 ALA 27 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 1wmjA12 GLY 28 H -0.01 0.12 -0.65 -0.55 8.43 7.34 1wmjA12 GLY 28 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 1wmjA12 GLY 28 HA3 0.00 0.08 0.59 -0.51 4.01 4.17 1wmjA12 LYS 29 H -0.01 0.42 0.15 -0.55 8.42 8.43 1wmjA12 LYS 29 HA 0.01 0.21 0.94 -0.75 4.32 4.73 1wmjA12 LYS 29 HB2 0.03 0.14 -0.31 -0.04 1.87 1.69 1wmjA12 LYS 29 HB3 0.02 0.01 -0.25 -0.04 1.79 1.53 1wmjA12 LYS 29 HG2 -0.01 -0.20 -0.08 -0.04 1.46 1.12 1wmjA12 LYS 29 HG3 0.01 -0.09 -0.35 -0.04 1.46 0.99 1wmjA12 LYS 29 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 1wmjA12 LYS 29 HD3 0.02 0.00 -0.19 -0.04 1.68 1.47 1wmjA12 LYS 29 HE2 0.05 0.04 -0.18 -0.04 2.99 2.86 1wmjA12 LYS 29 HE3 0.02 -0.07 -0.11 -0.04 2.99 2.79 1wmjA12 VAL 30 H 0.01 0.49 0.27 -0.55 8.24 8.45 1wmjA12 VAL 30 HA -0.04 -0.06 0.46 -0.75 4.13 3.74 1wmjA12 VAL 30 HB 0.01 0.23 0.00 -0.04 2.12 2.32 1wmjA12 VAL 30 HG13 0.02 -0.09 -0.28 -0.04 0.97 0.58 1wmjA12 VAL 30 HG23 0.00 0.04 -0.04 -0.04 0.95 0.91 1wmjA12 VAL 31 H -0.07 0.04 -0.01 -0.55 8.24 7.65 1wmjA12 VAL 31 HA -0.20 0.08 0.93 -0.75 4.13 4.19 1wmjA12 VAL 31 HB -0.14 -0.17 0.10 -0.04 2.12 1.87 1wmjA12 VAL 31 HG13 -0.18 0.02 -0.22 -0.04 0.97 0.54 1wmjA12 VAL 31 HG23 -0.10 0.07 -0.18 -0.04 0.95 0.70 1wmjA12 ILE 32 H -0.35 0.13 0.02 -0.55 8.25 7.50 1wmjA12 ILE 32 HA -0.94 0.32 0.82 -0.75 4.18 3.63 1wmjA12 ILE 32 HB -0.86 -0.09 0.14 -0.04 1.89 1.04 1wmjA12 ILE 32 HG12 -0.54 -0.02 -0.16 -0.04 1.49 0.73 1wmjA12 ILE 32 HG13 -0.59 0.27 -0.53 -0.04 1.21 0.32 1wmjA12 ILE 32 HG23 -0.73 0.03 -0.12 -0.04 0.93 0.07 1wmjA12 ILE 32 HD13 -1.10 -0.00 -0.32 -0.04 0.88 -0.58 1wmjA12 ILE 33 H -0.37 0.78 0.09 -0.55 8.25 8.20 1wmjA12 ILE 33 HA -0.20 0.36 0.82 -0.75 4.18 4.41 1wmjA12 ILE 33 HB -0.48 -0.05 -0.04 -0.04 1.89 1.28 1wmjA12 ILE 33 HG12 -0.06 -0.01 -0.19 -0.04 1.49 1.19 1wmjA12 ILE 33 HG13 -0.21 -0.13 -0.31 -0.04 1.21 0.52 1wmjA12 ILE 33 HG23 -0.35 -0.03 -0.23 -0.04 0.93 0.28 1wmjA12 ILE 33 HD13 -0.21 0.00 -0.28 -0.04 0.88 0.35 1wmjA12 ASP 34 H -0.28 0.82 0.46 -0.55 8.40 8.84 1wmjA12 ASP 34 HA -0.81 0.09 0.72 -0.75 4.63 3.87 1wmjA12 ASP 34 HB2 -2.01 -0.07 0.03 -0.04 2.71 0.62 1wmjA12 ASP 34 HB3 -0.42 0.05 0.23 -0.04 2.70 2.53 1wmjA12 PHE 35 H -0.19 0.55 0.04 -0.55 8.34 8.19 1wmjA12 PHE 35 HA -0.08 0.04 0.31 -0.75 4.62 4.13 1wmjA12 PHE 35 HB2 -0.09 0.12 0.22 -0.04 3.15 3.36 1wmjA12 PHE 35 HB3 -0.08 -0.23 0.22 -0.04 3.06 2.93 1wmjA12 PHE 35 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.20 1wmjA12 PHE 35 HE2 0.11 -0.02 -0.15 -0.04 7.38 7.28 1wmjA12 PHE 35 HZ 0.22 0.12 -0.39 -0.04 7.32 7.23 1wmjA12 THR 36 H 0.15 -0.00 0.11 -0.55 8.28 7.99 1wmjA12 THR 36 HA -0.09 -0.14 -0.07 -0.75 4.39 3.34 1wmjA12 THR 36 HB -0.06 0.16 0.25 -0.04 4.32 4.63 1wmjA12 THR 36 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 1wmjA12 ALA 37 H -0.27 0.14 -0.01 -0.55 8.40 7.71 1wmjA12 ALA 37 HA -0.14 0.13 0.50 -0.75 4.34 4.08 1wmjA12 ALA 37 HB3 -0.69 0.01 0.07 -0.04 1.41 0.75 1wmjA12 SER 38 H -0.46 -0.18 0.11 -0.55 8.46 7.39 1wmjA12 SER 38 HA 0.05 0.14 0.37 -0.75 4.49 4.30 1wmjA12 SER 38 HB2 0.17 0.16 0.04 -0.04 3.95 4.28 1wmjA12 SER 38 HB3 0.54 -0.09 -0.15 -0.04 3.93 4.19 1wmjA12 TRP 39 H -0.20 -0.13 0.19 -0.55 7.97 7.28 1wmjA12 TRP 39 HA 0.02 0.32 0.90 -0.75 4.62 5.10 1wmjA12 TRP 39 HB2 0.01 0.06 0.05 -0.04 3.23 3.32 1wmjA12 TRP 39 HB3 0.01 0.05 -0.01 -0.04 3.23 3.23 1wmjA12 TRP 39 HD1 0.01 0.03 -0.13 -0.04 7.22 7.09 1wmjA12 TRP 39 HE1 0.01 0.04 0.00 -0.04 10.20 10.21 1wmjA12 TRP 39 HE3 0.01 -0.03 0.00 -0.04 7.59 7.53 1wmjA12 TRP 39 HZ2 0.00 0.06 0.03 -0.04 7.44 7.49 1wmjA12 TRP 39 HZ3 0.00 0.07 -0.04 -0.04 7.13 7.12 1wmjA12 TRP 39 HH2 -0.00 0.07 0.01 -0.04 7.19 7.23 1wmjA12 CYS 40 H -1.19 -0.22 0.15 -0.55 8.50 6.69 1wmjA12 CYS 40 HA -0.20 0.12 0.53 -0.75 4.58 4.27 1wmjA12 CYS 40 HB2 -1.01 -0.03 0.20 -0.04 2.97 2.08 1wmjA12 CYS 40 HB3 -0.39 -0.12 0.16 -0.04 2.97 2.59 1wmjA12 GLY 41 H -0.03 0.18 0.12 -0.55 8.43 8.15 1wmjA12 GLY 41 HA2 0.01 -0.00 0.39 -0.51 4.01 3.89 1wmjA12 GLY 41 HA3 -0.02 0.16 0.56 -0.51 4.01 4.20 1wmjA12 PRO 42 HA 0.04 0.18 0.51 -0.51 4.44 4.66 1wmjA12 PRO 42 HB2 0.07 -0.31 0.13 -0.04 2.28 2.13 1wmjA12 PRO 42 HB3 0.06 0.12 0.19 -0.04 2.02 2.35 1wmjA12 PRO 42 HG2 0.07 -0.13 0.27 -0.04 2.03 2.20 1wmjA12 PRO 42 HG3 0.11 0.07 0.25 -0.04 2.03 2.41 1wmjA12 PRO 42 HD2 0.09 0.24 0.31 -0.04 3.68 4.28 1wmjA12 PRO 42 HD3 0.06 0.09 0.22 -0.04 3.65 3.98 1wmjA12 CYS 43 H 0.03 0.15 0.06 -0.55 8.50 8.20 1wmjA12 CYS 43 HA -0.03 -0.04 0.28 -0.75 4.58 4.04 1wmjA12 CYS 43 HB2 0.03 0.14 -0.44 -0.04 2.97 2.66 1wmjA12 CYS 43 HB3 0.01 0.05 0.22 -0.04 2.97 3.21 1wmjA12 ARG 44 H -0.02 -0.27 -0.29 -0.55 8.46 7.33 1wmjA12 ARG 44 HA -0.02 0.21 0.68 -0.75 4.34 4.46 1wmjA12 ARG 44 HB2 0.04 -0.02 -0.06 -0.04 1.90 1.82 1wmjA12 ARG 44 HB3 0.04 0.00 -0.03 -0.04 1.80 1.77 1wmjA12 ARG 44 HG2 0.01 0.05 0.20 -0.04 1.67 1.89 1wmjA12 ARG 44 HG3 0.02 0.20 -0.11 -0.04 1.67 1.75 1wmjA12 ARG 44 HD2 0.03 -0.06 0.01 -0.04 3.22 3.15 1wmjA12 ARG 44 HD3 0.02 -0.02 0.04 -0.04 3.22 3.21 1wmjA12 PHE 45 H 0.12 0.07 0.11 -0.55 8.34 8.09 1wmjA12 PHE 45 HA -0.06 0.25 0.60 -0.75 4.62 4.66 1wmjA12 PHE 45 HB2 -0.03 0.09 0.11 -0.04 3.15 3.28 1wmjA12 PHE 45 HB3 -0.05 -0.09 0.15 -0.04 3.06 3.03 1wmjA12 PHE 45 HD2 -0.03 -0.02 -0.04 -0.04 7.28 7.15 1wmjA12 PHE 45 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1wmjA12 PHE 45 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 1wmjA12 ILE 46 H -0.07 -0.05 0.01 -0.55 8.25 7.59 1wmjA12 ILE 46 HA -0.50 0.31 0.75 -0.75 4.18 3.99 1wmjA12 ILE 46 HB -0.05 0.02 -0.07 -0.04 1.89 1.74 1wmjA12 ILE 46 HG12 -0.81 -0.06 0.04 -0.04 1.49 0.63 1wmjA12 ILE 46 HG13 -0.32 0.11 0.03 -0.04 1.21 0.99 1wmjA12 ILE 46 HG23 -0.91 -0.02 -0.14 -0.04 0.93 -0.19 1wmjA12 ILE 46 HD13 0.28 -0.01 -0.29 -0.04 0.88 0.81 1wmjA12 ALA 47 H -0.25 0.08 -0.62 -0.55 8.40 7.07 1wmjA12 ALA 47 HA -0.28 0.03 0.34 -0.75 4.34 3.68 1wmjA12 ALA 47 HB3 -0.10 0.06 -0.18 -0.04 1.41 1.14 1wmjA12 PRO 48 HA -0.11 0.07 0.31 -0.51 4.44 4.20 1wmjA12 PRO 48 HB2 -0.12 0.06 0.03 -0.04 2.28 2.21 1wmjA12 PRO 48 HB3 -0.10 0.05 0.05 -0.04 2.02 1.98 1wmjA12 PRO 48 HG2 -0.24 0.08 -0.14 -0.04 2.03 1.69 1wmjA12 PRO 48 HG3 -0.14 0.11 -0.01 -0.04 2.03 1.94 1wmjA12 PRO 48 HD2 -0.26 -0.08 -0.43 -0.04 3.68 2.87 1wmjA12 PRO 48 HD3 -0.14 0.22 -0.01 -0.04 3.65 3.67 1wmjA12 VAL 49 H -0.38 0.16 -1.30 -0.55 8.24 6.17 1wmjA12 VAL 49 HA -0.50 0.22 0.74 -0.75 4.13 3.84 1wmjA12 VAL 49 HB -0.55 0.14 0.12 -0.04 2.12 1.79 1wmjA12 VAL 49 HG13 -0.83 -0.02 -0.10 -0.04 0.97 -0.02 1wmjA12 VAL 49 HG23 -0.32 0.03 -0.05 -0.04 0.95 0.57 1wmjA12 PHE 50 H -0.38 0.44 0.12 -0.55 8.34 7.96 1wmjA12 PHE 50 HA -0.06 0.07 0.46 -0.75 4.62 4.33 1wmjA12 PHE 50 HB2 0.05 -0.01 0.27 -0.04 3.15 3.42 1wmjA12 PHE 50 HB3 0.28 0.04 0.07 -0.04 3.06 3.41 1wmjA12 PHE 50 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 1wmjA12 PHE 50 HE2 0.09 0.02 0.03 -0.04 7.38 7.48 1wmjA12 PHE 50 HZ 0.19 -0.21 -0.28 -0.04 7.32 6.98 1wmjA12 ALA 51 H 0.12 0.32 0.11 -0.55 8.40 8.40 1wmjA12 ALA 51 HA 0.04 -0.19 0.42 -0.75 4.34 3.85 1wmjA12 ALA 51 HB3 0.01 0.06 0.03 -0.04 1.41 1.48 1wmjA12 GLU 52 H -0.04 0.10 -0.58 -0.55 8.60 7.54 1wmjA12 GLU 52 HA -0.00 0.04 0.32 -0.75 4.29 3.90 1wmjA12 GLU 52 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 1wmjA12 GLU 52 HB3 -0.05 0.08 -0.01 -0.04 1.99 1.97 1wmjA12 GLU 52 HG2 -0.11 0.03 0.01 -0.04 2.34 2.22 1wmjA12 GLU 52 HG3 0.27 -0.05 -0.43 -0.04 2.34 2.09 1wmjA12 TYR 53 H 0.08 0.31 -0.47 -0.55 8.29 7.65 1wmjA12 TYR 53 HA 0.02 0.01 0.46 -0.75 4.56 4.30 1wmjA12 TYR 53 HB2 0.02 0.11 0.33 -0.04 3.06 3.48 1wmjA12 TYR 53 HB3 0.03 -0.10 -0.04 -0.04 2.98 2.83 1wmjA12 TYR 53 HD2 0.06 -0.09 -0.11 -0.04 7.15 6.97 1wmjA12 TYR 53 HE2 0.07 -0.12 0.02 -0.04 6.85 6.77 1wmjA12 ALA 54 H -0.27 0.53 -0.04 -0.55 8.40 8.07 1wmjA12 ALA 54 HA -2.99 -0.03 0.21 -0.75 4.34 0.77 1wmjA12 ALA 54 HB3 -0.25 -0.01 -0.02 -0.04 1.41 1.09 1wmjA12 LYS 55 H -0.15 0.14 -0.50 -0.55 8.42 7.36 1wmjA12 LYS 55 HA -0.05 0.20 0.50 -0.75 4.32 4.21 1wmjA12 LYS 55 HB2 -0.04 0.03 0.03 -0.04 1.87 1.85 1wmjA12 LYS 55 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 1wmjA12 LYS 55 HG2 -0.03 0.09 -0.23 -0.04 1.46 1.25 1wmjA12 LYS 55 HG3 -0.06 -0.02 -0.08 -0.04 1.46 1.26 1wmjA12 LYS 55 HD2 -0.02 -0.15 -0.20 -0.04 1.69 1.28 1wmjA12 LYS 55 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.56 1wmjA12 LYS 55 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1wmjA12 LYS 55 HE3 -0.02 0.07 -0.06 -0.04 2.99 2.94 1wmjA12 LYS 56 H -0.04 0.34 -0.03 -0.55 8.42 8.14 1wmjA12 LYS 56 HA -0.09 -0.03 0.36 -0.75 4.32 3.81 1wmjA12 LYS 56 HB2 0.02 0.00 0.19 -0.04 1.87 2.05 1wmjA12 LYS 56 HB3 -0.19 -0.08 0.05 -0.04 1.79 1.52 1wmjA12 LYS 56 HG2 -0.02 -0.04 0.08 -0.04 1.46 1.44 1wmjA12 LYS 56 HG3 0.10 0.09 -0.06 -0.04 1.46 1.55 1wmjA12 LYS 56 HD2 -0.07 -0.00 0.03 -0.04 1.69 1.60 1wmjA12 LYS 56 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1wmjA12 LYS 56 HE2 0.10 -0.03 -0.05 -0.04 2.99 2.97 1wmjA12 LYS 56 HE3 -0.16 0.02 -0.02 -0.04 2.99 2.79 1wmjA12 PHE 57 H 0.06 0.51 -0.65 -0.55 8.34 7.70 1wmjA12 PHE 57 HA 0.03 0.16 0.88 -0.75 4.62 4.94 1wmjA12 PHE 57 HB2 0.24 0.07 -0.03 -0.04 3.15 3.39 1wmjA12 PHE 57 HB3 0.30 -0.11 -0.04 -0.04 3.06 3.16 1wmjA12 PHE 57 HD2 -0.03 0.04 -0.18 -0.04 7.28 7.07 1wmjA12 PHE 57 HE2 -0.17 -0.04 -0.14 -0.04 7.38 7.00 1wmjA12 PHE 57 HZ -0.09 -0.01 -0.11 -0.04 7.32 7.07 1wmjA12 PRO 58 HA 0.09 0.19 0.47 -0.51 4.44 4.68 1wmjA12 PRO 58 HB2 0.03 -0.01 0.07 -0.04 2.28 2.33 1wmjA12 PRO 58 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 1wmjA12 PRO 58 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 1wmjA12 PRO 58 HG3 -0.03 0.00 0.06 -0.04 2.03 2.02 1wmjA12 PRO 58 HD2 -0.07 0.03 0.24 -0.04 3.68 3.85 1wmjA12 PRO 58 HD3 -0.06 0.32 -0.16 -0.04 3.65 3.71 1wmjA12 GLY 59 H 0.22 0.02 -0.61 -0.55 8.43 7.51 1wmjA12 GLY 59 HA2 0.08 0.18 0.64 -0.51 4.01 4.40 1wmjA12 GLY 59 HA3 0.13 0.05 0.34 -0.51 4.01 4.02 1wmjA12 ALA 60 H 0.22 0.40 -0.53 -0.55 8.40 7.95 1wmjA12 ALA 60 HA -0.01 0.31 0.68 -0.75 4.34 4.57 1wmjA12 ALA 60 HB3 -0.25 -0.08 -0.17 -0.04 1.41 0.87 1wmjA12 VAL 61 H -0.10 0.12 0.21 -0.55 8.24 7.91 1wmjA12 VAL 61 HA 0.11 0.28 0.84 -0.75 4.13 4.60 1wmjA12 VAL 61 HB -0.01 -0.00 0.04 -0.04 2.12 2.10 1wmjA12 VAL 61 HG13 -0.02 0.03 -0.31 -0.04 0.97 0.63 1wmjA12 VAL 61 HG23 -0.10 -0.04 -0.15 -0.04 0.95 0.62 1wmjA12 PHE 62 H -0.24 -0.19 0.09 -0.55 8.34 7.44 1wmjA12 PHE 62 HA -0.07 0.12 0.47 -0.75 4.62 4.39 1wmjA12 PHE 62 HB2 0.01 0.32 -0.30 -0.04 3.15 3.14 1wmjA12 PHE 62 HB3 0.03 -0.16 0.07 -0.04 3.06 2.96 1wmjA12 PHE 62 HD2 -0.00 0.05 -0.34 -0.04 7.28 6.95 1wmjA12 PHE 62 HE2 -0.01 0.12 -0.10 -0.04 7.38 7.35 1wmjA12 PHE 62 HZ -0.09 -0.04 -0.18 -0.04 7.32 6.96 1wmjA12 LEU 63 H 0.15 0.27 0.24 -0.55 8.37 8.49 1wmjA12 LEU 63 HA 0.04 0.05 0.28 -0.75 4.35 3.96 1wmjA12 LEU 63 HB2 -0.02 0.21 0.29 -0.04 1.64 2.08 1wmjA12 LEU 63 HB3 -0.06 -0.09 -0.54 -0.04 1.64 0.91 1wmjA12 LEU 63 HG -0.06 0.01 -0.61 -0.04 1.64 0.94 1wmjA12 LEU 63 HD13 -0.03 -0.06 -0.15 -0.04 0.93 0.65 1wmjA12 LEU 63 HD23 -0.05 0.01 -0.16 -0.04 0.89 0.66 1wmjA12 LYS 64 H -0.03 0.30 -0.24 -0.55 8.42 7.90 1wmjA12 LYS 64 HA -0.17 -0.03 1.04 -0.75 4.32 4.41 1wmjA12 LYS 64 HB2 -0.09 -0.04 0.15 -0.04 1.87 1.85 1wmjA12 LYS 64 HB3 -0.01 0.36 0.24 -0.04 1.79 2.35 1wmjA12 LYS 64 HG2 -0.02 -0.11 -0.14 -0.04 1.46 1.15 1wmjA12 LYS 64 HG3 -0.05 0.15 -0.16 -0.04 1.46 1.36 1wmjA12 LYS 64 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 1wmjA12 LYS 64 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1wmjA12 LYS 64 HE2 0.06 -0.05 0.03 -0.04 2.99 2.99 1wmjA12 LYS 64 HE3 0.02 0.08 0.05 -0.04 2.99 3.10 1wmjA12 VAL 65 H -0.18 0.31 -0.06 -0.55 8.24 7.77 1wmjA12 VAL 65 HA -0.01 0.39 0.73 -0.75 4.13 4.48 1wmjA12 VAL 65 HB 0.02 -0.16 -0.07 -0.04 2.12 1.87 1wmjA12 VAL 65 HG13 -0.04 0.01 -0.33 -0.04 0.97 0.56 1wmjA12 VAL 65 HG23 -0.00 -0.01 -0.41 -0.04 0.95 0.49 1wmjA12 ASP 66 H 0.05 0.07 0.04 -0.55 8.40 8.01 1wmjA12 ASP 66 HA 0.05 0.33 0.94 -0.75 4.63 5.20 1wmjA12 ASP 66 HB2 0.05 0.18 -0.01 -0.04 2.71 2.90 1wmjA12 ASP 66 HB3 0.06 -0.19 0.18 -0.04 2.70 2.70 1wmjA12 VAL 67 H 0.06 0.74 0.25 -0.55 8.24 8.75 1wmjA12 VAL 67 HA 0.03 -0.07 0.54 -0.75 4.13 3.87 1wmjA12 VAL 67 HB -0.11 -0.01 0.20 -0.04 2.12 2.16 1wmjA12 VAL 67 HG13 -0.04 -0.04 0.02 -0.04 0.97 0.87 1wmjA12 VAL 67 HG23 -0.06 0.02 -0.06 -0.04 0.95 0.81 1wmjA12 ASP 68 H 0.03 -0.00 -0.85 -0.55 8.40 7.03 1wmjA12 ASP 68 HA 0.02 0.25 0.95 -0.75 4.63 5.09 1wmjA12 ASP 68 HB2 0.04 0.28 0.02 -0.04 2.71 3.00 1wmjA12 ASP 68 HB3 0.04 -0.02 -0.01 -0.04 2.70 2.67 1wmjA12 GLU 69 H 0.02 -0.04 0.13 -0.55 8.60 8.17 1wmjA12 GLU 69 HA 0.01 0.32 0.97 -0.75 4.29 4.84 1wmjA12 GLU 69 HB2 0.02 0.08 0.05 -0.04 2.09 2.20 1wmjA12 GLU 69 HB3 0.02 0.08 0.01 -0.04 1.99 2.07 1wmjA12 GLU 69 HG2 0.04 -0.09 0.19 -0.04 2.34 2.44 1wmjA12 GLU 69 HG3 0.05 -0.12 -0.19 -0.04 2.34 2.04 1wmjA12 LEU 70 H 0.01 0.20 0.20 -0.55 8.37 8.24 1wmjA12 LEU 70 HA -0.04 0.33 0.83 -0.75 4.35 4.72 1wmjA12 LEU 70 HB2 -0.09 0.06 0.12 -0.04 1.64 1.68 1wmjA12 LEU 70 HB3 -0.01 -0.01 -0.14 -0.04 1.64 1.45 1wmjA12 LEU 70 HG -0.06 -0.02 -0.18 -0.04 1.64 1.34 1wmjA12 LEU 70 HD13 -0.16 -0.05 0.05 -0.04 0.93 0.73 1wmjA12 LEU 70 HD23 0.04 -0.05 0.03 -0.04 0.89 0.87 1wmjA12 LYS 71 H -0.02 0.21 -0.24 -0.55 8.42 7.81 1wmjA12 LYS 71 HA -0.05 -0.05 0.37 -0.75 4.32 3.83 1wmjA12 LYS 71 HB2 -0.07 0.04 -0.12 -0.04 1.87 1.69 1wmjA12 LYS 71 HB3 -0.05 0.30 0.06 -0.04 1.79 2.05 1wmjA12 LYS 71 HG2 -0.02 0.12 -0.32 -0.04 1.46 1.20 1wmjA12 LYS 71 HG3 -0.03 -0.18 -0.23 -0.04 1.46 0.98 1wmjA12 LYS 71 HD2 -0.03 0.04 -0.06 -0.04 1.69 1.59 1wmjA12 LYS 71 HD3 -0.02 0.10 -0.08 -0.04 1.68 1.64 1wmjA12 LYS 71 HE2 -0.03 0.06 -0.10 -0.04 2.99 2.88 1wmjA12 LYS 71 HE3 -0.05 -0.14 -0.18 -0.04 2.99 2.59 1wmjA12 GLU 72 H -0.07 0.06 -0.86 -0.55 8.60 7.19 1wmjA12 GLU 72 HA -0.09 0.07 0.25 -0.75 4.29 3.76 1wmjA12 GLU 72 HB2 -0.09 0.06 0.04 -0.04 2.09 2.06 1wmjA12 GLU 72 HB3 -0.07 0.01 0.01 -0.04 1.99 1.90 1wmjA12 GLU 72 HG2 -0.16 0.12 -0.03 -0.04 2.34 2.22 1wmjA12 GLU 72 HG3 -0.15 0.02 -0.17 -0.04 2.34 2.01 1wmjA12 VAL 73 H -0.15 0.58 -0.63 -0.55 8.24 7.50 1wmjA12 VAL 73 HA -0.32 0.17 0.60 -0.75 4.13 3.83 1wmjA12 VAL 73 HB -0.05 -0.08 -0.03 -0.04 2.12 1.92 1wmjA12 VAL 73 HG13 -0.16 0.01 -0.15 -0.04 0.97 0.63 1wmjA12 VAL 73 HG23 -0.82 0.02 -0.02 -0.04 0.95 0.09 1wmjA12 ALA 74 H -0.10 0.23 0.11 -0.55 8.40 8.09 1wmjA12 ALA 74 HA -0.66 0.09 0.47 -0.75 4.34 3.48 1wmjA12 ALA 74 HB3 -0.87 -0.02 0.09 -0.04 1.41 0.56 1wmjA12 GLU 75 H -0.18 0.57 -0.30 -0.55 8.60 8.14 1wmjA12 GLU 75 HA -0.12 0.02 0.46 -0.75 4.29 3.90 1wmjA12 GLU 75 HB2 -0.10 0.14 -0.08 -0.04 2.09 2.00 1wmjA12 GLU 75 HB3 -0.08 0.04 0.03 -0.04 1.99 1.94 1wmjA12 GLU 75 HG2 -0.12 -0.10 -0.14 -0.04 2.34 1.93 1wmjA12 GLU 75 HG3 -0.09 -0.08 -0.40 -0.04 2.34 1.73 1wmjA12 LYS 76 H -0.23 0.19 -0.55 -0.55 8.42 7.28 1wmjA12 LYS 76 HA -0.09 0.15 0.61 -0.75 4.32 4.23 1wmjA12 LYS 76 HB2 -0.16 0.00 0.08 -0.04 1.87 1.75 1wmjA12 LYS 76 HB3 -0.24 0.08 0.14 -0.04 1.79 1.72 1wmjA12 LYS 76 HG2 -1.13 0.03 -0.01 -0.04 1.46 0.31 1wmjA12 LYS 76 HG3 -0.53 0.01 -0.21 -0.04 1.46 0.69 1wmjA12 LYS 76 HD2 -0.32 -0.01 0.08 -0.04 1.69 1.39 1wmjA12 LYS 76 HD3 -0.84 -0.06 0.07 -0.04 1.68 0.82 1wmjA12 LYS 76 HE2 -0.15 0.05 -0.06 -0.04 2.99 2.79 1wmjA12 LYS 76 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.86 1wmjA12 TYR 77 H -0.17 0.10 -0.18 -0.55 8.29 7.48 1wmjA12 TYR 77 HA 0.03 0.23 0.67 -0.75 4.56 4.73 1wmjA12 TYR 77 HB2 0.08 -0.10 -0.00 -0.04 3.06 2.99 1wmjA12 TYR 77 HB3 0.11 -0.02 0.01 -0.04 2.98 3.05 1wmjA12 TYR 77 HD2 0.33 -0.00 -0.13 -0.04 7.15 7.31 1wmjA12 TYR 77 HE2 0.18 -0.00 -0.09 -0.04 6.85 6.89 1wmjA12 ASN 78 H -0.04 0.13 -0.32 -0.55 8.53 7.75 1wmjA12 ASN 78 HA -0.05 -0.03 0.31 -0.75 4.76 4.23 1wmjA12 ASN 78 HB2 0.01 0.05 -0.30 -0.04 2.88 2.61 1wmjA12 ASN 78 HB3 0.03 0.22 0.29 -0.04 2.79 3.29 1wmjA12 ASN 78 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.97 1wmjA12 ASN 78 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 1wmjA12 VAL 79 H -0.19 0.27 0.13 -0.55 8.24 7.90 1wmjA12 VAL 79 HA -0.06 0.25 0.77 -0.75 4.13 4.33 1wmjA12 VAL 79 HB -0.19 -0.03 0.07 -0.04 2.12 1.93 1wmjA12 VAL 79 HG13 -1.00 0.08 0.01 -0.04 0.97 0.02 1wmjA12 VAL 79 HG23 -0.39 -0.07 -0.24 -0.04 0.95 0.21 1wmjA12 GLU 80 H -0.14 0.05 -0.01 -0.55 8.60 7.95 1wmjA12 GLU 80 HA -0.06 0.06 0.34 -0.75 4.29 3.88 1wmjA12 GLU 80 HB2 -0.04 -0.02 0.44 -0.04 2.09 2.43 1wmjA12 GLU 80 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 1wmjA12 GLU 80 HG2 -0.04 -0.20 -1.00 -0.04 2.34 1.06 1wmjA12 GLU 80 HG3 -0.02 0.13 -0.27 -0.04 2.34 2.14 1wmjA12 ALA 81 H -0.09 0.44 -0.21 -0.55 8.40 8.00 1wmjA12 ALA 81 HA -0.14 -0.05 0.29 -0.75 4.34 3.68 1wmjA12 ALA 81 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 1wmjA12 MET 82 H -0.12 0.20 0.09 -0.55 8.47 8.09 1wmjA12 MET 82 HA -0.22 0.04 0.42 -0.75 4.52 4.01 1wmjA12 MET 82 HB2 -0.09 0.04 0.19 -0.04 2.15 2.25 1wmjA12 MET 82 HB3 -0.08 0.22 -0.36 -0.04 2.03 1.76 1wmjA12 MET 82 HG2 -0.02 -0.32 -0.62 -0.04 2.63 1.62 1wmjA12 MET 82 HG3 -0.01 0.07 -0.12 -0.04 2.56 2.47 1wmjA12 MET 82 HE3 -0.07 -0.17 -0.04 -0.04 2.10 1.78 1wmjA12 PRO 83 HA -0.10 0.60 0.09 -0.51 4.44 4.53 1wmjA12 PRO 83 HB2 -0.05 -0.23 0.28 -0.04 2.28 2.23 1wmjA12 PRO 83 HB3 -0.05 0.22 0.14 -0.04 2.02 2.28 1wmjA12 PRO 83 HG2 0.00 -0.10 -0.07 -0.04 2.03 1.83 1wmjA12 PRO 83 HG3 -0.02 0.09 -0.10 -0.04 2.03 1.96 1wmjA12 PRO 83 HD2 -0.08 0.16 0.13 -0.04 3.68 3.85 1wmjA12 PRO 83 HD3 -0.15 0.18 0.07 -0.04 3.65 3.72 1wmjA12 THR 84 H 0.01 0.55 -0.93 -0.55 8.28 7.36 1wmjA12 THR 84 HA 0.06 -0.02 0.23 -0.75 4.39 3.91 1wmjA12 THR 84 HB 0.07 0.05 0.08 -0.04 4.32 4.48 1wmjA12 THR 84 HG23 0.22 0.00 -0.14 -0.04 1.22 1.27 1wmjA12 PHE 85 H 0.18 -0.06 0.11 -0.55 8.34 8.02 1wmjA12 PHE 85 HA -0.19 0.34 0.57 -0.75 4.62 4.59 1wmjA12 PHE 85 HB2 0.00 -0.39 0.16 -0.04 3.15 2.88 1wmjA12 PHE 85 HB3 -0.11 0.08 0.14 -0.04 3.06 3.13 1wmjA12 PHE 85 HD2 -0.35 0.06 -0.36 -0.04 7.28 6.59 1wmjA12 PHE 85 HE2 -1.29 0.00 -0.05 -0.04 7.38 6.01 1wmjA12 PHE 85 HZ -0.75 -0.03 -0.01 -0.04 7.32 6.49 1wmjA12 LEU 86 H 0.10 0.43 -0.37 -0.55 8.37 7.98 1wmjA12 LEU 86 HA 0.16 -0.01 0.39 -0.75 4.35 4.14 1wmjA12 LEU 86 HB2 0.41 -0.03 0.08 -0.04 1.64 2.05 1wmjA12 LEU 86 HB3 0.00 -0.06 -0.05 -0.04 1.64 1.49 1wmjA12 LEU 86 HG 0.07 -0.01 -0.07 -0.04 1.64 1.59 1wmjA12 LEU 86 HD13 -0.06 0.06 0.02 -0.04 0.93 0.90 1wmjA12 LEU 86 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.89 1wmjA12 PHE 87 H 0.16 0.53 0.45 -0.55 8.34 8.94 1wmjA12 PHE 87 HA -0.16 0.21 0.98 -0.75 4.62 4.89 1wmjA12 PHE 87 HB2 -0.21 0.02 0.24 -0.04 3.15 3.15 1wmjA12 PHE 87 HB3 -0.29 -0.10 0.12 -0.04 3.06 2.75 1wmjA12 PHE 87 HD2 -0.06 -0.00 -0.05 -0.04 7.28 7.13 1wmjA12 PHE 87 HE2 -0.10 -0.15 -0.18 -0.04 7.38 6.91 1wmjA12 PHE 87 HZ -0.24 -0.12 -0.09 -0.04 7.32 6.83 1wmjA12 ILE 88 H -0.12 0.33 0.04 -0.55 8.25 7.95 1wmjA12 ILE 88 HA -0.14 0.15 0.70 -0.75 4.18 4.13 1wmjA12 ILE 88 HB -0.11 -0.00 0.11 -0.04 1.89 1.85 1wmjA12 ILE 88 HG12 -0.28 -0.14 -0.53 -0.04 1.49 0.50 1wmjA12 ILE 88 HG13 -0.15 0.01 -0.19 -0.04 1.21 0.84 1wmjA12 ILE 88 HG23 -0.03 0.04 -0.21 -0.04 0.93 0.69 1wmjA12 ILE 88 HD13 -0.89 0.07 -0.18 -0.04 0.88 -0.15 1wmjA12 LYS 89 H -0.11 0.09 -0.04 -0.55 8.42 7.81 1wmjA12 LYS 89 HA -0.06 0.11 0.61 -0.75 4.32 4.23 1wmjA12 LYS 89 HB2 -0.15 -0.01 0.10 -0.04 1.87 1.76 1wmjA12 LYS 89 HB3 -0.13 0.00 0.12 -0.04 1.79 1.74 1wmjA12 LYS 89 HG2 -0.04 0.06 -0.32 -0.04 1.46 1.12 1wmjA12 LYS 89 HG3 -0.04 0.08 -0.01 -0.04 1.46 1.46 1wmjA12 LYS 89 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.53 1wmjA12 LYS 89 HD3 -0.02 0.08 -0.03 -0.04 1.68 1.67 1wmjA12 LYS 89 HE2 -0.06 -0.04 0.06 -0.04 2.99 2.91 1wmjA12 LYS 89 HE3 -0.14 -0.06 0.03 -0.04 2.99 2.79 1wmjA12 ASP 90 H -0.04 0.31 0.09 -0.55 8.40 8.22 1wmjA12 ASP 90 HA -0.02 0.12 0.30 -0.75 4.63 4.28 1wmjA12 ASP 90 HB2 -0.02 -0.05 -0.41 -0.04 2.71 2.19 1wmjA12 ASP 90 HB3 -0.02 0.07 0.17 -0.04 2.70 2.88 1wmjA12 GLY 91 H -0.03 -0.01 -1.00 -0.55 8.43 6.84 1wmjA12 GLY 91 HA2 -0.01 0.03 0.19 -0.51 4.01 3.70 1wmjA12 GLY 91 HA3 0.00 0.20 0.76 -0.51 4.01 4.46 1wmjA12 ALA 92 H -0.03 -0.11 -0.37 -0.55 8.40 7.34 1wmjA12 ALA 92 HA 0.07 0.19 0.67 -0.75 4.34 4.51 1wmjA12 ALA 92 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 1wmjA12 GLU 93 H -0.04 0.25 0.02 -0.55 8.60 8.28 1wmjA12 GLU 93 HA -0.14 0.23 0.71 -0.75 4.29 4.34 1wmjA12 GLU 93 HB2 0.01 0.18 -0.27 -0.04 2.09 1.96 1wmjA12 GLU 93 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 1wmjA12 GLU 93 HG2 -0.02 -0.08 -0.07 -0.04 2.34 2.13 1wmjA12 GLU 93 HG3 -0.14 0.05 0.19 -0.04 2.34 2.39 1wmjA12 ALA 94 H -0.12 0.25 0.05 -0.55 8.40 8.04 1wmjA12 ALA 94 HA -0.14 0.24 0.79 -0.75 4.34 4.47 1wmjA12 ALA 94 HB3 -0.51 -0.04 0.05 -0.04 1.41 0.87 1wmjA12 ASP 95 H -0.06 0.14 0.23 -0.55 8.40 8.16 1wmjA12 ASP 95 HA 0.00 0.08 0.28 -0.75 4.63 4.24 1wmjA12 ASP 95 HB2 -0.06 -0.02 -0.40 -0.04 2.71 2.19 1wmjA12 ASP 95 HB3 0.00 0.03 0.15 -0.04 2.70 2.84 1wmjA12 LYS 96 H 0.07 0.21 0.14 -0.55 8.42 8.29 1wmjA12 LYS 96 HA 0.38 0.22 0.66 -0.75 4.32 4.83 1wmjA12 LYS 96 HB2 0.11 0.10 -0.04 -0.04 1.87 2.00 1wmjA12 LYS 96 HB3 0.16 -0.19 -0.05 -0.04 1.79 1.67 1wmjA12 LYS 96 HG2 0.11 0.05 -0.10 -0.04 1.46 1.48 1wmjA12 LYS 96 HG3 0.10 -0.06 -0.52 -0.04 1.46 0.94 1wmjA12 LYS 96 HD2 0.05 0.02 -0.06 -0.04 1.69 1.66 1wmjA12 LYS 96 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1wmjA12 LYS 96 HE2 0.05 -0.06 -0.00 -0.04 2.99 2.94 1wmjA12 LYS 96 HE3 0.06 0.17 -0.01 -0.04 2.99 3.16 1wmjA12 VAL 97 H 0.22 -0.05 -0.14 -0.55 8.24 7.72 1wmjA12 VAL 97 HA 0.12 0.20 0.56 -0.75 4.13 4.25 1wmjA12 VAL 97 HB 0.39 -0.09 0.06 -0.04 2.12 2.45 1wmjA12 VAL 97 HG13 0.16 0.05 -0.17 -0.04 0.97 0.97 1wmjA12 VAL 97 HG23 0.10 0.05 -0.09 -0.04 0.95 0.96 1wmjA12 VAL 98 H 0.31 0.24 0.17 -0.55 8.24 8.41 1wmjA12 VAL 98 HA 0.08 0.06 0.26 -0.75 4.13 3.78 1wmjA12 VAL 98 HB 0.12 0.05 -0.36 -0.04 2.12 1.88 1wmjA12 VAL 98 HG13 0.12 -0.03 -0.21 -0.04 0.97 0.80 1wmjA12 VAL 98 HG23 0.06 -0.02 0.06 -0.04 0.95 1.01 1wmjA12 GLY 99 H 0.01 0.39 0.14 -0.55 8.43 8.42 1wmjA12 GLY 99 HA2 0.19 0.13 0.75 -0.51 4.01 4.57 1wmjA12 GLY 99 HA3 -0.01 0.11 0.49 -0.51 4.01 4.08 1wmjA12 ALA 100 H 0.26 0.17 -0.55 -0.55 8.40 7.74 1wmjA12 ALA 100 HA 0.23 0.10 0.63 -0.75 4.34 4.55 1wmjA12 ALA 100 HB3 0.11 0.01 -0.00 -0.04 1.41 1.48 1wmjA12 ARG 101 H 0.29 0.17 0.06 -0.55 8.46 8.43 1wmjA12 ARG 101 HA 0.16 0.27 0.99 -0.75 4.34 5.01 1wmjA12 ARG 101 HB2 0.15 0.05 0.08 -0.04 1.90 2.15 1wmjA12 ARG 101 HB3 0.13 -0.26 0.10 -0.04 1.80 1.72 1wmjA12 ARG 101 HG2 0.08 0.08 -0.03 -0.04 1.67 1.76 1wmjA12 ARG 101 HG3 0.09 0.07 0.06 -0.04 1.67 1.85 1wmjA12 ARG 101 HD2 0.11 0.00 -0.84 -0.04 3.22 2.46 1wmjA12 ARG 101 HD3 0.10 -0.01 -0.18 -0.04 3.22 3.09 1wmjA12 LYS 102 H 0.19 0.33 0.10 -0.55 8.42 8.49 1wmjA12 LYS 102 HA 0.19 0.11 0.63 -0.75 4.32 4.50 1wmjA12 LYS 102 HB2 0.17 -0.00 0.07 -0.04 1.87 2.06 1wmjA12 LYS 102 HB3 0.13 0.10 0.04 -0.04 1.79 2.02 1wmjA12 LYS 102 HG2 0.03 -0.05 0.09 -0.04 1.46 1.49 1wmjA12 LYS 102 HG3 -0.11 0.06 0.02 -0.04 1.46 1.39 1wmjA12 LYS 102 HD2 0.11 0.01 0.12 -0.04 1.69 1.89 1wmjA12 LYS 102 HD3 0.17 0.00 0.09 -0.04 1.68 1.90 1wmjA12 LYS 102 HE2 -0.03 0.03 0.01 -0.04 2.99 2.97 1wmjA12 LYS 102 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 1wmjA12 ASP 103 H 0.13 -0.09 -0.45 -0.55 8.40 7.45 1wmjA12 ASP 103 HA 0.09 0.30 0.87 -0.75 4.63 5.14 1wmjA12 ASP 103 HB2 0.08 0.08 -0.04 -0.04 2.71 2.78 1wmjA12 ASP 103 HB3 0.08 -0.05 0.00 -0.04 2.70 2.69 1wmjA12 ASP 104 H 0.11 -0.06 -0.11 -0.55 8.40 7.79 1wmjA12 ASP 104 HA 0.03 0.30 0.87 -0.75 4.63 5.08 1wmjA12 ASP 104 HB2 0.08 -0.09 0.04 -0.04 2.71 2.70 1wmjA12 ASP 104 HB3 0.09 0.01 -0.03 -0.04 2.70 2.73 1wmjA12 LEU 105 H 0.13 0.13 0.04 -0.55 8.37 8.12 1wmjA12 LEU 105 HA 0.02 0.15 0.59 -0.75 4.35 4.34 1wmjA12 LEU 105 HB2 0.11 0.10 0.21 -0.04 1.64 2.03 1wmjA12 LEU 105 HB3 0.24 -0.06 0.25 -0.04 1.64 2.02 1wmjA12 LEU 105 HG 0.13 0.04 -0.24 -0.04 1.64 1.53 1wmjA12 LEU 105 HD13 -0.94 0.01 -0.02 -0.04 0.93 -0.06 1wmjA12 LEU 105 HD23 0.27 0.01 -0.05 -0.04 0.89 1.09 1wmjA12 GLN 106 H 0.23 0.19 -0.01 -0.55 8.47 8.34 1wmjA12 GLN 106 HA -0.14 0.08 0.26 -0.75 4.36 3.81 1wmjA12 GLN 106 HB2 -0.06 0.09 0.03 -0.04 2.15 2.16 1wmjA12 GLN 106 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 1wmjA12 GLN 106 HG2 0.05 0.08 -0.29 -0.04 2.40 2.20 1wmjA12 GLN 106 HG3 0.12 0.11 -0.02 -0.04 2.39 2.57 1wmjA12 GLN 106 HE21 0.39 0.10 0.03 -0.04 6.97 7.44 1wmjA12 GLN 106 HE22 0.20 -0.37 -0.41 -0.04 7.69 7.07 1wmjA12 ASN 107 H -0.00 -0.11 -1.36 -0.55 8.53 6.51 1wmjA12 ASN 107 HA -0.06 0.12 0.46 -0.75 4.76 4.53 1wmjA12 ASN 107 HB2 -0.01 0.12 -0.01 -0.04 2.88 2.94 1wmjA12 ASN 107 HB3 -0.02 -0.07 -0.14 -0.04 2.79 2.52 1wmjA12 ASN 107 HD21 -0.06 0.05 -0.00 -0.04 7.03 6.98 1wmjA12 ASN 107 HD22 -0.07 -0.08 -0.05 -0.04 7.74 7.50 1wmjA12 THR 108 H -0.13 0.50 -0.05 -0.55 8.28 8.05 1wmjA12 THR 108 HA -0.45 0.10 0.60 -0.75 4.39 3.89 1wmjA12 THR 108 HB -0.17 0.03 0.25 -0.04 4.32 4.39 1wmjA12 THR 108 HG23 -1.24 -0.01 -0.20 -0.04 1.22 -0.26 1wmjA12 ILE 109 H -0.22 0.57 -0.02 -0.55 8.25 8.03 1wmjA12 ILE 109 HA -0.17 0.05 0.34 -0.75 4.18 3.65 1wmjA12 ILE 109 HB -0.56 0.03 -0.06 -0.04 1.89 1.26 1wmjA12 ILE 109 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.37 1wmjA12 ILE 109 HG13 -0.06 -0.00 -0.08 -0.04 1.21 1.03 1wmjA12 ILE 109 HG23 -1.65 0.03 -0.19 -0.04 0.93 -0.92 1wmjA12 ILE 109 HD13 -0.09 -0.03 -0.17 -0.04 0.88 0.55 1wmjA12 VAL 110 H -0.27 0.26 -0.71 -0.55 8.24 6.97 1wmjA12 VAL 110 HA 0.06 0.14 0.55 -0.75 4.13 4.13 1wmjA12 VAL 110 HB 0.03 -0.04 0.02 -0.04 2.12 2.09 1wmjA12 VAL 110 HG13 0.12 -0.01 0.02 -0.04 0.97 1.07 1wmjA12 VAL 110 HG23 -0.09 -0.05 0.09 -0.04 0.95 0.85 1wmjA12 LYS 111 H -0.31 0.30 -0.30 -0.55 8.42 7.55 1wmjA12 LYS 111 HA -0.13 0.04 0.49 -0.75 4.32 3.97 1wmjA12 LYS 111 HB2 -0.21 0.01 0.05 -0.04 1.87 1.68 1wmjA12 LYS 111 HB3 -0.32 0.11 0.18 -0.04 1.79 1.72 1wmjA12 LYS 111 HG2 -1.54 0.11 -0.08 -0.04 1.46 -0.09 1wmjA12 LYS 111 HG3 -0.44 -0.00 -0.20 -0.04 1.46 0.77 1wmjA12 LYS 111 HD2 -0.45 -0.00 0.07 -0.04 1.69 1.27 1wmjA12 LYS 111 HD3 -1.02 -0.03 0.02 -0.04 1.68 0.60 1wmjA12 LYS 111 HE2 -0.13 0.03 -0.04 -0.04 2.99 2.81 1wmjA12 LYS 111 HE3 -0.16 -0.04 -0.02 -0.04 2.99 2.73 1wmjA12 HIS 112 H -0.36 0.27 -0.17 -0.55 8.41 7.60 1wmjA12 HIS 112 HA -0.09 0.22 0.80 -0.75 4.63 4.81 1wmjA12 HIS 112 HB2 -0.15 -0.03 0.05 -0.04 3.26 3.09 1wmjA12 HIS 112 HB3 -0.08 -0.07 0.01 -0.04 3.20 3.03 1wmjA12 HIS 112 HD2 -0.14 0.13 -0.22 -0.04 6.97 6.69 1wmjA12 HIS 112 HE1 -0.59 -0.01 -0.16 -0.04 7.75 6.94 1wmjA12 VAL 113 H -0.07 0.26 0.06 -0.55 8.24 7.95 1wmjA12 VAL 113 HA 0.06 0.21 0.77 -0.75 4.13 4.42 1wmjA12 VAL 113 HB -0.04 0.10 0.00 -0.04 2.12 2.14 1wmjA12 VAL 113 HG13 0.24 0.04 -0.30 -0.04 0.97 0.92 1wmjA12 VAL 113 HG23 -0.10 -0.06 -0.08 -0.04 0.95 0.67 1wmjA12 GLY 114 H 0.00 0.05 0.08 -0.55 8.43 8.01 1wmjA12 GLY 114 HA2 0.21 0.12 0.51 -0.51 4.01 4.34 1wmjA12 GLY 114 HA3 0.15 -0.12 0.47 -0.51 4.01 4.00 1wmjA12 ALA 115 H 0.02 -0.03 -0.78 -0.55 8.40 7.07 1wmjA12 ALA 115 HA 0.01 0.07 0.14 -0.75 4.34 3.81 1wmjA12 ALA 115 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 1wmjA12 THR 116 H -0.01 0.06 -0.40 -0.55 8.28 7.38 1wmjA12 THR 116 HA -0.01 0.07 0.59 -0.75 4.39 4.29 1wmjA12 THR 116 HB -0.00 -0.04 0.01 -0.04 4.32 4.24 1wmjA12 THR 116 HG23 0.00 0.03 -0.03 -0.04 1.22 1.19 1wmjA12 ALA 117 H -0.02 0.21 -0.15 -0.55 8.40 7.90 1wmjA12 ALA 117 HA -0.06 -0.10 0.04 -0.75 4.34 3.48 1wmjA12 ALA 117 HB3 -0.07 0.03 -0.18 -0.04 1.41 1.15 1wmjA12 ALA 118 H -0.04 0.15 -0.04 -0.55 8.40 7.92 1wmjA12 ALA 118 HA -0.01 0.23 0.90 -0.75 4.34 4.70 1wmjA12 ALA 118 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1wmjA12 SER 119 H -0.02 0.24 -0.03 -0.55 8.46 8.11 1wmjA12 SER 119 HA -0.02 0.03 0.34 -0.75 4.49 4.09 1wmjA12 SER 119 HB2 -0.01 0.01 -0.26 -0.04 3.95 3.66 1wmjA12 SER 119 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.95 1wmjA12 ALA 120 H -0.03 0.17 0.00 -0.55 8.40 8.00 1wmjA12 ALA 120 HA -0.03 0.20 0.94 -0.75 4.34 4.70 1wmjA12 ALA 120 HB3 -0.06 -0.00 -0.07 -0.04 1.41 1.24 1wmjA12 SER 121 H -0.02 0.16 0.13 -0.55 8.46 8.18 1wmjA12 SER 121 HA -0.01 0.02 0.31 -0.75 4.49 4.05 1wmjA12 SER 121 HB2 -0.02 0.08 -0.46 -0.04 3.95 3.50 1wmjA12 SER 121 HB3 -0.01 0.02 0.27 -0.04 3.93 4.17 1wmjA12 ALA 122 H -0.01 0.07 -0.35 -0.55 8.40 7.57 1wmjA12 ALA 122 HA -0.00 0.22 0.33 -0.75 4.34 4.13 1wmjA12 ALA 122 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.30