============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 6 0.840 3.391 -4.769 9.765 -99.200 -91.000 HIS 8 0.900 3.036 3.507 3.699 -99.200 -91.000 PHE 9 1.000 -2.161 -1.814 11.159 -99.200 -91.000 HIS 13 0.900 -4.293 3.154 12.938 -99.200 -91.000 TYR 14 0.840 3.906 -1.044 17.538 -99.200 -91.000 TYR 25 0.840 0.624 8.794 23.791 -99.200 -91.000 PHE 45 1.000 -1.188 7.477 17.826 -99.200 -91.000 HIS 47 0.900 -0.168 2.397 23.542 -99.200 -91.000 HIS 65 0.900 -14.711 -9.821 14.375 -99.200 -91.000 PHE 76 1.000 -1.621 -6.714 20.706 -99.200 -91.000 HIS 84 0.900 -13.564 17.765 23.815 -99.200 -91.000 TRP 89 1.040 -9.301 23.444 8.217 -99.200 -91.000 TRP6 89 1.020 -8.217 22.250 6.515 -99.200 -91.000 TYR 94 0.840 -5.488 14.846 17.608 -99.200 -91.000 PHE 100 1.000 -4.313 -4.761 28.394 -99.200 -91.000 HIS 114 0.900 -5.681 -2.407 4.697 -99.200 -91.000 PHE 120 1.000 -9.208 -0.148 17.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awzA29 GLN 1 HA -0.03 -0.07 0.21 -0.75 4.36 3.72 1awzA29 GLN 1 HB2 -0.03 0.04 0.09 -0.04 2.15 2.22 1awzA29 GLN 1 HB3 -0.07 -0.25 -0.05 -0.04 2.02 1.60 1awzA29 GLN 1 HG2 -0.04 0.01 0.00 -0.04 2.40 2.33 1awzA29 GLN 1 HG3 -0.01 0.05 0.03 -0.04 2.39 2.42 1awzA29 GLN 1 HE21 -0.26 -0.13 -0.25 -0.04 6.97 6.29 1awzA29 GLN 1 HE22 -0.10 0.08 -0.11 -0.04 7.69 7.52 1awzA29 ASP 2 H -0.03 0.22 -0.03 -0.55 8.40 8.02 1awzA29 ASP 2 HA -0.03 0.12 0.81 -0.75 4.63 4.77 1awzA29 ASP 2 HB2 -0.02 0.00 0.15 -0.04 2.71 2.80 1awzA29 ASP 2 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 1awzA29 ASN 3 H -0.03 0.17 0.11 -0.55 8.53 8.24 1awzA29 ASN 3 HA -0.01 0.01 0.34 -0.75 4.76 4.35 1awzA29 ASN 3 HB2 -0.06 0.05 -0.12 -0.04 2.88 2.71 1awzA29 ASN 3 HB3 -0.03 0.12 0.27 -0.04 2.79 3.11 1awzA29 ASN 3 HD21 -0.18 0.04 0.05 -0.04 7.03 6.90 1awzA29 ASN 3 HD22 0.08 -0.08 0.21 -0.04 7.74 7.91 1awzA29 SER 4 H -0.05 -0.02 -0.25 -0.55 8.46 7.59 1awzA29 SER 4 HA -0.09 0.23 0.80 -0.75 4.49 4.69 1awzA29 SER 4 HB2 -0.08 0.06 -0.00 -0.04 3.95 3.90 1awzA29 SER 4 HB3 -0.15 -0.03 -0.00 -0.04 3.93 3.71 1awzA29 ARG 5 H -0.08 -0.08 -0.00 -0.55 8.46 7.75 1awzA29 ARG 5 HA -0.12 0.15 0.45 -0.75 4.34 4.06 1awzA29 ARG 5 HB2 -0.06 -0.10 0.12 -0.04 1.90 1.82 1awzA29 ARG 5 HB3 -0.16 0.14 0.04 -0.04 1.80 1.78 1awzA29 ARG 5 HG2 -0.04 0.06 0.03 -0.04 1.67 1.69 1awzA29 ARG 5 HG3 -0.07 -0.15 -0.01 -0.04 1.67 1.41 1awzA29 ARG 5 HD2 -0.02 0.12 0.03 -0.04 3.22 3.32 1awzA29 ARG 5 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.12 1awzA29 TYR 6 H 0.15 -0.02 -0.13 -0.55 8.29 7.73 1awzA29 TYR 6 HA 0.11 0.15 0.36 -0.75 4.56 4.43 1awzA29 TYR 6 HB2 -0.01 0.08 0.10 -0.04 3.06 3.19 1awzA29 TYR 6 HB3 -0.01 -0.00 -0.00 -0.04 2.98 2.92 1awzA29 TYR 6 HD2 0.03 0.15 -0.11 -0.04 7.15 7.18 1awzA29 TYR 6 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 1awzA29 THR 7 H 0.22 0.28 -0.28 -0.55 8.28 7.95 1awzA29 THR 7 HA -0.07 0.05 0.30 -0.75 4.39 3.92 1awzA29 THR 7 HB 0.09 0.01 0.11 -0.04 4.32 4.49 1awzA29 THR 7 HG23 0.20 0.04 0.06 -0.04 1.22 1.48 1awzA29 HIS 8 H 0.12 0.34 -0.48 -0.55 8.41 7.84 1awzA29 HIS 8 HA 0.02 0.13 0.80 -0.75 4.63 4.83 1awzA29 HIS 8 HB2 0.06 0.08 0.16 -0.04 3.26 3.52 1awzA29 HIS 8 HB3 0.05 -0.02 0.07 -0.04 3.20 3.26 1awzA29 HIS 8 HD2 0.03 -0.10 -0.27 -0.04 6.97 6.58 1awzA29 HIS 8 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 1awzA29 PHE 9 H 0.22 0.47 -0.04 -0.55 8.34 8.44 1awzA29 PHE 9 HA 0.11 0.01 0.54 -0.75 4.62 4.52 1awzA29 PHE 9 HB2 -0.03 0.04 0.07 -0.04 3.15 3.19 1awzA29 PHE 9 HB3 -0.12 0.21 0.15 -0.04 3.06 3.26 1awzA29 PHE 9 HD2 -0.24 0.02 -0.14 -0.04 7.28 6.88 1awzA29 PHE 9 HE2 -0.23 -0.04 -0.18 -0.04 7.38 6.89 1awzA29 PHE 9 HZ -0.13 -0.02 -0.12 -0.04 7.32 7.00 1awzA29 LEU 10 H -0.12 0.35 -0.29 -0.55 8.37 7.76 1awzA29 LEU 10 HA -0.45 -0.01 0.40 -0.75 4.35 3.53 1awzA29 LEU 10 HB2 -0.52 0.09 -0.03 -0.04 1.64 1.14 1awzA29 LEU 10 HB3 -0.15 0.15 -0.06 -0.04 1.64 1.54 1awzA29 LEU 10 HG -0.28 -0.04 0.07 -0.04 1.64 1.34 1awzA29 LEU 10 HD13 -0.65 -0.02 -0.09 -0.04 0.93 0.13 1awzA29 LEU 10 HD23 -0.18 0.00 -0.07 -0.04 0.89 0.60 1awzA29 THR 11 H -0.01 0.18 -0.47 -0.55 8.28 7.43 1awzA29 THR 11 HA 0.00 0.06 0.63 -0.75 4.39 4.33 1awzA29 THR 11 HB -0.03 0.05 0.21 -0.04 4.32 4.51 1awzA29 THR 11 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1awzA29 GLN 12 H -0.05 0.37 -0.03 -0.55 8.47 8.21 1awzA29 GLN 12 HA -0.17 0.05 0.38 -0.75 4.36 3.87 1awzA29 GLN 12 HB2 -0.15 0.01 0.16 -0.04 2.15 2.13 1awzA29 GLN 12 HB3 -0.81 -0.05 -0.08 -0.04 2.02 1.05 1awzA29 GLN 12 HG2 -0.09 -0.05 0.04 -0.04 2.40 2.26 1awzA29 GLN 12 HG3 -0.18 0.00 0.02 -0.04 2.39 2.20 1awzA29 GLN 12 HE21 -0.01 -0.07 0.05 -0.04 6.97 6.90 1awzA29 GLN 12 HE22 0.06 -0.09 -0.01 -0.04 7.69 7.61 1awzA29 HIS 13 H -0.14 0.49 -0.09 -0.55 8.41 8.13 1awzA29 HIS 13 HA -0.46 0.21 0.38 -0.75 4.63 4.01 1awzA29 HIS 13 HB2 -0.57 0.10 0.05 -0.04 3.26 2.81 1awzA29 HIS 13 HB3 -0.34 -0.04 0.12 -0.04 3.20 2.89 1awzA29 HIS 13 HD2 0.08 0.08 0.13 -0.04 6.97 7.21 1awzA29 HIS 13 HE1 -0.13 -0.04 0.01 -0.04 7.75 7.54 1awzA29 TYR 14 H -0.03 0.36 -0.12 -0.55 8.29 7.95 1awzA29 TYR 14 HA -0.11 0.03 0.87 -0.75 4.56 4.60 1awzA29 TYR 14 HB2 -0.27 -0.11 0.05 -0.04 3.06 2.69 1awzA29 TYR 14 HB3 -0.10 0.16 0.09 -0.04 2.98 3.09 1awzA29 TYR 14 HD2 -0.10 0.02 -0.14 -0.04 7.15 6.89 1awzA29 TYR 14 HE2 0.01 -0.05 -0.18 -0.04 6.85 6.60 1awzA29 ASP 15 H -0.40 0.71 0.03 -0.55 8.40 8.19 1awzA29 ASP 15 HA 0.04 0.02 0.29 -0.75 4.63 4.21 1awzA29 ASP 15 HB2 0.10 0.16 -0.03 -0.04 2.71 2.89 1awzA29 ASP 15 HB3 0.20 -0.06 -0.04 -0.04 2.70 2.76 1awzA29 ALA 16 H -0.03 0.14 0.02 -0.55 8.40 7.98 1awzA29 ALA 16 HA -0.39 -0.06 0.29 -0.75 4.34 3.43 1awzA29 ALA 16 HB3 0.14 0.01 0.10 -0.04 1.41 1.62 1awzA29 LYS 17 H -0.06 0.27 -0.01 -0.55 8.42 8.07 1awzA29 LYS 17 HA -0.20 0.11 0.38 -0.75 4.32 3.86 1awzA29 LYS 17 HB2 -0.08 -0.07 0.01 -0.04 1.87 1.69 1awzA29 LYS 17 HB3 -0.15 0.12 0.06 -0.04 1.79 1.77 1awzA29 LYS 17 HG2 -0.00 -0.03 -0.17 -0.04 1.46 1.21 1awzA29 LYS 17 HG3 -0.03 -0.05 0.00 -0.04 1.46 1.34 1awzA29 LYS 17 HD2 -0.05 -0.02 0.06 -0.04 1.69 1.64 1awzA29 LYS 17 HD3 -0.00 0.09 0.23 -0.04 1.68 1.95 1awzA29 LYS 17 HE2 0.06 0.03 0.05 -0.04 2.99 3.10 1awzA29 LYS 17 HE3 0.02 -0.05 0.01 -0.04 2.99 2.94 1awzA29 PRO 18 HA -0.54 0.11 0.41 -0.51 4.44 3.91 1awzA29 PRO 18 HB2 -1.06 0.18 -0.13 -0.04 2.28 1.22 1awzA29 PRO 18 HB3 -1.06 0.04 -0.03 -0.04 2.02 0.94 1awzA29 PRO 18 HG2 -0.45 0.01 -0.21 -0.04 2.03 1.35 1awzA29 PRO 18 HG3 -0.67 0.02 -0.13 -0.04 2.03 1.20 1awzA29 PRO 18 HD2 -0.49 0.08 0.14 -0.04 3.68 3.37 1awzA29 PRO 18 HD3 -1.70 0.22 -0.06 -0.04 3.65 2.07 1awzA29 GLN 19 H -0.62 0.08 0.15 -0.55 8.47 7.53 1awzA29 GLN 19 HA -0.13 0.15 0.61 -0.75 4.36 4.23 1awzA29 GLN 19 HB2 0.04 -0.17 0.23 -0.04 2.15 2.20 1awzA29 GLN 19 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1awzA29 GLN 19 HG2 -0.01 0.05 0.03 -0.04 2.40 2.42 1awzA29 GLN 19 HG3 0.07 0.02 0.08 -0.04 2.39 2.52 1awzA29 GLN 19 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1awzA29 GLN 19 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 1awzA29 GLY 20 H -0.18 0.09 0.17 -0.55 8.43 7.96 1awzA29 GLY 20 HA2 -0.15 0.29 0.43 -0.51 4.01 4.07 1awzA29 GLY 20 HA3 -0.07 -0.03 0.31 -0.51 4.01 3.71 1awzA29 ARG 21 H -0.06 0.23 -0.02 -0.55 8.46 8.05 1awzA29 ARG 21 HA -0.02 0.19 0.93 -0.75 4.34 4.69 1awzA29 ARG 21 HB2 -0.02 0.01 0.17 -0.04 1.90 2.02 1awzA29 ARG 21 HB3 0.04 -0.00 0.12 -0.04 1.80 1.92 1awzA29 ARG 21 HG2 -0.12 0.06 -0.10 -0.04 1.67 1.47 1awzA29 ARG 21 HG3 -0.17 -0.02 -0.29 -0.04 1.67 1.16 1awzA29 ARG 21 HD2 0.07 0.00 0.02 -0.04 3.22 3.27 1awzA29 ARG 21 HD3 0.02 0.05 -0.08 -0.04 3.22 3.16 1awzA29 ASP 22 H 0.15 0.25 -0.08 -0.55 8.40 8.16 1awzA29 ASP 22 HA 0.07 0.28 0.75 -0.75 4.63 4.98 1awzA29 ASP 22 HB2 0.04 -0.06 0.18 -0.04 2.71 2.83 1awzA29 ASP 22 HB3 0.03 0.20 -0.06 -0.04 2.70 2.83 1awzA29 ASP 23 H 0.05 0.28 0.22 -0.55 8.40 8.41 1awzA29 ASP 23 HA 0.07 0.12 0.42 -0.75 4.63 4.49 1awzA29 ASP 23 HB2 0.03 0.26 0.23 -0.04 2.71 3.19 1awzA29 ASP 23 HB3 0.03 -0.02 0.25 -0.04 2.70 2.91 1awzA29 ARG 24 H 0.05 0.04 -0.21 -0.55 8.46 7.79 1awzA29 ARG 24 HA 0.02 0.21 0.67 -0.75 4.34 4.49 1awzA29 ARG 24 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.85 1awzA29 ARG 24 HB3 0.02 0.08 0.06 -0.04 1.80 1.92 1awzA29 ARG 24 HG2 0.01 0.08 -0.01 -0.04 1.67 1.71 1awzA29 ARG 24 HG3 0.02 -0.10 0.02 -0.04 1.67 1.57 1awzA29 ARG 24 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1awzA29 ARG 24 HD3 0.01 0.05 -0.00 -0.04 3.22 3.23 1awzA29 TYR 25 H 0.13 0.15 -0.28 -0.55 8.29 7.74 1awzA29 TYR 25 HA -0.06 0.15 0.67 -0.75 4.56 4.57 1awzA29 TYR 25 HB2 -0.06 -0.20 0.15 -0.04 3.06 2.91 1awzA29 TYR 25 HB3 -0.04 -0.05 0.13 -0.04 2.98 2.98 1awzA29 TYR 25 HD2 -0.07 -0.03 0.07 -0.04 7.15 7.07 1awzA29 TYR 25 HE2 -0.08 0.07 -0.01 -0.04 6.85 6.79 1awzA29 CYS 26 H -0.02 0.29 -0.06 -0.55 8.50 8.16 1awzA29 CYS 26 HA -0.62 0.11 0.37 -0.75 4.58 3.69 1awzA29 CYS 26 HB2 0.04 0.09 -0.09 -0.04 2.97 2.97 1awzA29 CYS 26 HB3 0.00 0.05 -0.22 -0.04 2.97 2.75 1awzA29 GLU 27 H -0.03 0.28 -0.29 -0.55 8.60 8.01 1awzA29 GLU 27 HA 0.13 0.09 0.56 -0.75 4.29 4.33 1awzA29 GLU 27 HB2 0.01 -0.02 0.21 -0.04 2.09 2.25 1awzA29 GLU 27 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1awzA29 GLU 27 HG2 0.11 0.10 0.23 -0.04 2.34 2.74 1awzA29 GLU 27 HG3 0.04 -0.04 0.10 -0.04 2.34 2.39 1awzA29 SER 28 H -0.10 0.32 -0.34 -0.55 8.46 7.80 1awzA29 SER 28 HA -0.06 0.06 0.44 -0.75 4.49 4.19 1awzA29 SER 28 HB2 -0.07 0.05 0.20 -0.04 3.95 4.08 1awzA29 SER 28 HB3 -0.05 -0.03 0.04 -0.04 3.93 3.85 1awzA29 ILE 29 H -0.40 0.40 -0.23 -0.55 8.25 7.47 1awzA29 ILE 29 HA -0.25 0.09 0.63 -0.75 4.18 3.89 1awzA29 ILE 29 HB -0.61 -0.03 0.09 -0.04 1.89 1.30 1awzA29 ILE 29 HG12 -0.87 0.08 -0.10 -0.04 1.49 0.56 1awzA29 ILE 29 HG13 -0.32 -0.07 0.12 -0.04 1.21 0.90 1awzA29 ILE 29 HG23 -1.22 0.02 0.03 -0.04 0.93 -0.28 1awzA29 ILE 29 HD13 -0.48 0.01 -0.01 -0.04 0.88 0.36 1awzA29 MET 30 H -0.31 0.42 -0.16 -0.55 8.47 7.87 1awzA29 MET 30 HA -0.14 0.09 0.44 -0.75 4.52 4.15 1awzA29 MET 30 HB2 -0.32 0.11 0.14 -0.04 2.15 2.04 1awzA29 MET 30 HB3 -0.28 -0.07 -0.08 -0.04 2.03 1.56 1awzA29 MET 30 HG2 -0.38 -0.03 0.01 -0.04 2.63 2.19 1awzA29 MET 30 HG3 -1.63 -0.00 -0.05 -0.04 2.56 0.84 1awzA29 MET 30 HE3 -0.31 -0.01 -0.09 -0.04 2.10 1.64 1awzA29 ARG 31 H -0.08 0.39 -0.24 -0.55 8.46 7.97 1awzA29 ARG 31 HA 0.01 0.03 0.62 -0.75 4.34 4.24 1awzA29 ARG 31 HB2 0.00 0.19 0.15 -0.04 1.90 2.20 1awzA29 ARG 31 HB3 -0.02 0.05 -0.04 -0.04 1.80 1.74 1awzA29 ARG 31 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 1awzA29 ARG 31 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1awzA29 ARG 31 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 1awzA29 ARG 31 HD3 0.04 -0.00 0.03 -0.04 3.22 3.24 1awzA29 ARG 32 H -0.08 0.24 -0.32 -0.55 8.46 7.75 1awzA29 ARG 32 HA -0.03 0.03 0.38 -0.75 4.34 3.97 1awzA29 ARG 32 HB2 -0.06 0.12 0.19 -0.04 1.90 2.11 1awzA29 ARG 32 HB3 -0.09 -0.01 0.23 -0.04 1.80 1.90 1awzA29 ARG 32 HG2 -0.03 0.02 -0.18 -0.04 1.67 1.44 1awzA29 ARG 32 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 1awzA29 ARG 32 HD2 -0.05 0.01 0.01 -0.04 3.22 3.14 1awzA29 ARG 32 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10 1awzA29 ARG 33 H -0.07 0.45 0.03 -0.55 8.46 8.33 1awzA29 ARG 33 HA -0.02 0.12 0.57 -0.75 4.34 4.25 1awzA29 ARG 33 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.91 1awzA29 ARG 33 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.75 1awzA29 ARG 33 HG2 -0.02 0.17 0.07 -0.04 1.67 1.85 1awzA29 ARG 33 HG3 0.00 -0.05 -0.27 -0.04 1.67 1.32 1awzA29 ARG 33 HD2 0.19 0.01 -0.04 -0.04 3.22 3.33 1awzA29 ARG 33 HD3 0.04 0.01 -0.08 -0.04 3.22 3.14 1awzA29 GLY 34 H -0.03 0.09 -0.47 -0.55 8.43 7.47 1awzA29 GLY 34 HA2 0.00 0.01 0.29 -0.51 4.01 3.79 1awzA29 GLY 34 HA3 -0.00 0.13 0.30 -0.51 4.01 3.93 1awzA29 LEU 35 H -0.02 0.46 0.21 -0.55 8.37 8.48 1awzA29 LEU 35 HA -0.01 0.25 0.80 -0.75 4.35 4.64 1awzA29 LEU 35 HB2 -0.06 -0.02 0.00 -0.04 1.64 1.53 1awzA29 LEU 35 HB3 -0.05 -0.03 0.16 -0.04 1.64 1.68 1awzA29 LEU 35 HG -0.01 -0.04 -0.17 -0.04 1.64 1.38 1awzA29 LEU 35 HD13 -0.09 0.01 -0.03 -0.04 0.93 0.78 1awzA29 LEU 35 HD23 -0.05 0.06 -0.20 -0.04 0.89 0.65 1awzA29 THR 36 H 0.03 0.12 -0.05 -0.55 8.28 7.83 1awzA29 THR 36 HA 0.13 0.11 0.44 -0.75 4.39 4.32 1awzA29 THR 36 HB 0.12 0.02 -0.13 -0.04 4.32 4.29 1awzA29 THR 36 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 1awzA29 SER 37 H 0.04 0.19 -0.58 -0.55 8.46 7.57 1awzA29 SER 37 HA 0.11 0.12 0.81 -0.75 4.49 4.77 1awzA29 SER 37 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1awzA29 SER 37 HB3 0.08 0.01 -0.03 -0.04 3.93 3.95 1awzA29 PRO 38 HA 0.03 0.10 0.28 -0.51 4.44 4.35 1awzA29 PRO 38 HB2 -0.36 0.10 -0.06 -0.04 2.28 1.92 1awzA29 PRO 38 HB3 -0.11 -0.03 0.07 -0.04 2.02 1.92 1awzA29 PRO 38 HG2 -0.06 0.03 -0.05 -0.04 2.03 1.91 1awzA29 PRO 38 HG3 0.00 -0.02 0.03 -0.04 2.03 2.00 1awzA29 PRO 38 HD2 0.02 0.15 0.58 -0.04 3.68 4.40 1awzA29 PRO 38 HD3 0.09 0.03 -0.07 -0.04 3.65 3.66 1awzA29 CYS 39 H -0.16 0.36 0.06 -0.55 8.50 8.20 1awzA29 CYS 39 HA 0.05 0.07 0.20 -0.75 4.58 4.16 1awzA29 CYS 39 HB2 -0.11 0.02 0.07 -0.04 2.97 2.90 1awzA29 CYS 39 HB3 0.04 -0.00 -0.14 -0.04 2.97 2.83 1awzA29 LYS 40 H 0.05 0.45 0.27 -0.55 8.42 8.64 1awzA29 LYS 40 HA -0.02 0.04 0.75 -0.75 4.32 4.34 1awzA29 LYS 40 HB2 -0.02 0.09 0.13 -0.04 1.87 2.02 1awzA29 LYS 40 HB3 -0.02 0.02 0.10 -0.04 1.79 1.84 1awzA29 LYS 40 HG2 -0.05 0.02 0.01 -0.04 1.46 1.40 1awzA29 LYS 40 HG3 -0.02 -0.11 -0.14 -0.04 1.46 1.15 1awzA29 LYS 40 HD2 -0.01 -0.10 0.14 -0.04 1.69 1.68 1awzA29 LYS 40 HD3 -0.01 0.04 0.05 -0.04 1.68 1.72 1awzA29 LYS 40 HE2 0.01 -0.03 0.05 -0.04 2.99 2.97 1awzA29 LYS 40 HE3 0.01 0.01 0.06 -0.04 2.99 3.04 1awzA29 ASP 41 H 0.00 0.14 0.16 -0.55 8.40 8.16 1awzA29 ASP 41 HA 0.05 0.09 0.20 -0.75 4.63 4.22 1awzA29 ASP 41 HB2 0.00 0.00 0.06 -0.04 2.71 2.74 1awzA29 ASP 41 HB3 -0.00 -0.03 0.12 -0.04 2.70 2.74 1awzA29 ILE 42 H 0.02 0.17 -0.19 -0.55 8.25 7.70 1awzA29 ILE 42 HA 0.06 0.24 0.61 -0.75 4.18 4.34 1awzA29 ILE 42 HB 0.05 0.09 -0.08 -0.04 1.89 1.91 1awzA29 ILE 42 HG12 0.05 0.02 -0.17 -0.04 1.49 1.34 1awzA29 ILE 42 HG13 0.07 0.11 -0.10 -0.04 1.21 1.25 1awzA29 ILE 42 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.83 1awzA29 ILE 42 HD13 0.06 -0.05 -0.35 -0.04 0.88 0.50 1awzA29 ASN 43 H -0.07 0.70 0.15 -0.55 8.53 8.77 1awzA29 ASN 43 HA -0.20 0.04 0.51 -0.75 4.76 4.36 1awzA29 ASN 43 HB2 -0.50 -0.01 0.02 -0.04 2.88 2.34 1awzA29 ASN 43 HB3 -0.89 0.12 -0.15 -0.04 2.79 1.83 1awzA29 ASN 43 HD21 -0.56 -0.05 0.04 -0.04 7.03 6.42 1awzA29 ASN 43 HD22 -0.22 -0.04 0.01 -0.04 7.74 7.46 1awzA29 THR 44 H -0.17 0.16 0.02 -0.55 8.28 7.74 1awzA29 THR 44 HA -0.22 0.09 0.80 -0.75 4.39 4.31 1awzA29 THR 44 HB -0.60 -0.01 0.05 -0.04 4.32 3.72 1awzA29 THR 44 HG23 -0.58 -0.01 -0.29 -0.04 1.22 0.30 1awzA29 PHE 45 H 0.00 0.46 0.26 -0.55 8.34 8.51 1awzA29 PHE 45 HA -0.14 0.40 0.81 -0.75 4.62 4.94 1awzA29 PHE 45 HB2 0.15 -0.10 0.12 -0.04 3.15 3.27 1awzA29 PHE 45 HB3 0.05 0.05 -0.13 -0.04 3.06 2.99 1awzA29 PHE 45 HD2 -0.08 0.06 -0.12 -0.04 7.28 7.10 1awzA29 PHE 45 HE2 -0.22 0.03 -0.03 -0.04 7.38 7.13 1awzA29 PHE 45 HZ -0.26 -0.07 -0.13 -0.04 7.32 6.83 1awzA29 ILE 46 H -0.18 0.73 0.38 -0.55 8.25 8.64 1awzA29 ILE 46 HA -0.37 0.12 0.68 -0.75 4.18 3.85 1awzA29 ILE 46 HB -0.23 -0.10 -0.06 -0.04 1.89 1.46 1awzA29 ILE 46 HG12 -0.21 0.31 -0.02 -0.04 1.49 1.53 1awzA29 ILE 46 HG13 -0.21 -0.09 -0.10 -0.04 1.21 0.76 1awzA29 ILE 46 HG23 -0.22 -0.02 -0.13 -0.04 0.93 0.52 1awzA29 ILE 46 HD13 -0.27 -0.04 -0.20 -0.04 0.88 0.33 1awzA29 HIS 47 H -0.13 0.59 0.29 -0.55 8.41 8.61 1awzA29 HIS 47 HA -0.22 0.19 0.72 -0.75 4.63 4.57 1awzA29 HIS 47 HB2 0.06 -0.18 0.07 -0.04 3.26 3.17 1awzA29 HIS 47 HB3 -0.03 0.07 0.01 -0.04 3.20 3.20 1awzA29 HIS 47 HD2 0.06 -0.15 -0.44 -0.04 6.97 6.40 1awzA29 HIS 47 HE1 0.15 -0.05 -0.19 -0.04 7.75 7.60 1awzA29 GLY 48 H 0.08 0.48 0.24 -0.55 8.43 8.68 1awzA29 GLY 48 HA2 0.17 0.05 0.36 -0.51 4.01 4.07 1awzA29 GLY 48 HA3 0.35 0.03 0.70 -0.51 4.01 4.58 1awzA29 ASN 49 H 0.33 0.23 0.20 -0.55 8.53 8.75 1awzA29 ASN 49 HA 0.22 0.25 0.98 -0.75 4.76 5.46 1awzA29 ASN 49 HB2 0.15 0.05 0.15 -0.04 2.88 3.20 1awzA29 ASN 49 HB3 0.13 -0.27 0.09 -0.04 2.79 2.71 1awzA29 ASN 49 HD21 0.08 -0.10 0.08 -0.04 7.03 7.04 1awzA29 ASN 49 HD22 0.06 0.09 0.03 -0.04 7.74 7.88 1awzA29 LYS 50 H 0.14 0.27 0.18 -0.55 8.42 8.46 1awzA29 LYS 50 HA 0.08 0.18 0.55 -0.75 4.32 4.37 1awzA29 LYS 50 HB2 -0.02 0.03 -0.04 -0.04 1.87 1.80 1awzA29 LYS 50 HB3 -0.11 0.05 0.09 -0.04 1.79 1.78 1awzA29 LYS 50 HG2 -1.14 0.06 -0.03 -0.04 1.46 0.31 1awzA29 LYS 50 HG3 -0.06 -0.03 0.07 -0.04 1.46 1.39 1awzA29 LYS 50 HD2 -0.22 0.04 0.00 -0.04 1.69 1.48 1awzA29 LYS 50 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.56 1awzA29 LYS 50 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.81 1awzA29 LYS 50 HE3 -0.49 0.04 -0.03 -0.04 2.99 2.47 1awzA29 ARG 51 H 0.10 0.03 -0.09 -0.55 8.46 7.96 1awzA29 ARG 51 HA 0.06 0.17 0.58 -0.75 4.34 4.40 1awzA29 ARG 51 HB2 0.07 -0.02 0.02 -0.04 1.90 1.93 1awzA29 ARG 51 HB3 0.05 0.08 0.01 -0.04 1.80 1.90 1awzA29 ARG 51 HG2 0.03 0.07 0.02 -0.04 1.67 1.75 1awzA29 ARG 51 HG3 0.05 -0.11 0.07 -0.04 1.67 1.65 1awzA29 ARG 51 HD2 0.03 0.04 0.02 -0.04 3.22 3.27 1awzA29 ARG 51 HD3 0.04 -0.00 0.02 -0.04 3.22 3.24 1awzA29 SER 52 H 0.17 -0.02 -0.32 -0.55 8.46 7.74 1awzA29 SER 52 HA 0.13 0.12 0.48 -0.75 4.49 4.48 1awzA29 SER 52 HB2 0.35 0.06 0.10 -0.04 3.95 4.42 1awzA29 SER 52 HB3 0.14 0.10 0.01 -0.04 3.93 4.13 1awzA29 ILE 53 H 0.25 0.19 -0.24 -0.55 8.25 7.90 1awzA29 ILE 53 HA 0.04 0.10 0.45 -0.75 4.18 4.02 1awzA29 ILE 53 HB 0.08 0.02 0.16 -0.04 1.89 2.11 1awzA29 ILE 53 HG12 -0.00 0.11 0.04 -0.04 1.49 1.60 1awzA29 ILE 53 HG13 0.01 -0.01 -0.07 -0.04 1.21 1.10 1awzA29 ILE 53 HG23 0.08 0.01 -0.16 -0.04 0.93 0.82 1awzA29 ILE 53 HD13 -0.71 0.01 -0.04 -0.04 0.88 0.09 1awzA29 LYS 54 H 0.11 0.41 -0.18 -0.55 8.42 8.20 1awzA29 LYS 54 HA 0.08 0.03 0.35 -0.75 4.32 4.03 1awzA29 LYS 54 HB2 0.04 0.04 0.11 -0.04 1.87 2.02 1awzA29 LYS 54 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 1awzA29 LYS 54 HG2 -0.04 -0.03 0.08 -0.04 1.46 1.44 1awzA29 LYS 54 HG3 0.09 0.15 0.14 -0.04 1.46 1.79 1awzA29 LYS 54 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.62 1awzA29 LYS 54 HD3 -0.10 0.02 0.03 -0.04 1.68 1.60 1awzA29 LYS 54 HE2 -0.12 -0.01 -0.00 -0.04 2.99 2.81 1awzA29 LYS 54 HE3 -0.37 -0.02 0.01 -0.04 2.99 2.57 1awzA29 ALA 55 H 0.09 0.32 -0.40 -0.55 8.40 7.86 1awzA29 ALA 55 HA 0.04 -0.03 0.26 -0.75 4.34 3.86 1awzA29 ALA 55 HB3 0.07 0.02 -0.01 -0.04 1.41 1.44 1awzA29 ILE 56 H 0.10 0.36 -0.60 -0.55 8.25 7.56 1awzA29 ILE 56 HA 0.07 0.16 0.17 -0.75 4.18 3.82 1awzA29 ILE 56 HB 0.08 0.02 -0.03 -0.04 1.89 1.92 1awzA29 ILE 56 HG12 0.20 0.01 0.13 -0.04 1.49 1.78 1awzA29 ILE 56 HG13 0.20 0.21 0.13 -0.04 1.21 1.70 1awzA29 ILE 56 HG23 0.07 -0.03 -0.20 -0.04 0.93 0.73 1awzA29 ILE 56 HD13 0.13 -0.03 0.06 -0.04 0.88 1.00 1awzA29 CYS 57 H 0.05 0.35 -0.31 -0.55 8.50 8.04 1awzA29 CYS 57 HA 0.03 0.08 0.31 -0.75 4.58 4.24 1awzA29 CYS 57 HB2 0.03 -0.05 -0.22 -0.04 2.97 2.69 1awzA29 CYS 57 HB3 0.01 0.08 -0.23 -0.04 2.97 2.80 1awzA29 GLU 58 H 0.03 0.22 -0.58 -0.55 8.60 7.73 1awzA29 GLU 58 HA 0.01 0.03 0.64 -0.75 4.29 4.21 1awzA29 GLU 58 HB2 0.02 0.24 0.02 -0.04 2.09 2.33 1awzA29 GLU 58 HB3 0.01 -0.23 0.17 -0.04 1.99 1.90 1awzA29 GLU 58 HG2 0.02 0.07 -0.03 -0.04 2.34 2.35 1awzA29 GLU 58 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 1awzA29 ASN 59 H 0.01 0.01 0.12 -0.55 8.53 8.13 1awzA29 ASN 59 HA 0.02 0.17 0.47 -0.75 4.76 4.67 1awzA29 ASN 59 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1awzA29 ASN 59 HB3 0.01 -0.07 0.06 -0.04 2.79 2.75 1awzA29 ASN 59 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.88 1awzA29 ASN 59 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1awzA29 LYS 60 H 0.02 -0.07 -0.10 -0.55 8.42 7.71 1awzA29 LYS 60 HA 0.02 0.06 0.61 -0.75 4.32 4.25 1awzA29 LYS 60 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 1awzA29 LYS 60 HB3 0.02 0.06 -0.01 -0.04 1.79 1.83 1awzA29 LYS 60 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1awzA29 LYS 60 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 1awzA29 LYS 60 HD2 0.01 -0.03 0.11 -0.04 1.69 1.74 1awzA29 LYS 60 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1awzA29 LYS 60 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1awzA29 LYS 60 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1awzA29 ASN 61 H 0.02 0.04 0.09 -0.55 8.53 8.13 1awzA29 ASN 61 HA 0.02 -0.06 0.23 -0.75 4.76 4.19 1awzA29 ASN 61 HB2 0.04 -0.09 -0.32 -0.04 2.88 2.47 1awzA29 ASN 61 HB3 0.07 0.16 -0.36 -0.04 2.79 2.61 1awzA29 ASN 61 HD21 0.18 0.21 0.04 -0.04 7.03 7.42 1awzA29 ASN 61 HD22 0.07 -0.06 0.05 -0.04 7.74 7.76 1awzA29 GLY 62 H 0.03 0.35 -0.31 -0.55 8.43 7.95 1awzA29 GLY 62 HA2 0.03 -0.14 0.16 -0.51 4.01 3.55 1awzA29 GLY 62 HA3 0.04 0.22 0.34 -0.51 4.01 4.10 1awzA29 ASN 63 H 0.03 0.54 0.24 -0.55 8.53 8.79 1awzA29 ASN 63 HA 0.02 0.20 0.76 -0.75 4.76 5.00 1awzA29 ASN 63 HB2 0.02 0.02 0.10 -0.04 2.88 2.98 1awzA29 ASN 63 HB3 0.02 -0.01 -0.08 -0.04 2.79 2.67 1awzA29 ASN 63 HD21 0.01 -0.06 -0.24 -0.04 7.03 6.70 1awzA29 ASN 63 HD22 -0.01 0.00 -0.10 -0.04 7.74 7.60 1awzA29 PRO 64 HA 0.05 0.16 0.52 -0.51 4.44 4.65 1awzA29 PRO 64 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 1awzA29 PRO 64 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1awzA29 PRO 64 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 1awzA29 PRO 64 HG3 0.02 0.11 0.01 -0.04 2.03 2.12 1awzA29 PRO 64 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1awzA29 PRO 64 HD3 0.02 0.23 0.16 -0.04 3.65 4.02 1awzA29 HIS 65 H 0.09 0.57 0.13 -0.55 8.41 8.66 1awzA29 HIS 65 HA -0.01 0.15 0.82 -0.75 4.63 4.83 1awzA29 HIS 65 HB2 -0.01 0.05 -0.14 -0.04 3.26 3.12 1awzA29 HIS 65 HB3 -0.01 -0.08 -0.21 -0.04 3.20 2.86 1awzA29 HIS 65 HD2 -0.03 -0.04 -0.18 -0.04 6.97 6.67 1awzA29 HIS 65 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.67 1awzA29 ARG 66 H -0.19 0.18 0.06 -0.55 8.46 7.96 1awzA29 ARG 66 HA -0.18 0.05 0.35 -0.75 4.34 3.80 1awzA29 ARG 66 HB2 -0.22 0.02 0.07 -0.04 1.90 1.73 1awzA29 ARG 66 HB3 -0.17 0.06 0.09 -0.04 1.80 1.74 1awzA29 ARG 66 HG2 -1.32 -0.07 -0.22 -0.04 1.67 0.02 1awzA29 ARG 66 HG3 -0.34 0.02 -0.07 -0.04 1.67 1.24 1awzA29 ARG 66 HD2 -0.17 0.03 -0.00 -0.04 3.22 3.03 1awzA29 ARG 66 HD3 -0.28 -0.00 0.04 -0.04 3.22 2.94 1awzA29 GLU 67 H -0.09 0.27 0.16 -0.55 8.60 8.40 1awzA29 GLU 67 HA -0.03 0.06 0.69 -0.75 4.29 4.26 1awzA29 GLU 67 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 1awzA29 GLU 67 HB3 -0.04 0.09 -0.01 -0.04 1.99 1.98 1awzA29 GLU 67 HG2 -0.06 -0.08 -0.06 -0.04 2.34 2.10 1awzA29 GLU 67 HG3 -0.04 0.02 0.11 -0.04 2.34 2.38 1awzA29 ASN 68 H -0.01 0.19 0.11 -0.55 8.53 8.28 1awzA29 ASN 68 HA -0.00 0.06 0.35 -0.75 4.76 4.41 1awzA29 ASN 68 HB2 -0.00 0.08 0.26 -0.04 2.88 3.18 1awzA29 ASN 68 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1awzA29 ASN 68 HD21 0.00 -0.02 0.11 -0.04 7.03 7.08 1awzA29 ASN 68 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1awzA29 LEU 69 H 0.00 0.21 -0.09 -0.55 8.37 7.95 1awzA29 LEU 69 HA 0.02 0.07 1.02 -0.75 4.35 4.71 1awzA29 LEU 69 HB2 0.10 0.07 -0.09 -0.04 1.64 1.68 1awzA29 LEU 69 HB3 0.08 0.01 0.03 -0.04 1.64 1.71 1awzA29 LEU 69 HG -0.02 0.01 -0.14 -0.04 1.64 1.44 1awzA29 LEU 69 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.75 1awzA29 LEU 69 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.72 1awzA29 ARG 70 H 0.05 0.58 0.33 -0.55 8.46 8.87 1awzA29 ARG 70 HA 0.09 -0.07 0.42 -0.75 4.34 4.03 1awzA29 ARG 70 HB2 0.04 0.11 -0.21 -0.04 1.90 1.80 1awzA29 ARG 70 HB3 0.04 0.10 0.04 -0.04 1.80 1.94 1awzA29 ARG 70 HG2 0.03 0.25 -0.21 -0.04 1.67 1.70 1awzA29 ARG 70 HG3 0.03 -0.03 -0.35 -0.04 1.67 1.28 1awzA29 ARG 70 HD2 0.02 -0.04 -0.26 -0.04 3.22 2.91 1awzA29 ARG 70 HD3 0.02 -0.15 -0.21 -0.04 3.22 2.84 1awzA29 ILE 71 H 0.03 0.39 0.19 -0.55 8.25 8.31 1awzA29 ILE 71 HA -0.04 0.12 0.90 -0.75 4.18 4.41 1awzA29 ILE 71 HB -0.34 -0.10 -0.01 -0.04 1.89 1.41 1awzA29 ILE 71 HG12 -0.08 0.18 -0.08 -0.04 1.49 1.46 1awzA29 ILE 71 HG13 -0.13 -0.08 -0.19 -0.04 1.21 0.78 1awzA29 ILE 71 HG23 -0.06 0.07 -0.07 -0.04 0.93 0.83 1awzA29 ILE 71 HD13 -0.24 -0.01 -0.04 -0.04 0.88 0.55 1awzA29 SER 72 H 0.03 0.08 -0.03 -0.55 8.46 8.00 1awzA29 SER 72 HA 0.08 0.33 0.72 -0.75 4.49 4.87 1awzA29 SER 72 HB2 0.12 -0.15 -0.09 -0.04 3.95 3.78 1awzA29 SER 72 HB3 0.24 -0.01 0.18 -0.04 3.93 4.30 1awzA29 LYS 73 H 0.04 0.21 0.14 -0.55 8.42 8.25 1awzA29 LYS 73 HA -0.01 0.12 0.47 -0.75 4.32 4.15 1awzA29 LYS 73 HB2 0.01 0.06 -0.31 -0.04 1.87 1.58 1awzA29 LYS 73 HB3 0.00 -0.04 -0.22 -0.04 1.79 1.49 1awzA29 LYS 73 HG2 0.00 0.01 -0.04 -0.04 1.46 1.39 1awzA29 LYS 73 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 1awzA29 LYS 73 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.69 1awzA29 LYS 73 HD3 -0.00 0.06 -0.03 -0.04 1.68 1.67 1awzA29 LYS 73 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1awzA29 LYS 73 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1awzA29 SER 74 H -0.01 0.09 -0.01 -0.55 8.46 7.98 1awzA29 SER 74 HA -0.12 0.16 0.72 -0.75 4.49 4.50 1awzA29 SER 74 HB2 -0.09 0.02 0.02 -0.04 3.95 3.86 1awzA29 SER 74 HB3 -0.20 0.01 0.17 -0.04 3.93 3.87 1awzA29 SER 75 H -0.19 0.17 -0.17 -0.55 8.46 7.73 1awzA29 SER 75 HA -0.17 -0.05 0.11 -0.75 4.49 3.63 1awzA29 SER 75 HB2 -0.72 0.10 -0.51 -0.04 3.95 2.77 1awzA29 SER 75 HB3 -0.21 -0.05 -0.18 -0.04 3.93 3.44 1awzA29 PHE 76 H 0.05 0.35 0.22 -0.55 8.34 8.40 1awzA29 PHE 76 HA -0.13 0.12 0.82 -0.75 4.62 4.67 1awzA29 PHE 76 HB2 -0.06 -0.04 0.05 -0.04 3.15 3.06 1awzA29 PHE 76 HB3 -0.03 0.20 0.14 -0.04 3.06 3.33 1awzA29 PHE 76 HD2 0.00 -0.08 0.07 -0.04 7.28 7.24 1awzA29 PHE 76 HE2 0.04 -0.07 0.03 -0.04 7.38 7.34 1awzA29 PHE 76 HZ 0.04 0.10 -0.33 -0.04 7.32 7.09 1awzA29 GLN 77 H 0.26 0.39 0.35 -0.55 8.47 8.93 1awzA29 GLN 77 HA 0.48 0.09 0.88 -0.75 4.36 5.06 1awzA29 GLN 77 HB2 0.37 0.00 0.20 -0.04 2.15 2.68 1awzA29 GLN 77 HB3 0.48 -0.00 0.05 -0.04 2.02 2.50 1awzA29 GLN 77 HG2 0.28 -0.03 0.05 -0.04 2.40 2.66 1awzA29 GLN 77 HG3 0.14 -0.03 0.03 -0.04 2.39 2.50 1awzA29 GLN 77 HE21 -0.04 -0.06 -0.00 -0.04 6.97 6.83 1awzA29 GLN 77 HE22 0.12 0.01 -0.02 -0.04 7.69 7.75 1awzA29 VAL 78 H 0.23 0.60 0.36 -0.55 8.24 8.88 1awzA29 VAL 78 HA -0.35 0.30 0.91 -0.75 4.13 4.25 1awzA29 VAL 78 HB 0.12 -0.06 -0.18 -0.04 2.12 1.95 1awzA29 VAL 78 HG13 0.14 -0.03 -0.25 -0.04 0.97 0.78 1awzA29 VAL 78 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.65 1awzA29 THR 79 H -0.07 0.66 0.15 -0.55 8.28 8.48 1awzA29 THR 79 HA 0.18 0.07 0.62 -0.75 4.39 4.51 1awzA29 THR 79 HB 0.52 0.05 0.13 -0.04 4.32 4.98 1awzA29 THR 79 HG23 0.28 -0.03 -0.25 -0.04 1.22 1.17 1awzA29 THR 80 H 0.13 0.53 0.05 -0.55 8.28 8.44 1awzA29 THR 80 HA 0.01 0.07 0.67 -0.75 4.39 4.39 1awzA29 THR 80 HB 0.11 0.05 0.21 -0.04 4.32 4.66 1awzA29 THR 80 HG23 0.09 0.03 -0.21 -0.04 1.22 1.09 1awzA29 CYS 81 H 0.08 0.56 0.30 -0.55 8.50 8.90 1awzA29 CYS 81 HA 0.14 0.12 0.76 -0.75 4.58 4.85 1awzA29 CYS 81 HB2 0.12 0.11 0.22 -0.04 2.97 3.38 1awzA29 CYS 81 HB3 0.03 -0.02 -0.08 -0.04 2.97 2.87 1awzA29 LYS 82 H 0.16 0.60 0.33 -0.55 8.42 8.96 1awzA29 LYS 82 HA 0.14 0.21 0.99 -0.75 4.32 4.90 1awzA29 LYS 82 HB2 0.09 -0.05 -0.16 -0.04 1.87 1.72 1awzA29 LYS 82 HB3 0.10 -0.03 0.01 -0.04 1.79 1.82 1awzA29 LYS 82 HG2 0.05 0.12 0.05 -0.04 1.46 1.64 1awzA29 LYS 82 HG3 0.06 0.04 0.15 -0.04 1.46 1.68 1awzA29 LYS 82 HD2 0.06 0.01 -0.06 -0.04 1.69 1.66 1awzA29 LYS 82 HD3 0.05 -0.06 -0.03 -0.04 1.68 1.60 1awzA29 LYS 82 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1awzA29 LYS 82 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1awzA29 LEU 83 H 0.09 0.62 0.32 -0.55 8.37 8.86 1awzA29 LEU 83 HA -0.08 0.12 0.51 -0.75 4.35 4.14 1awzA29 LEU 83 HB2 -0.00 0.13 0.20 -0.04 1.64 1.92 1awzA29 LEU 83 HB3 -0.08 -0.16 0.01 -0.04 1.64 1.37 1awzA29 LEU 83 HG -0.84 -0.00 -0.22 -0.04 1.64 0.53 1awzA29 LEU 83 HD13 -0.14 0.05 -0.20 -0.04 0.93 0.61 1awzA29 LEU 83 HD23 -0.25 -0.07 0.01 -0.04 0.89 0.54 1awzA29 HIS 84 H -0.03 0.60 0.22 -0.55 8.41 8.66 1awzA29 HIS 84 HA -0.03 0.13 0.74 -0.75 4.63 4.71 1awzA29 HIS 84 HB2 -0.02 -0.01 -0.01 -0.04 3.26 3.19 1awzA29 HIS 84 HB3 -0.04 0.01 0.12 -0.04 3.20 3.25 1awzA29 HIS 84 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 1awzA29 HIS 84 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.70 1awzA29 GLY 85 H -0.05 0.15 -0.31 -0.55 8.43 7.68 1awzA29 GLY 85 HA2 -0.07 0.10 0.26 -0.51 4.01 3.78 1awzA29 GLY 85 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.77 1awzA29 GLY 86 H 0.00 0.14 0.21 -0.55 8.43 8.23 1awzA29 GLY 86 HA2 0.02 -0.02 0.47 -0.51 4.01 3.97 1awzA29 GLY 86 HA3 -0.00 0.15 0.79 -0.51 4.01 4.44 1awzA29 SER 87 H -0.03 0.47 -0.67 -0.55 8.46 7.68 1awzA29 SER 87 HA 0.02 0.02 0.45 -0.75 4.49 4.22 1awzA29 SER 87 HB2 0.14 -0.13 0.06 -0.04 3.95 3.98 1awzA29 SER 87 HB3 0.07 0.06 -0.02 -0.04 3.93 4.00 1awzA29 PRO 88 HA -0.21 0.13 0.59 -0.51 4.44 4.44 1awzA29 PRO 88 HB2 -0.67 0.03 0.01 -0.04 2.28 1.61 1awzA29 PRO 88 HB3 -0.26 0.00 0.07 -0.04 2.02 1.79 1awzA29 PRO 88 HG2 -0.57 0.04 0.03 -0.04 2.03 1.49 1awzA29 PRO 88 HG3 -0.15 0.02 0.04 -0.04 2.03 1.90 1awzA29 PRO 88 HD2 0.07 0.12 0.23 -0.04 3.68 4.06 1awzA29 PRO 88 HD3 -0.05 0.09 0.08 -0.04 3.65 3.73 1awzA29 TRP 89 H 0.03 0.02 -0.15 -0.55 7.97 7.33 1awzA29 TRP 89 HA 0.00 0.09 0.72 -0.75 4.62 4.68 1awzA29 TRP 89 HB2 -0.00 -0.01 -0.01 -0.04 3.23 3.16 1awzA29 TRP 89 HB3 0.00 0.08 0.07 -0.04 3.23 3.35 1awzA29 TRP 89 HD1 -0.00 -0.02 0.03 -0.04 7.22 7.19 1awzA29 TRP 89 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 1awzA29 TRP 89 HE3 0.01 0.08 0.09 -0.04 7.59 7.72 1awzA29 TRP 89 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 1awzA29 TRP 89 HZ3 0.01 0.01 0.01 -0.04 7.13 7.12 1awzA29 TRP 89 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1awzA29 PRO 90 HA 0.07 0.04 0.09 -0.51 4.44 4.13 1awzA29 PRO 90 HB2 0.09 -0.03 -0.04 -0.04 2.28 2.26 1awzA29 PRO 90 HB3 0.10 0.14 0.08 -0.04 2.02 2.29 1awzA29 PRO 90 HG2 0.15 -0.02 0.11 -0.04 2.03 2.22 1awzA29 PRO 90 HG3 0.15 0.04 0.08 -0.04 2.03 2.26 1awzA29 PRO 90 HD2 0.50 0.01 0.26 -0.04 3.68 4.41 1awzA29 PRO 90 HD3 0.20 0.20 0.26 -0.04 3.65 4.27 1awzA29 PRO 91 HA 0.05 0.03 0.34 -0.51 4.44 4.35 1awzA29 PRO 91 HB2 0.01 0.03 -0.08 -0.04 2.28 2.20 1awzA29 PRO 91 HB3 0.02 -0.01 0.05 -0.04 2.02 2.05 1awzA29 PRO 91 HG2 0.02 0.00 0.04 -0.04 2.03 2.06 1awzA29 PRO 91 HG3 0.03 0.02 -0.01 -0.04 2.03 2.03 1awzA29 PRO 91 HD2 0.04 0.05 0.31 -0.04 3.68 4.04 1awzA29 PRO 91 HD3 0.05 0.17 0.12 -0.04 3.65 3.95 1awzA29 CYS 92 H -0.00 0.18 0.09 -0.55 8.50 8.22 1awzA29 CYS 92 HA -0.12 0.29 0.86 -0.75 4.58 4.86 1awzA29 CYS 92 HB2 -0.05 -0.09 -0.01 -0.04 2.97 2.78 1awzA29 CYS 92 HB3 -0.54 -0.01 -0.18 -0.04 2.97 2.20 1awzA29 GLN 93 H -0.16 0.39 0.08 -0.55 8.47 8.25 1awzA29 GLN 93 HA -0.08 0.05 0.53 -0.75 4.36 4.11 1awzA29 GLN 93 HB2 -0.05 0.02 0.01 -0.04 2.15 2.09 1awzA29 GLN 93 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 1awzA29 GLN 93 HG2 -0.07 -0.04 -0.31 -0.04 2.40 1.94 1awzA29 GLN 93 HG3 -0.05 -0.01 -0.07 -0.04 2.39 2.21 1awzA29 GLN 93 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.82 1awzA29 GLN 93 HE22 -0.08 -0.01 -0.02 -0.04 7.69 7.54 1awzA29 TYR 94 H 0.05 0.20 0.18 -0.55 8.29 8.18 1awzA29 TYR 94 HA 0.03 0.19 0.69 -0.75 4.56 4.71 1awzA29 TYR 94 HB2 -0.02 -0.10 -0.18 -0.04 3.06 2.71 1awzA29 TYR 94 HB3 0.01 0.01 -0.28 -0.04 2.98 2.68 1awzA29 TYR 94 HD2 0.00 -0.01 -0.27 -0.04 7.15 6.83 1awzA29 TYR 94 HE2 -0.01 0.07 -0.13 -0.04 6.85 6.74 1awzA29 ARG 95 H 0.14 0.60 0.26 -0.55 8.46 8.91 1awzA29 ARG 95 HA 0.07 -0.01 0.91 -0.75 4.34 4.56 1awzA29 ARG 95 HB2 0.14 0.12 0.00 -0.04 1.90 2.12 1awzA29 ARG 95 HB3 0.08 0.01 0.04 -0.04 1.80 1.89 1awzA29 ARG 95 HG2 0.03 0.02 -0.11 -0.04 1.67 1.57 1awzA29 ARG 95 HG3 0.06 0.03 -0.02 -0.04 1.67 1.70 1awzA29 ARG 95 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 1awzA29 ARG 95 HD3 -0.03 0.00 -0.09 -0.04 3.22 3.05 1awzA29 ALA 96 H 0.09 0.03 0.09 -0.55 8.40 8.06 1awzA29 ALA 96 HA 0.13 0.22 0.67 -0.75 4.34 4.61 1awzA29 ALA 96 HB3 0.13 -0.01 -0.25 -0.04 1.41 1.25 1awzA29 THR 97 H 0.12 0.51 0.04 -0.55 8.28 8.41 1awzA29 THR 97 HA 0.09 0.11 0.72 -0.75 4.39 4.55 1awzA29 THR 97 HB 0.10 -0.01 0.21 -0.04 4.32 4.58 1awzA29 THR 97 HG23 0.08 0.02 -0.04 -0.04 1.22 1.23 1awzA29 ALA 98 H 0.09 0.15 0.00 -0.55 8.40 8.10 1awzA29 ALA 98 HA 0.14 0.06 0.69 -0.75 4.34 4.48 1awzA29 ALA 98 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 1awzA29 GLY 99 H 0.16 0.67 0.41 -0.55 8.43 9.13 1awzA29 GLY 99 HA2 0.13 0.14 0.63 -0.51 4.01 4.41 1awzA29 GLY 99 HA3 0.14 0.01 0.27 -0.51 4.01 3.93 1awzA29 PHE 100 H 0.20 0.23 -0.07 -0.55 8.34 8.15 1awzA29 PHE 100 HA 0.09 0.18 0.76 -0.75 4.62 4.90 1awzA29 PHE 100 HB2 0.05 0.03 -0.13 -0.04 3.15 3.06 1awzA29 PHE 100 HB3 0.04 -0.03 0.10 -0.04 3.06 3.13 1awzA29 PHE 100 HD2 0.04 -0.05 -0.05 -0.04 7.28 7.18 1awzA29 PHE 100 HE2 0.00 -0.05 -0.08 -0.04 7.38 7.21 1awzA29 PHE 100 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 1awzA29 ARG 101 H -0.02 0.52 0.15 -0.55 8.46 8.56 1awzA29 ARG 101 HA -0.03 0.16 0.88 -0.75 4.34 4.60 1awzA29 ARG 101 HB2 0.08 -0.08 -0.17 -0.04 1.90 1.69 1awzA29 ARG 101 HB3 0.09 0.03 -0.23 -0.04 1.80 1.65 1awzA29 ARG 101 HG2 -0.05 -0.12 0.11 -0.04 1.67 1.57 1awzA29 ARG 101 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 1awzA29 ARG 101 HD2 -0.13 0.02 -0.08 -0.04 3.22 2.99 1awzA29 ARG 101 HD3 -0.23 0.10 -0.04 -0.04 3.22 3.01 1awzA29 ASN 102 H -0.04 0.18 0.12 -0.55 8.53 8.24 1awzA29 ASN 102 HA 0.07 -0.00 0.57 -0.75 4.76 4.65 1awzA29 ASN 102 HB2 -0.06 0.01 0.06 -0.04 2.88 2.85 1awzA29 ASN 102 HB3 -0.01 -0.03 -0.11 -0.04 2.79 2.60 1awzA29 ASN 102 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.89 1awzA29 ASN 102 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.60 1awzA29 VAL 103 H 0.18 0.16 0.17 -0.55 8.24 8.20 1awzA29 VAL 103 HA 0.18 0.13 0.64 -0.75 4.13 4.32 1awzA29 VAL 103 HB 0.15 0.06 -0.07 -0.04 2.12 2.22 1awzA29 VAL 103 HG13 0.14 0.02 -0.09 -0.04 0.97 1.01 1awzA29 VAL 103 HG23 -0.21 -0.00 0.04 -0.04 0.95 0.74 1awzA29 VAL 104 H -0.03 0.19 0.20 -0.55 8.24 8.05 1awzA29 VAL 104 HA -0.01 0.32 1.07 -0.75 4.13 4.76 1awzA29 VAL 104 HB -0.06 -0.07 0.20 -0.04 2.12 2.14 1awzA29 VAL 104 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.81 1awzA29 VAL 104 HG23 -0.23 0.01 -0.04 -0.04 0.95 0.65 1awzA29 VAL 105 H 0.03 0.64 0.34 -0.55 8.24 8.70 1awzA29 VAL 105 HA -0.02 -0.04 1.01 -0.75 4.13 4.33 1awzA29 VAL 105 HB -0.08 0.14 0.24 -0.04 2.12 2.38 1awzA29 VAL 105 HG13 0.09 0.03 -0.22 -0.04 0.97 0.82 1awzA29 VAL 105 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.68 1awzA29 ALA 106 H -0.13 0.33 0.06 -0.55 8.40 8.11 1awzA29 ALA 106 HA -0.00 0.16 1.04 -0.75 4.34 4.78 1awzA29 ALA 106 HB3 0.05 0.01 0.01 -0.04 1.41 1.43 1awzA29 CYS 107 H -0.00 0.38 0.23 -0.55 8.50 8.57 1awzA29 CYS 107 HA -0.04 0.07 0.94 -0.75 4.58 4.79 1awzA29 CYS 107 HB2 0.01 0.00 -0.19 -0.04 2.97 2.75 1awzA29 CYS 107 HB3 0.00 0.03 -0.04 -0.04 2.97 2.93 1awzA29 GLU 108 H -0.04 0.60 0.24 -0.55 8.60 8.86 1awzA29 GLU 108 HA -0.01 0.13 0.72 -0.75 4.29 4.38 1awzA29 GLU 108 HB2 0.01 0.03 -0.06 -0.04 2.09 2.03 1awzA29 GLU 108 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 1awzA29 GLU 108 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 1awzA29 GLU 108 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.20 1awzA29 ASN 109 H -0.01 0.19 0.11 -0.55 8.53 8.26 1awzA29 ASN 109 HA -0.02 0.04 0.31 -0.75 4.76 4.34 1awzA29 ASN 109 HB2 -0.02 0.02 0.17 -0.04 2.88 3.01 1awzA29 ASN 109 HB3 -0.02 -0.02 -0.01 -0.04 2.79 2.70 1awzA29 ASN 109 HD21 -0.03 -0.05 -0.19 -0.04 7.03 6.73 1awzA29 ASN 109 HD22 -0.04 -0.09 -0.06 -0.04 7.74 7.51 1awzA29 GLY 110 H -0.01 0.06 -0.38 -0.55 8.43 7.55 1awzA29 GLY 110 HA2 -0.01 0.05 0.17 -0.51 4.01 3.71 1awzA29 GLY 110 HA3 -0.02 0.12 0.61 -0.51 4.01 4.20 1awzA29 LEU 111 H -0.02 0.32 -0.13 -0.55 8.37 7.99 1awzA29 LEU 111 HA -0.04 0.16 0.78 -0.75 4.35 4.49 1awzA29 LEU 111 HB2 -0.10 -0.02 -0.18 -0.04 1.64 1.31 1awzA29 LEU 111 HB3 -0.05 0.08 -0.02 -0.04 1.64 1.61 1awzA29 LEU 111 HG -0.15 0.19 0.07 -0.04 1.64 1.71 1awzA29 LEU 111 HD13 -0.60 -0.02 0.05 -0.04 0.93 0.32 1awzA29 LEU 111 HD23 -0.16 -0.05 0.03 -0.04 0.89 0.67 1awzA29 PRO 112 HA -0.01 0.09 0.64 -0.51 4.44 4.65 1awzA29 PRO 112 HB2 0.46 -0.02 -0.08 -0.04 2.28 2.60 1awzA29 PRO 112 HB3 0.11 0.05 0.02 -0.04 2.02 2.16 1awzA29 PRO 112 HG2 0.30 -0.02 -0.16 -0.04 2.03 2.11 1awzA29 PRO 112 HG3 0.13 0.13 -0.11 -0.04 2.03 2.14 1awzA29 PRO 112 HD2 0.17 0.07 0.18 -0.04 3.68 4.07 1awzA29 PRO 112 HD3 0.07 0.23 -0.02 -0.04 3.65 3.89 1awzA29 VAL 113 H -0.35 0.37 0.40 -0.55 8.24 8.12 1awzA29 VAL 113 HA -0.16 0.02 0.44 -0.75 4.13 3.67 1awzA29 VAL 113 HB -0.79 -0.03 -0.07 -0.04 2.12 1.19 1awzA29 VAL 113 HG13 -0.10 -0.02 -0.07 -0.04 0.97 0.73 1awzA29 VAL 113 HG23 -0.18 -0.02 -0.14 -0.04 0.95 0.56 1awzA29 HIS 114 H -0.56 0.34 0.41 -0.55 8.41 8.06 1awzA29 HIS 114 HA -0.47 0.22 0.86 -0.75 4.63 4.49 1awzA29 HIS 114 HB2 -0.21 -0.09 -0.04 -0.04 3.26 2.89 1awzA29 HIS 114 HB3 -0.16 0.04 0.09 -0.04 3.20 3.13 1awzA29 HIS 114 HD2 -0.11 -0.00 -0.15 -0.04 6.97 6.66 1awzA29 HIS 114 HE1 -0.03 0.00 -0.04 -0.04 7.75 7.64 1awzA29 LEU 115 H -0.12 0.30 0.22 -0.55 8.37 8.23 1awzA29 LEU 115 HA -0.13 0.11 1.06 -0.75 4.35 4.63 1awzA29 LEU 115 HB2 -0.19 0.03 0.01 -0.04 1.64 1.44 1awzA29 LEU 115 HB3 -0.28 -0.02 -0.03 -0.04 1.64 1.27 1awzA29 LEU 115 HG 0.08 0.08 -0.05 -0.04 1.64 1.71 1awzA29 LEU 115 HD13 0.18 -0.02 0.01 -0.04 0.93 1.07 1awzA29 LEU 115 HD23 -0.54 -0.00 -0.04 -0.04 0.89 0.27 1awzA29 ASP 116 H 0.04 0.42 0.20 -0.55 8.40 8.51 1awzA29 ASP 116 HA 0.01 0.13 0.79 -0.75 4.63 4.81 1awzA29 ASP 116 HB2 0.04 0.09 0.09 -0.04 2.71 2.89 1awzA29 ASP 116 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.59 1awzA29 GLN 117 H 0.05 0.28 0.08 -0.55 8.47 8.33 1awzA29 GLN 117 HA 0.29 0.09 0.63 -0.75 4.36 4.62 1awzA29 GLN 117 HB2 0.06 0.04 0.13 -0.04 2.15 2.34 1awzA29 GLN 117 HB3 0.11 0.04 0.08 -0.04 2.02 2.20 1awzA29 GLN 117 HG2 0.05 0.10 -0.07 -0.04 2.40 2.44 1awzA29 GLN 117 HG3 0.08 0.08 -0.01 -0.04 2.39 2.51 1awzA29 GLN 117 HE21 0.09 0.10 -0.15 -0.04 6.97 6.96 1awzA29 GLN 117 HE22 -0.03 -0.03 -0.14 -0.04 7.69 7.45 1awzA29 SER 118 H 0.02 0.17 -0.48 -0.55 8.46 7.63 1awzA29 SER 118 HA 0.01 0.25 0.85 -0.75 4.49 4.84 1awzA29 SER 118 HB2 -0.01 0.06 0.01 -0.04 3.95 3.97 1awzA29 SER 118 HB3 0.00 0.03 0.00 -0.04 3.93 3.92 1awzA29 ILE 119 H -0.15 0.11 0.08 -0.55 8.25 7.74 1awzA29 ILE 119 HA -0.15 0.21 0.61 -0.75 4.18 4.10 1awzA29 ILE 119 HB -0.31 0.06 0.11 -0.04 1.89 1.71 1awzA29 ILE 119 HG12 -1.60 -0.02 0.04 -0.04 1.49 -0.13 1awzA29 ILE 119 HG13 -1.25 0.06 -0.24 -0.04 1.21 -0.26 1awzA29 ILE 119 HG23 -0.19 0.01 0.01 -0.04 0.93 0.71 1awzA29 ILE 119 HD13 -0.51 0.00 0.12 -0.04 0.88 0.45 1awzA29 PHE 120 H -0.03 -0.07 -0.15 -0.55 8.34 7.53 1awzA29 PHE 120 HA 0.01 0.28 0.52 -0.75 4.62 4.68 1awzA29 PHE 120 HB2 0.00 -0.04 -0.08 -0.04 3.15 2.99 1awzA29 PHE 120 HB3 0.01 0.02 -0.04 -0.04 3.06 3.01 1awzA29 PHE 120 HD2 -0.01 0.08 -0.00 -0.04 7.28 7.30 1awzA29 PHE 120 HE2 -0.03 0.05 -0.05 -0.04 7.38 7.32 1awzA29 PHE 120 HZ -0.04 -0.06 -0.06 -0.04 7.32 7.12 1awzA29 ARG 121 H 0.06 -0.09 -0.71 -0.55 8.46 7.16 1awzA29 ARG 121 HA 0.07 0.09 0.44 -0.75 4.34 4.19 1awzA29 ARG 121 HB2 0.04 0.21 0.05 -0.04 1.90 2.16 1awzA29 ARG 121 HB3 0.02 0.05 -0.08 -0.04 1.80 1.75 1awzA29 ARG 121 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.60 1awzA29 ARG 121 HG3 0.02 -0.01 -0.13 -0.04 1.67 1.51 1awzA29 ARG 121 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 1awzA29 ARG 121 HD3 0.04 0.02 0.03 -0.04 3.22 3.26 1awzA29 ARG 122 H 0.01 0.06 -0.43 -0.55 8.46 7.56 1awzA29 ARG 122 HA 0.02 0.11 0.55 -0.75 4.34 4.27 1awzA29 ARG 122 HB2 -0.00 -0.05 0.04 -0.04 1.90 1.85 1awzA29 ARG 122 HB3 -0.01 0.08 0.06 -0.04 1.80 1.89 1awzA29 ARG 122 HG2 0.01 0.11 -0.20 -0.04 1.67 1.55 1awzA29 ARG 122 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.62 1awzA29 ARG 122 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 1awzA29 ARG 122 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1awzA29 PRO 123 HA 0.09 0.20 -0.17 -0.51 4.44 4.05 1awzA29 PRO 123 HB2 0.06 -0.01 0.02 -0.04 2.28 2.31 1awzA29 PRO 123 HB3 0.06 0.08 -0.02 -0.04 2.02 2.10 1awzA29 PRO 123 HG2 0.04 -0.02 0.02 -0.04 2.03 2.03 1awzA29 PRO 123 HG3 0.03 0.03 0.03 -0.04 2.03 2.08 1awzA29 PRO 123 HD2 0.03 0.02 0.11 -0.04 3.68 3.80 1awzA29 PRO 123 HD3 0.03 0.30 0.21 -0.04 3.65 4.15