============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 2 1.000 0.026 -8.518 -6.164 -99.200 -91.000 TRP 6 1.040 6.482 -6.385 -7.010 -99.200 -91.000 TRP6 6 1.020 6.447 -6.176 -9.395 -99.200 -91.000 TYR 9 0.840 10.620 4.243 -11.176 -99.200 -91.000 TYR 14 0.840 4.752 10.966 -1.396 -99.200 -91.000 PHE 17 1.000 -1.993 9.456 -0.517 -99.200 -91.000 PHE 47 1.000 -2.964 -14.996 -0.687 -99.200 -91.000 PHE 62 1.000 -3.859 -8.830 3.285 -99.200 -91.000 HIS 83 0.900 -13.728 -12.953 -0.647 -99.200 -91.000 PHE 96 1.000 -7.475 4.314 2.962 -99.200 -91.000 HIS 98 0.900 -5.201 1.884 -1.640 -99.200 -91.000 PHE 113 1.000 -6.345 10.041 3.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zryA9 ALA 1 HA 0.07 -0.07 0.14 -0.75 4.34 3.73 1zryA9 ALA 1 HB3 0.11 -0.02 -0.00 -0.04 1.41 1.45 1zryA9 PHE 2 H 0.27 0.03 0.02 -0.55 8.34 8.10 1zryA9 PHE 2 HA 0.16 0.13 0.38 -0.75 4.62 4.53 1zryA9 PHE 2 HB2 0.15 -0.04 0.05 -0.04 3.15 3.27 1zryA9 PHE 2 HB3 0.16 -0.03 -0.14 -0.04 3.06 3.01 1zryA9 PHE 2 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 1zryA9 PHE 2 HE2 -0.16 -0.02 -0.07 -0.04 7.38 7.10 1zryA9 PHE 2 HZ -0.09 -0.02 -0.08 -0.04 7.32 7.09 1zryA9 SER 3 H 0.29 -0.06 -0.12 -0.55 8.46 8.01 1zryA9 SER 3 HA 0.20 0.07 0.10 -0.75 4.49 4.11 1zryA9 SER 3 HB2 0.08 0.06 0.06 -0.04 3.95 4.11 1zryA9 SER 3 HB3 0.11 -0.18 0.10 -0.04 3.93 3.92 1zryA9 GLY 4 H 0.21 0.37 0.35 -0.55 8.43 8.82 1zryA9 GLY 4 HA2 -0.04 -0.01 0.44 -0.51 4.01 3.89 1zryA9 GLY 4 HA3 -0.07 0.17 0.42 -0.51 4.01 4.01 1zryA9 THR 5 H -0.34 0.21 0.22 -0.55 8.28 7.82 1zryA9 THR 5 HA -0.01 0.15 0.96 -0.75 4.39 4.75 1zryA9 THR 5 HB -0.08 0.00 0.06 -0.04 4.32 4.25 1zryA9 THR 5 HG23 -0.17 -0.02 0.03 -0.04 1.22 1.02 1zryA9 TRP 6 H 0.18 0.43 0.21 -0.55 7.97 8.25 1zryA9 TRP 6 HA 0.04 0.15 0.77 -0.75 4.62 4.84 1zryA9 TRP 6 HB2 0.07 0.06 0.12 -0.04 3.23 3.44 1zryA9 TRP 6 HB3 0.07 -0.07 -0.15 -0.04 3.23 3.05 1zryA9 TRP 6 HD1 0.10 0.07 -0.25 -0.04 7.22 7.10 1zryA9 TRP 6 HE1 0.19 0.36 -0.14 -0.04 10.20 10.57 1zryA9 TRP 6 HE3 0.06 -0.07 -0.47 -0.04 7.59 7.08 1zryA9 TRP 6 HZ2 0.04 0.19 -0.11 -0.04 7.44 7.52 1zryA9 TRP 6 HZ3 0.04 -0.15 -0.37 -0.04 7.13 6.60 1zryA9 TRP 6 HH2 0.01 0.13 -0.30 -0.04 7.19 6.99 1zryA9 GLN 7 H 0.18 0.63 0.20 -0.55 8.47 8.94 1zryA9 GLN 7 HA 0.11 0.21 0.71 -0.75 4.36 4.64 1zryA9 GLN 7 HB2 0.03 0.06 0.27 -0.04 2.15 2.47 1zryA9 GLN 7 HB3 0.05 0.11 0.09 -0.04 2.02 2.23 1zryA9 GLN 7 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 1zryA9 GLN 7 HG3 0.03 0.12 0.02 -0.04 2.39 2.51 1zryA9 GLN 7 HE21 0.01 0.10 -0.10 -0.04 6.97 6.93 1zryA9 GLN 7 HE22 -0.04 -0.07 -0.20 -0.04 7.69 7.34 1zryA9 VAL 8 H 0.14 0.23 0.09 -0.55 8.24 8.15 1zryA9 VAL 8 HA 0.15 0.08 0.64 -0.75 4.13 4.25 1zryA9 VAL 8 HB 0.05 -0.05 -0.04 -0.04 2.12 2.03 1zryA9 VAL 8 HG13 0.07 0.05 -0.05 -0.04 0.97 1.00 1zryA9 VAL 8 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 1zryA9 TYR 9 H 0.10 0.46 0.47 -0.55 8.29 8.77 1zryA9 TYR 9 HA -0.02 0.19 0.67 -0.75 4.56 4.65 1zryA9 TYR 9 HB2 -0.01 -0.02 0.19 -0.04 3.06 3.19 1zryA9 TYR 9 HB3 0.01 0.07 -0.17 -0.04 2.98 2.85 1zryA9 TYR 9 HD2 0.02 0.01 0.09 -0.04 7.15 7.23 1zryA9 TYR 9 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.70 1zryA9 ALA 10 H -0.17 0.11 0.16 -0.55 8.40 7.95 1zryA9 ALA 10 HA -0.30 0.11 0.85 -0.75 4.34 4.25 1zryA9 ALA 10 HB3 -0.75 0.06 -0.00 -0.04 1.41 0.67 1zryA9 GLN 11 H -0.15 0.22 0.16 -0.55 8.47 8.16 1zryA9 GLN 11 HA -0.07 0.11 0.56 -0.75 4.36 4.20 1zryA9 GLN 11 HB2 -0.02 0.06 0.02 -0.04 2.15 2.18 1zryA9 GLN 11 HB3 0.06 -0.18 0.09 -0.04 2.02 1.95 1zryA9 GLN 11 HG2 0.05 -0.04 -0.10 -0.04 2.40 2.27 1zryA9 GLN 11 HG3 -0.07 0.01 -0.47 -0.04 2.39 1.81 1zryA9 GLN 11 HE21 -0.28 -0.15 -0.01 -0.04 6.97 6.48 1zryA9 GLN 11 HE22 -0.45 0.55 0.03 -0.04 7.69 7.78 1zryA9 GLU 12 H 0.01 0.05 0.03 -0.55 8.60 8.14 1zryA9 GLU 12 HA -0.01 0.29 0.88 -0.75 4.29 4.69 1zryA9 GLU 12 HB2 -0.03 0.05 -0.12 -0.04 2.09 1.95 1zryA9 GLU 12 HB3 -0.01 -0.02 0.25 -0.04 1.99 2.17 1zryA9 GLU 12 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 1zryA9 GLU 12 HG3 -0.01 0.10 0.06 -0.04 2.34 2.45 1zryA9 ASN 13 H 0.02 0.30 0.21 -0.55 8.53 8.52 1zryA9 ASN 13 HA 0.06 0.10 0.60 -0.75 4.76 4.77 1zryA9 ASN 13 HB2 0.06 0.16 0.32 -0.04 2.88 3.37 1zryA9 ASN 13 HB3 0.06 -0.05 0.22 -0.04 2.79 2.97 1zryA9 ASN 13 HD21 0.03 0.08 0.15 -0.04 7.03 7.24 1zryA9 ASN 13 HD22 0.02 0.05 0.05 -0.04 7.74 7.83 1zryA9 TYR 14 H 0.15 0.63 0.12 -0.55 8.29 8.63 1zryA9 TYR 14 HA -0.04 0.08 0.27 -0.75 4.56 4.12 1zryA9 TYR 14 HB2 -0.07 -0.03 -0.05 -0.04 3.06 2.87 1zryA9 TYR 14 HB3 -0.03 0.05 0.08 -0.04 2.98 3.04 1zryA9 TYR 14 HD2 -0.09 -0.07 -0.19 -0.04 7.15 6.76 1zryA9 TYR 14 HE2 -0.07 -0.03 -0.20 -0.04 6.85 6.51 1zryA9 GLU 15 H 0.16 0.16 0.06 -0.55 8.60 8.44 1zryA9 GLU 15 HA 0.12 0.11 0.39 -0.75 4.29 4.15 1zryA9 GLU 15 HB2 0.07 -0.03 0.09 -0.04 2.09 2.18 1zryA9 GLU 15 HB3 0.06 0.07 -0.01 -0.04 1.99 2.07 1zryA9 GLU 15 HG2 0.10 0.04 0.00 -0.04 2.34 2.44 1zryA9 GLU 15 HG3 0.12 -0.04 0.06 -0.04 2.34 2.44 1zryA9 GLU 16 H 0.07 0.04 -0.32 -0.55 8.60 7.84 1zryA9 GLU 16 HA 0.03 0.11 0.37 -0.75 4.29 4.05 1zryA9 GLU 16 HB2 0.07 0.04 0.04 -0.04 2.09 2.19 1zryA9 GLU 16 HB3 0.05 0.09 -0.03 -0.04 1.99 2.06 1zryA9 GLU 16 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 1zryA9 GLU 16 HG3 0.03 0.05 -0.00 -0.04 2.34 2.38 1zryA9 PHE 17 H 0.14 0.31 -0.22 -0.55 8.34 8.01 1zryA9 PHE 17 HA -0.05 -0.00 0.31 -0.75 4.62 4.13 1zryA9 PHE 17 HB2 -0.08 0.04 0.02 -0.04 3.15 3.09 1zryA9 PHE 17 HB3 -0.25 0.07 0.12 -0.04 3.06 2.97 1zryA9 PHE 17 HD2 -0.19 0.02 -0.38 -0.04 7.28 6.68 1zryA9 PHE 17 HE2 -0.12 0.00 -0.13 -0.04 7.38 7.09 1zryA9 PHE 17 HZ -0.07 0.02 -0.15 -0.04 7.32 7.08 1zryA9 LEU 18 H -0.03 0.60 -0.15 -0.55 8.37 8.25 1zryA9 LEU 18 HA -0.10 -0.02 0.43 -0.75 4.35 3.91 1zryA9 LEU 18 HB2 -0.03 0.09 0.14 -0.04 1.64 1.79 1zryA9 LEU 18 HB3 -0.02 0.05 -0.08 -0.04 1.64 1.55 1zryA9 LEU 18 HG 0.00 -0.05 -0.08 -0.04 1.64 1.48 1zryA9 LEU 18 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 1zryA9 LEU 18 HD23 -0.64 0.02 -0.09 -0.04 0.89 0.15 1zryA9 LYS 19 H -0.01 0.50 -0.18 -0.55 8.42 8.17 1zryA9 LYS 19 HA -0.02 0.05 0.38 -0.75 4.32 3.97 1zryA9 LYS 19 HB2 0.01 0.02 0.15 -0.04 1.87 2.00 1zryA9 LYS 19 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 1zryA9 LYS 19 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1zryA9 LYS 19 HG3 0.02 -0.09 -0.04 -0.04 1.46 1.31 1zryA9 LYS 19 HD2 0.00 0.05 0.02 -0.04 1.69 1.73 1zryA9 LYS 19 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.54 1zryA9 LYS 19 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.91 1zryA9 LYS 19 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1zryA9 ALA 20 H -0.07 0.32 -0.39 -0.55 8.40 7.72 1zryA9 ALA 20 HA 0.02 0.04 0.61 -0.75 4.34 4.25 1zryA9 ALA 20 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 1zryA9 LEU 21 H -0.24 0.24 -0.33 -0.55 8.37 7.50 1zryA9 LEU 21 HA -0.19 0.06 0.64 -0.75 4.35 4.10 1zryA9 LEU 21 HB2 -0.17 0.12 0.14 -0.04 1.64 1.68 1zryA9 LEU 21 HB3 -0.19 -0.11 0.06 -0.04 1.64 1.36 1zryA9 LEU 21 HG -0.69 0.25 0.05 -0.04 1.64 1.22 1zryA9 LEU 21 HD13 -0.15 -0.03 -0.06 -0.04 0.93 0.64 1zryA9 LEU 21 HD23 -1.09 -0.03 -0.07 -0.04 0.89 -0.35 1zryA9 ALA 22 H -0.06 0.13 0.02 -0.55 8.40 7.94 1zryA9 ALA 22 HA -0.02 0.22 0.71 -0.75 4.34 4.49 1zryA9 ALA 22 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1zryA9 LEU 23 H -0.04 0.32 -0.23 -0.55 8.37 7.87 1zryA9 LEU 23 HA -0.00 0.18 0.78 -0.75 4.35 4.54 1zryA9 LEU 23 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 1zryA9 LEU 23 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.56 1zryA9 LEU 23 HG -0.01 0.09 -0.08 -0.04 1.64 1.60 1zryA9 LEU 23 HD13 -0.06 -0.06 -0.04 -0.04 0.93 0.74 1zryA9 LEU 23 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1zryA9 PRO 24 HA 0.01 0.17 0.23 -0.51 4.44 4.33 1zryA9 PRO 24 HB2 0.01 -0.12 0.08 -0.04 2.28 2.20 1zryA9 PRO 24 HB3 0.01 0.14 0.09 -0.04 2.02 2.21 1zryA9 PRO 24 HG2 0.01 -0.18 0.05 -0.04 2.03 1.87 1zryA9 PRO 24 HG3 0.01 0.12 0.08 -0.04 2.03 2.20 1zryA9 PRO 24 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1zryA9 PRO 24 HD3 0.00 0.31 0.23 -0.04 3.65 4.16 1zryA9 GLU 25 H 0.01 0.20 0.15 -0.55 8.60 8.42 1zryA9 GLU 25 HA 0.02 0.11 0.35 -0.75 4.29 4.02 1zryA9 GLU 25 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 1zryA9 GLU 25 HB3 0.02 0.05 0.03 -0.04 1.99 2.04 1zryA9 GLU 25 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1zryA9 GLU 25 HG3 0.01 -0.00 0.11 -0.04 2.34 2.42 1zryA9 ASP 26 H 0.01 0.10 -0.08 -0.55 8.40 7.89 1zryA9 ASP 26 HA 0.01 0.10 0.38 -0.75 4.63 4.37 1zryA9 ASP 26 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 1zryA9 ASP 26 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 1zryA9 LEU 27 H 0.02 0.08 -0.34 -0.55 8.37 7.58 1zryA9 LEU 27 HA 0.03 0.09 0.44 -0.75 4.35 4.15 1zryA9 LEU 27 HB2 0.02 0.11 0.04 -0.04 1.64 1.77 1zryA9 LEU 27 HB3 0.03 0.01 -0.09 -0.04 1.64 1.56 1zryA9 LEU 27 HG 0.02 0.04 0.01 -0.04 1.64 1.67 1zryA9 LEU 27 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1zryA9 LEU 27 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1zryA9 ILE 28 H 0.04 0.49 -0.16 -0.55 8.25 8.06 1zryA9 ILE 28 HA 0.11 -0.02 0.29 -0.75 4.18 3.81 1zryA9 ILE 28 HB 0.05 0.07 0.11 -0.04 1.89 2.08 1zryA9 ILE 28 HG12 0.07 -0.09 -0.06 -0.04 1.49 1.37 1zryA9 ILE 28 HG13 0.04 0.08 -0.15 -0.04 1.21 1.14 1zryA9 ILE 28 HG23 0.11 -0.02 -0.08 -0.04 0.93 0.89 1zryA9 ILE 28 HD13 0.02 0.00 -0.23 -0.04 0.88 0.63 1zryA9 LYS 29 H 0.03 0.56 -0.22 -0.55 8.42 8.24 1zryA9 LYS 29 HA 0.02 -0.02 0.41 -0.75 4.32 3.97 1zryA9 LYS 29 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 1zryA9 LYS 29 HB3 0.01 0.13 0.05 -0.04 1.79 1.94 1zryA9 LYS 29 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1zryA9 LYS 29 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1zryA9 LYS 29 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 1zryA9 LYS 29 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1zryA9 LYS 29 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1zryA9 LYS 29 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 1zryA9 MET 30 H 0.03 0.39 -0.40 -0.55 8.47 7.93 1zryA9 MET 30 HA -0.00 0.08 0.61 -0.75 4.52 4.46 1zryA9 MET 30 HB2 0.02 0.10 0.07 -0.04 2.15 2.29 1zryA9 MET 30 HB3 0.01 -0.03 0.11 -0.04 2.03 2.08 1zryA9 MET 30 HG2 0.01 0.10 0.00 -0.04 2.63 2.71 1zryA9 MET 30 HG3 0.01 -0.02 -0.00 -0.04 2.56 2.51 1zryA9 MET 30 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1zryA9 ALA 31 H 0.05 0.34 -0.20 -0.55 8.40 8.04 1zryA9 ALA 31 HA 0.07 0.09 0.48 -0.75 4.34 4.22 1zryA9 ALA 31 HB3 0.22 -0.00 -0.04 -0.04 1.41 1.55 1zryA9 ARG 32 H -0.00 0.41 0.07 -0.55 8.46 8.39 1zryA9 ARG 32 HA -1.33 -0.00 0.33 -0.75 4.34 2.58 1zryA9 ARG 32 HB2 -0.26 -0.02 0.02 -0.04 1.90 1.60 1zryA9 ARG 32 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.69 1zryA9 ARG 32 HG2 -0.04 0.11 0.05 -0.04 1.67 1.75 1zryA9 ARG 32 HG3 -0.09 0.06 -0.11 -0.04 1.67 1.49 1zryA9 ARG 32 HD2 -0.01 -0.07 -0.00 -0.04 3.22 3.10 1zryA9 ARG 32 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 1zryA9 ASP 33 H -0.11 0.06 -0.41 -0.55 8.40 7.40 1zryA9 ASP 33 HA -0.09 0.05 0.39 -0.75 4.63 4.22 1zryA9 ASP 33 HB2 -0.04 -0.01 0.05 -0.04 2.71 2.66 1zryA9 ASP 33 HB3 -0.04 0.04 -0.04 -0.04 2.70 2.62 1zryA9 ILE 34 H -0.07 0.06 -0.50 -0.55 8.25 7.19 1zryA9 ILE 34 HA -0.02 -0.06 0.26 -0.75 4.18 3.61 1zryA9 ILE 34 HB -0.00 0.12 0.26 -0.04 1.89 2.22 1zryA9 ILE 34 HG12 0.00 0.07 0.09 -0.04 1.49 1.61 1zryA9 ILE 34 HG13 0.02 -0.08 0.01 -0.04 1.21 1.12 1zryA9 ILE 34 HG23 0.02 -0.04 -0.18 -0.04 0.93 0.70 1zryA9 ILE 34 HD13 0.01 -0.04 -0.00 -0.04 0.88 0.81 1zryA9 LYS 35 H 0.00 0.08 0.12 -0.55 8.42 8.06 1zryA9 LYS 35 HA 0.02 0.20 0.79 -0.75 4.32 4.57 1zryA9 LYS 35 HB2 0.02 -0.13 0.25 -0.04 1.87 1.96 1zryA9 LYS 35 HB3 0.04 0.11 0.18 -0.04 1.79 2.07 1zryA9 LYS 35 HG2 0.04 0.09 0.09 -0.04 1.46 1.65 1zryA9 LYS 35 HG3 0.01 0.10 -0.08 -0.04 1.46 1.44 1zryA9 LYS 35 HD2 0.05 -0.01 0.07 -0.04 1.69 1.76 1zryA9 LYS 35 HD3 0.02 -0.09 0.06 -0.04 1.68 1.63 1zryA9 LYS 35 HE2 0.09 0.25 0.06 -0.04 2.99 3.35 1zryA9 LYS 35 HE3 0.04 -0.08 0.04 -0.04 2.99 2.95 1zryA9 PRO 36 HA 0.03 0.12 0.58 -0.51 4.44 4.66 1zryA9 PRO 36 HB2 0.05 -0.05 -0.11 -0.04 2.28 2.13 1zryA9 PRO 36 HB3 0.04 0.03 -0.04 -0.04 2.02 2.01 1zryA9 PRO 36 HG2 0.04 -0.03 -0.08 -0.04 2.03 1.92 1zryA9 PRO 36 HG3 0.05 0.01 -0.09 -0.04 2.03 1.95 1zryA9 PRO 36 HD2 0.04 0.04 0.11 -0.04 3.68 3.83 1zryA9 PRO 36 HD3 0.01 0.37 -0.12 -0.04 3.65 3.86 1zryA9 ILE 37 H 0.04 0.47 0.37 -0.55 8.25 8.58 1zryA9 ILE 37 HA 0.07 0.18 0.86 -0.75 4.18 4.54 1zryA9 ILE 37 HB 0.04 -0.00 0.12 -0.04 1.89 2.00 1zryA9 ILE 37 HG12 0.03 -0.05 0.10 -0.04 1.49 1.54 1zryA9 ILE 37 HG13 0.05 -0.03 -0.20 -0.04 1.21 0.99 1zryA9 ILE 37 HG23 0.02 0.05 -0.02 -0.04 0.93 0.94 1zryA9 ILE 37 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 1zryA9 VAL 38 H 0.14 0.60 0.22 -0.55 8.24 8.66 1zryA9 VAL 38 HA 0.08 0.15 0.76 -0.75 4.13 4.37 1zryA9 VAL 38 HB 0.23 0.06 0.15 -0.04 2.12 2.53 1zryA9 VAL 38 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.84 1zryA9 VAL 38 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.79 1zryA9 GLU 39 H 0.07 0.72 0.05 -0.55 8.60 8.90 1zryA9 GLU 39 HA 0.11 0.17 0.86 -0.75 4.29 4.68 1zryA9 GLU 39 HB2 0.04 0.12 0.17 -0.04 2.09 2.38 1zryA9 GLU 39 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 1zryA9 GLU 39 HG2 0.04 -0.07 -0.05 -0.04 2.34 2.22 1zryA9 GLU 39 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.32 1zryA9 ILE 40 H 0.20 0.68 0.33 -0.55 8.25 8.91 1zryA9 ILE 40 HA 0.04 0.23 0.92 -0.75 4.18 4.61 1zryA9 ILE 40 HB 0.24 0.06 -0.08 -0.04 1.89 2.07 1zryA9 ILE 40 HG12 -0.06 0.11 -0.04 -0.04 1.49 1.46 1zryA9 ILE 40 HG13 -0.08 -0.11 -0.12 -0.04 1.21 0.86 1zryA9 ILE 40 HG23 0.31 -0.04 -0.39 -0.04 0.93 0.76 1zryA9 ILE 40 HD13 -0.69 -0.01 -0.15 -0.04 0.88 -0.01 1zryA9 GLN 41 H 0.03 0.68 0.33 -0.55 8.47 8.96 1zryA9 GLN 41 HA 0.04 0.05 0.78 -0.75 4.36 4.49 1zryA9 GLN 41 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 1zryA9 GLN 41 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 1zryA9 GLN 41 HG2 0.02 0.07 -0.06 -0.04 2.40 2.39 1zryA9 GLN 41 HG3 0.02 -0.03 -0.60 -0.04 2.39 1.74 1zryA9 GLN 41 HE21 0.01 0.01 -0.14 -0.04 6.97 6.81 1zryA9 GLN 41 HE22 -0.00 -0.02 -0.08 -0.04 7.69 7.55 1zryA9 GLN 42 H 0.00 0.16 0.18 -0.55 8.47 8.27 1zryA9 GLN 42 HA -0.30 0.18 0.85 -0.75 4.36 4.34 1zryA9 GLN 42 HB2 0.08 -0.08 0.02 -0.04 2.15 2.13 1zryA9 GLN 42 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1zryA9 GLN 42 HG2 -0.56 0.08 0.08 -0.04 2.40 1.96 1zryA9 GLN 42 HG3 0.11 -0.03 -0.02 -0.04 2.39 2.40 1zryA9 GLN 42 HE21 -0.17 0.15 -0.17 -0.04 6.97 6.73 1zryA9 GLN 42 HE22 -0.06 -0.09 -0.32 -0.04 7.69 7.19 1zryA9 LYS 43 H -0.65 0.57 0.33 -0.55 8.42 8.12 1zryA9 LYS 43 HA -0.13 0.08 0.63 -0.75 4.32 4.15 1zryA9 LYS 43 HB2 -0.20 0.10 -0.08 -0.04 1.87 1.65 1zryA9 LYS 43 HB3 -0.11 -0.12 0.02 -0.04 1.79 1.54 1zryA9 LYS 43 HG2 -0.07 0.08 0.10 -0.04 1.46 1.53 1zryA9 LYS 43 HG3 -0.09 0.02 -0.38 -0.04 1.46 0.97 1zryA9 LYS 43 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.47 1zryA9 LYS 43 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.57 1zryA9 LYS 43 HE2 -0.04 0.00 -0.11 -0.04 2.99 2.80 1zryA9 LYS 43 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1zryA9 GLY 44 H -0.07 0.17 0.14 -0.55 8.43 8.12 1zryA9 GLY 44 HA2 -0.01 0.09 0.36 -0.51 4.01 3.95 1zryA9 GLY 44 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 1zryA9 ASP 45 H -0.00 0.02 -0.04 -0.55 8.40 7.83 1zryA9 ASP 45 HA 0.24 0.23 0.73 -0.75 4.63 5.08 1zryA9 ASP 45 HB2 0.07 0.00 0.05 -0.04 2.71 2.80 1zryA9 ASP 45 HB3 0.13 -0.15 0.25 -0.04 2.70 2.88 1zryA9 ASP 46 H -0.16 0.16 -0.34 -0.55 8.40 7.52 1zryA9 ASP 46 HA 0.15 0.21 0.98 -0.75 4.63 5.22 1zryA9 ASP 46 HB2 -0.07 -0.04 -0.06 -0.04 2.71 2.49 1zryA9 ASP 46 HB3 0.01 0.10 -0.04 -0.04 2.70 2.72 1zryA9 PHE 47 H 0.24 0.72 0.26 -0.55 8.34 9.01 1zryA9 PHE 47 HA 0.05 0.14 0.91 -0.75 4.62 4.96 1zryA9 PHE 47 HB2 0.39 0.03 0.00 -0.04 3.15 3.53 1zryA9 PHE 47 HB3 0.22 -0.03 -0.07 -0.04 3.06 3.14 1zryA9 PHE 47 HD2 0.11 -0.01 -0.27 -0.04 7.28 7.07 1zryA9 PHE 47 HE2 0.08 -0.04 -0.18 -0.04 7.38 7.20 1zryA9 PHE 47 HZ 0.06 0.03 -0.12 -0.04 7.32 7.25 1zryA9 VAL 48 H -0.02 0.65 0.26 -0.55 8.24 8.58 1zryA9 VAL 48 HA -0.18 0.10 0.85 -0.75 4.13 4.15 1zryA9 VAL 48 HB -0.04 0.01 0.15 -0.04 2.12 2.20 1zryA9 VAL 48 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.78 1zryA9 VAL 48 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 1zryA9 VAL 49 H -0.24 0.63 0.19 -0.55 8.24 8.27 1zryA9 VAL 49 HA -0.06 0.12 0.78 -0.75 4.13 4.22 1zryA9 VAL 49 HB -0.18 -0.05 0.15 -0.04 2.12 2.00 1zryA9 VAL 49 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.70 1zryA9 VAL 49 HG23 -0.07 0.02 -0.26 -0.04 0.95 0.60 1zryA9 THR 50 H -0.01 0.69 0.08 -0.55 8.28 8.49 1zryA9 THR 50 HA -0.02 0.09 0.71 -0.75 4.39 4.42 1zryA9 THR 50 HB 0.01 0.10 0.30 -0.04 4.32 4.69 1zryA9 THR 50 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 1zryA9 SER 51 H -0.00 0.27 0.06 -0.55 8.46 8.24 1zryA9 SER 51 HA 0.04 0.33 0.89 -0.75 4.49 4.99 1zryA9 SER 51 HB2 0.03 0.02 0.00 -0.04 3.95 3.96 1zryA9 SER 51 HB3 0.02 0.01 -0.06 -0.04 3.93 3.86 1zryA9 LYS 52 H 0.03 0.66 0.35 -0.55 8.42 8.91 1zryA9 LYS 52 HA 0.02 0.09 0.91 -0.75 4.32 4.59 1zryA9 LYS 52 HB2 0.01 -0.07 -0.28 -0.04 1.87 1.49 1zryA9 LYS 52 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 1zryA9 LYS 52 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 1zryA9 LYS 52 HG3 0.01 0.04 -0.15 -0.04 1.46 1.33 1zryA9 LYS 52 HD2 0.02 0.21 0.28 -0.04 1.69 2.15 1zryA9 LYS 52 HD3 0.01 -0.09 0.07 -0.04 1.68 1.63 1zryA9 LYS 52 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1zryA9 LYS 52 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 1zryA9 THR 53 H 0.03 0.44 0.36 -0.55 8.28 8.56 1zryA9 THR 53 HA 0.03 0.21 0.62 -0.75 4.39 4.49 1zryA9 THR 53 HB 0.03 0.10 0.01 -0.04 4.32 4.43 1zryA9 THR 53 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 1zryA9 PRO 54 HA 0.01 0.13 0.61 -0.51 4.44 4.69 1zryA9 PRO 54 HB2 0.01 0.03 0.20 -0.04 2.28 2.48 1zryA9 PRO 54 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1zryA9 PRO 54 HG2 0.01 0.04 0.08 -0.04 2.03 2.13 1zryA9 PRO 54 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1zryA9 PRO 54 HD2 0.02 0.10 0.14 -0.04 3.68 3.90 1zryA9 PRO 54 HD3 0.02 0.16 0.10 -0.04 3.65 3.88 1zryA9 ARG 55 H 0.02 0.54 -0.46 -0.55 8.46 8.01 1zryA9 ARG 55 HA 0.02 0.09 0.54 -0.75 4.34 4.23 1zryA9 ARG 55 HB2 0.03 -0.08 -0.40 -0.04 1.90 1.40 1zryA9 ARG 55 HB3 0.03 -0.02 -0.07 -0.04 1.80 1.70 1zryA9 ARG 55 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.58 1zryA9 ARG 55 HG3 0.02 0.16 0.20 -0.04 1.67 2.00 1zryA9 ARG 55 HD2 0.02 0.04 -0.15 -0.04 3.22 3.09 1zryA9 ARG 55 HD3 0.04 -0.04 -0.10 -0.04 3.22 3.07 1zryA9 GLN 56 H 0.03 0.07 0.10 -0.55 8.47 8.12 1zryA9 GLN 56 HA 0.02 0.23 0.82 -0.75 4.36 4.68 1zryA9 GLN 56 HB2 0.04 -0.05 0.06 -0.04 2.15 2.17 1zryA9 GLN 56 HB3 0.04 -0.06 0.01 -0.04 2.02 1.97 1zryA9 GLN 56 HG2 0.03 -0.04 -0.03 -0.04 2.40 2.32 1zryA9 GLN 56 HG3 0.02 0.30 0.08 -0.04 2.39 2.76 1zryA9 GLN 56 HE21 0.02 0.18 -0.25 -0.04 6.97 6.88 1zryA9 GLN 56 HE22 0.02 -0.01 -0.18 -0.04 7.69 7.47 1zryA9 THR 57 H 0.02 0.19 0.12 -0.55 8.28 8.07 1zryA9 THR 57 HA 0.02 0.14 0.88 -0.75 4.39 4.67 1zryA9 THR 57 HB 0.01 0.08 0.13 -0.04 4.32 4.50 1zryA9 THR 57 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 1zryA9 VAL 58 H 0.03 0.19 0.01 -0.55 8.24 7.92 1zryA9 VAL 58 HA 0.05 0.02 0.68 -0.75 4.13 4.13 1zryA9 VAL 58 HB 0.05 0.16 0.13 -0.04 2.12 2.41 1zryA9 VAL 58 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.91 1zryA9 VAL 58 HG23 0.07 -0.03 -0.06 -0.04 0.95 0.89 1zryA9 THR 59 H 0.02 0.36 0.18 -0.55 8.28 8.29 1zryA9 THR 59 HA -0.02 -0.16 0.58 -0.75 4.39 4.03 1zryA9 THR 59 HB -0.01 -0.02 0.00 -0.04 4.32 4.26 1zryA9 THR 59 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.07 1zryA9 ASN 60 H -0.09 0.29 0.35 -0.55 8.53 8.54 1zryA9 ASN 60 HA -0.11 0.16 0.82 -0.75 4.76 4.88 1zryA9 ASN 60 HB2 -0.27 -0.07 0.08 -0.04 2.88 2.58 1zryA9 ASN 60 HB3 -0.30 -0.06 0.04 -0.04 2.79 2.43 1zryA9 ASN 60 HD21 0.02 -0.10 -0.08 -0.04 7.03 6.83 1zryA9 ASN 60 HD22 0.09 -0.02 -0.15 -0.04 7.74 7.62 1zryA9 SER 61 H -0.28 0.19 -0.02 -0.55 8.46 7.80 1zryA9 SER 61 HA -0.36 0.09 0.73 -0.75 4.49 4.20 1zryA9 SER 61 HB2 -0.12 0.08 -0.19 -0.04 3.95 3.68 1zryA9 SER 61 HB3 -0.08 0.01 0.03 -0.04 3.93 3.84 1zryA9 PHE 62 H -0.57 0.54 0.26 -0.55 8.34 8.03 1zryA9 PHE 62 HA 0.04 0.18 0.89 -0.75 4.62 4.98 1zryA9 PHE 62 HB2 0.04 0.13 0.08 -0.04 3.15 3.35 1zryA9 PHE 62 HB3 0.02 -0.01 -0.01 -0.04 3.06 3.03 1zryA9 PHE 62 HD2 0.06 0.02 -0.09 -0.04 7.28 7.22 1zryA9 PHE 62 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.23 1zryA9 PHE 62 HZ -0.03 -0.02 -0.12 -0.04 7.32 7.10 1zryA9 THR 63 H 0.23 0.35 0.19 -0.55 8.28 8.50 1zryA9 THR 63 HA 0.27 0.16 0.97 -0.75 4.39 5.04 1zryA9 THR 63 HB 0.11 0.18 -0.02 -0.04 4.32 4.54 1zryA9 THR 63 HG23 0.09 -0.04 -0.16 -0.04 1.22 1.08 1zryA9 LEU 64 H 0.20 0.59 0.30 -0.55 8.37 8.91 1zryA9 LEU 64 HA 0.07 0.25 0.49 -0.75 4.35 4.40 1zryA9 LEU 64 HB2 0.12 -0.09 0.24 -0.04 1.64 1.87 1zryA9 LEU 64 HB3 0.09 -0.06 0.13 -0.04 1.64 1.76 1zryA9 LEU 64 HG 0.33 0.15 0.13 -0.04 1.64 2.21 1zryA9 LEU 64 HD13 0.17 0.01 0.06 -0.04 0.93 1.13 1zryA9 LEU 64 HD23 -0.11 -0.04 -0.16 -0.04 0.89 0.53 1zryA9 GLY 65 H 0.08 0.10 0.00 -0.55 8.43 8.07 1zryA9 GLY 65 HA2 0.04 0.16 0.66 -0.51 4.01 4.36 1zryA9 GLY 65 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 1zryA9 LYS 66 H 0.06 0.49 -0.51 -0.55 8.42 7.91 1zryA9 LYS 66 HA 0.04 0.02 0.46 -0.75 4.32 4.08 1zryA9 LYS 66 HB2 0.05 -0.03 -0.37 -0.04 1.87 1.48 1zryA9 LYS 66 HB3 0.06 0.06 -0.10 -0.04 1.79 1.77 1zryA9 LYS 66 HG2 0.03 0.04 0.14 -0.04 1.46 1.63 1zryA9 LYS 66 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 1zryA9 LYS 66 HD2 0.04 0.20 -0.05 -0.04 1.69 1.83 1zryA9 LYS 66 HD3 0.03 -0.18 0.10 -0.04 1.68 1.59 1zryA9 LYS 66 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1zryA9 LYS 66 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1zryA9 GLU 67 H 0.03 0.07 0.10 -0.55 8.60 8.25 1zryA9 GLU 67 HA 0.04 0.08 0.37 -0.75 4.29 4.03 1zryA9 GLU 67 HB2 0.03 -0.00 0.08 -0.04 2.09 2.15 1zryA9 GLU 67 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 1zryA9 GLU 67 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.27 1zryA9 GLU 67 HG3 0.03 -0.01 -0.20 -0.04 2.34 2.12 1zryA9 ALA 68 H 0.05 0.16 0.07 -0.55 8.40 8.13 1zryA9 ALA 68 HA 0.07 0.16 0.76 -0.75 4.34 4.57 1zryA9 ALA 68 HB3 0.17 0.03 0.08 -0.04 1.41 1.65 1zryA9 ASP 69 H 0.03 0.20 0.04 -0.55 8.40 8.12 1zryA9 ASP 69 HA 0.02 0.12 0.64 -0.75 4.63 4.66 1zryA9 ASP 69 HB2 0.01 0.01 0.20 -0.04 2.71 2.89 1zryA9 ASP 69 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 1zryA9 ILE 70 H 0.03 0.39 0.19 -0.55 8.25 8.32 1zryA9 ILE 70 HA 0.01 0.15 0.68 -0.75 4.18 4.26 1zryA9 ILE 70 HB -0.00 0.22 0.21 -0.04 1.89 2.27 1zryA9 ILE 70 HG12 0.07 0.06 -0.24 -0.04 1.49 1.34 1zryA9 ILE 70 HG13 0.01 -0.26 0.00 -0.04 1.21 0.92 1zryA9 ILE 70 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1zryA9 ILE 70 HD13 0.15 -0.01 -0.11 -0.04 0.88 0.87 1zryA9 THR 71 H 0.01 0.42 0.21 -0.55 8.28 8.38 1zryA9 THR 71 HA 0.00 0.05 0.48 -0.75 4.39 4.16 1zryA9 THR 71 HB -0.00 0.11 -0.21 -0.04 4.32 4.17 1zryA9 THR 71 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 1zryA9 THR 72 H -0.01 0.17 0.08 -0.55 8.28 7.98 1zryA9 THR 72 HA 0.04 0.24 0.85 -0.75 4.39 4.77 1zryA9 THR 72 HB 0.09 0.07 0.01 -0.04 4.32 4.45 1zryA9 THR 72 HG23 0.03 -0.03 0.04 -0.04 1.22 1.22 1zryA9 MET 73 H 0.03 0.22 -0.11 -0.55 8.47 8.07 1zryA9 MET 73 HA 0.02 0.15 0.52 -0.75 4.52 4.46 1zryA9 MET 73 HB2 0.02 0.10 0.05 -0.04 2.15 2.28 1zryA9 MET 73 HB3 0.02 -0.21 0.23 -0.04 2.03 2.04 1zryA9 MET 73 HG2 0.01 0.03 -0.01 -0.04 2.63 2.63 1zryA9 MET 73 HG3 0.01 0.02 0.03 -0.04 2.56 2.58 1zryA9 MET 73 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 1zryA9 ASP 74 H 0.03 0.40 -0.03 -0.55 8.40 8.25 1zryA9 ASP 74 HA -0.00 0.07 0.33 -0.75 4.63 4.27 1zryA9 ASP 74 HB2 -0.07 -0.03 -0.00 -0.04 2.71 2.57 1zryA9 ASP 74 HB3 0.00 0.13 0.14 -0.04 2.70 2.93 1zryA9 GLY 75 H 0.07 0.10 -0.00 -0.55 8.43 8.04 1zryA9 GLY 75 HA2 0.08 0.20 0.75 -0.51 4.01 4.53 1zryA9 GLY 75 HA3 0.17 -0.06 0.39 -0.51 4.01 4.00 1zryA9 LYS 76 H 0.48 0.06 0.19 -0.55 8.42 8.60 1zryA9 LYS 76 HA 0.02 0.23 0.79 -0.75 4.32 4.61 1zryA9 LYS 76 HB2 0.17 -0.00 0.04 -0.04 1.87 2.05 1zryA9 LYS 76 HB3 0.16 -0.02 -0.00 -0.04 1.79 1.89 1zryA9 LYS 76 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1zryA9 LYS 76 HG3 -0.04 -0.06 0.11 -0.04 1.46 1.43 1zryA9 LYS 76 HD2 0.01 0.07 0.08 -0.04 1.69 1.81 1zryA9 LYS 76 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1zryA9 LYS 76 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 1zryA9 LYS 76 HE3 -0.01 0.02 0.05 -0.04 2.99 3.01 1zryA9 LYS 77 H -0.15 0.28 0.16 -0.55 8.42 8.16 1zryA9 LYS 77 HA -0.62 0.08 0.76 -0.75 4.32 3.78 1zryA9 LYS 77 HB2 -0.14 0.06 -0.22 -0.04 1.87 1.53 1zryA9 LYS 77 HB3 -0.11 0.02 0.05 -0.04 1.79 1.72 1zryA9 LYS 77 HG2 -0.15 0.02 0.02 -0.04 1.46 1.31 1zryA9 LYS 77 HG3 -0.06 -0.10 0.06 -0.04 1.46 1.32 1zryA9 LYS 77 HD2 -0.07 -0.02 -0.17 -0.04 1.69 1.39 1zryA9 LYS 77 HD3 -0.09 -0.04 -0.50 -0.04 1.68 1.00 1zryA9 LYS 77 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 1zryA9 LYS 77 HE3 -0.02 0.10 0.14 -0.04 2.99 3.16 1zryA9 LEU 78 H -0.36 0.25 0.16 -0.55 8.37 7.88 1zryA9 LEU 78 HA -0.10 0.16 0.81 -0.75 4.35 4.48 1zryA9 LEU 78 HB2 -0.11 -0.02 0.05 -0.04 1.64 1.52 1zryA9 LEU 78 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.53 1zryA9 LEU 78 HG -0.10 0.18 -0.33 -0.04 1.64 1.34 1zryA9 LEU 78 HD13 -0.09 -0.04 -0.19 -0.04 0.93 0.57 1zryA9 LEU 78 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 1zryA9 LYS 79 H -0.05 0.30 0.10 -0.55 8.42 8.21 1zryA9 LYS 79 HA -0.05 0.04 0.59 -0.75 4.32 4.15 1zryA9 LYS 79 HB2 -0.03 0.06 -0.19 -0.04 1.87 1.67 1zryA9 LYS 79 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 1zryA9 LYS 79 HG2 -0.03 -0.03 -0.33 -0.04 1.46 1.03 1zryA9 LYS 79 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.33 1zryA9 LYS 79 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1zryA9 LYS 79 HD3 0.04 0.07 -0.01 -0.04 1.68 1.74 1zryA9 LYS 79 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1zryA9 LYS 79 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1zryA9 CYS 80 H -0.04 0.06 0.02 -0.55 8.50 7.99 1zryA9 CYS 80 HA -0.02 0.21 0.87 -0.75 4.58 4.88 1zryA9 CYS 80 HB2 -0.02 0.10 0.04 -0.04 2.97 3.05 1zryA9 CYS 80 HB3 -0.01 -0.17 0.20 -0.04 2.97 2.95 1zryA9 THR 81 H -0.01 0.11 0.19 -0.55 8.28 8.02 1zryA9 THR 81 HA -0.00 0.16 0.66 -0.75 4.39 4.46 1zryA9 THR 81 HB 0.09 -0.04 0.12 -0.04 4.32 4.46 1zryA9 THR 81 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 1zryA9 VAL 82 H -0.02 0.25 0.07 -0.55 8.24 7.99 1zryA9 VAL 82 HA -0.24 0.16 0.71 -0.75 4.13 4.00 1zryA9 VAL 82 HB -0.51 0.01 0.11 -0.04 2.12 1.69 1zryA9 VAL 82 HG13 -0.26 -0.02 -0.10 -0.04 0.97 0.54 1zryA9 VAL 82 HG23 0.00 0.04 0.09 -0.04 0.95 1.04 1zryA9 HIS 83 H 0.11 0.14 -0.34 -0.55 8.41 7.77 1zryA9 HIS 83 HA -0.07 0.16 0.66 -0.75 4.63 4.62 1zryA9 HIS 83 HB2 -0.04 -0.00 0.13 -0.04 3.26 3.31 1zryA9 HIS 83 HB3 -0.04 0.02 0.04 -0.04 3.20 3.17 1zryA9 HIS 83 HD2 -0.07 0.02 -0.06 -0.04 6.97 6.81 1zryA9 HIS 83 HE1 -0.03 -0.03 -0.07 -0.04 7.75 7.57 1zryA9 LEU 84 H 0.04 0.31 0.18 -0.55 8.37 8.35 1zryA9 LEU 84 HA -0.25 0.16 0.61 -0.75 4.35 4.11 1zryA9 LEU 84 HB2 -0.35 0.10 -0.30 -0.04 1.64 1.04 1zryA9 LEU 84 HB3 -0.10 0.03 -0.09 -0.04 1.64 1.44 1zryA9 LEU 84 HG -0.12 -0.11 -0.11 -0.04 1.64 1.25 1zryA9 LEU 84 HD13 -0.29 0.00 -0.30 -0.04 0.93 0.31 1zryA9 LEU 84 HD23 0.04 0.05 -0.57 -0.04 0.89 0.36 1zryA9 ALA 85 H -0.07 0.11 0.11 -0.55 8.40 8.01 1zryA9 ALA 85 HA 0.05 0.21 0.82 -0.75 4.34 4.66 1zryA9 ALA 85 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1zryA9 ASN 86 H -0.00 -0.00 0.15 -0.55 8.53 8.13 1zryA9 ASN 86 HA 0.02 0.22 0.71 -0.75 4.76 4.96 1zryA9 ASN 86 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 1zryA9 ASN 86 HB3 0.00 -0.10 0.17 -0.04 2.79 2.82 1zryA9 ASN 86 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 1zryA9 ASN 86 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 1zryA9 GLY 87 H -0.00 0.02 0.08 -0.55 8.43 7.98 1zryA9 GLY 87 HA2 0.05 0.13 0.39 -0.51 4.01 4.08 1zryA9 GLY 87 HA3 0.04 0.09 0.33 -0.51 4.01 3.96 1zryA9 LYS 88 H -0.05 0.11 0.07 -0.55 8.42 8.00 1zryA9 LYS 88 HA -0.01 0.14 0.61 -0.75 4.32 4.30 1zryA9 LYS 88 HB2 -0.04 0.08 -0.02 -0.04 1.87 1.85 1zryA9 LYS 88 HB3 -0.02 0.18 -0.01 -0.04 1.79 1.90 1zryA9 LYS 88 HG2 -0.02 -0.22 -0.12 -0.04 1.46 1.06 1zryA9 LYS 88 HG3 -0.06 -0.05 0.09 -0.04 1.46 1.40 1zryA9 LYS 88 HD2 -0.03 0.04 -0.06 -0.04 1.69 1.60 1zryA9 LYS 88 HD3 -0.02 0.08 -0.05 -0.04 1.68 1.65 1zryA9 LYS 88 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1zryA9 LYS 88 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1zryA9 LEU 89 H -0.05 0.21 0.13 -0.55 8.37 8.12 1zryA9 LEU 89 HA -0.28 0.25 0.94 -0.75 4.35 4.50 1zryA9 LEU 89 HB2 -0.32 0.03 -0.08 -0.04 1.64 1.23 1zryA9 LEU 89 HB3 -0.44 0.09 -0.06 -0.04 1.64 1.19 1zryA9 LEU 89 HG -0.18 -0.08 -0.06 -0.04 1.64 1.29 1zryA9 LEU 89 HD13 0.04 -0.00 0.01 -0.04 0.93 0.93 1zryA9 LEU 89 HD23 -0.42 0.01 -0.13 -0.04 0.89 0.31 1zryA9 VAL 90 H -0.27 0.43 0.24 -0.55 8.24 8.09 1zryA9 VAL 90 HA -0.09 0.10 0.60 -0.75 4.13 3.99 1zryA9 VAL 90 HB -0.07 0.10 -0.24 -0.04 2.12 1.87 1zryA9 VAL 90 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.65 1zryA9 VAL 90 HG23 -0.03 -0.00 -0.03 -0.04 0.95 0.84 1zryA9 THR 91 H -0.06 0.26 0.17 -0.55 8.28 8.09 1zryA9 THR 91 HA -0.05 0.19 0.90 -0.75 4.39 4.68 1zryA9 THR 91 HB -0.07 0.04 0.09 -0.04 4.32 4.34 1zryA9 THR 91 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.03 1zryA9 LYS 92 H -0.01 0.17 0.12 -0.55 8.42 8.15 1zryA9 LYS 92 HA -0.01 0.08 0.48 -0.75 4.32 4.12 1zryA9 LYS 92 HB2 -0.00 0.03 0.07 -0.04 1.87 1.93 1zryA9 LYS 92 HB3 0.00 0.03 0.08 -0.04 1.79 1.87 1zryA9 LYS 92 HG2 -0.00 -0.10 0.21 -0.04 1.46 1.52 1zryA9 LYS 92 HG3 -0.01 0.04 0.12 -0.04 1.46 1.57 1zryA9 LYS 92 HD2 -0.00 0.03 0.05 -0.04 1.69 1.72 1zryA9 LYS 92 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 1zryA9 LYS 92 HE2 0.05 -0.01 0.05 -0.04 2.99 3.05 1zryA9 LYS 92 HE3 0.04 -0.06 0.13 -0.04 2.99 3.05 1zryA9 SER 93 H -0.01 0.41 0.18 -0.55 8.46 8.49 1zryA9 SER 93 HA -0.01 0.14 0.66 -0.75 4.49 4.53 1zryA9 SER 93 HB2 -0.01 0.19 0.18 -0.04 3.95 4.27 1zryA9 SER 93 HB3 0.01 -0.11 0.05 -0.04 3.93 3.84 1zryA9 GLU 94 H -0.01 0.22 -0.12 -0.55 8.60 8.14 1zryA9 GLU 94 HA -0.00 0.09 0.48 -0.75 4.29 4.10 1zryA9 GLU 94 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1zryA9 GLU 94 HB3 -0.01 0.03 0.16 -0.04 1.99 2.14 1zryA9 GLU 94 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1zryA9 GLU 94 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 1zryA9 LYS 95 H 0.01 0.47 -0.07 -0.55 8.42 8.28 1zryA9 LYS 95 HA -0.03 0.09 0.32 -0.75 4.32 3.95 1zryA9 LYS 95 HB2 0.00 0.19 -0.06 -0.04 1.87 1.96 1zryA9 LYS 95 HB3 0.06 -0.11 -0.18 -0.04 1.79 1.52 1zryA9 LYS 95 HG2 0.05 -0.04 -0.10 -0.04 1.46 1.33 1zryA9 LYS 95 HG3 0.02 -0.03 -0.16 -0.04 1.46 1.25 1zryA9 LYS 95 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1zryA9 LYS 95 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.56 1zryA9 LYS 95 HE2 -0.04 0.09 0.11 -0.04 2.99 3.11 1zryA9 LYS 95 HE3 -0.06 -0.00 0.04 -0.04 2.99 2.93 1zryA9 PHE 96 H 0.14 0.18 -0.03 -0.55 8.34 8.08 1zryA9 PHE 96 HA -0.08 0.22 0.82 -0.75 4.62 4.83 1zryA9 PHE 96 HB2 -0.10 -0.08 0.15 -0.04 3.15 3.08 1zryA9 PHE 96 HB3 -0.26 0.02 0.16 -0.04 3.06 2.94 1zryA9 PHE 96 HD2 -0.13 -0.03 -0.11 -0.04 7.28 6.97 1zryA9 PHE 96 HE2 0.18 -0.07 -0.01 -0.04 7.38 7.44 1zryA9 PHE 96 HZ 0.31 -0.09 0.08 -0.04 7.32 7.57 1zryA9 SER 97 H -0.08 0.35 0.00 -0.55 8.46 8.19 1zryA9 SER 97 HA -0.00 0.11 0.76 -0.75 4.49 4.60 1zryA9 SER 97 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1zryA9 SER 97 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.90 1zryA9 HIS 98 H 0.08 0.24 0.13 -0.55 8.41 8.32 1zryA9 HIS 98 HA 0.03 0.08 0.95 -0.75 4.63 4.94 1zryA9 HIS 98 HB2 0.07 0.01 0.12 -0.04 3.26 3.42 1zryA9 HIS 98 HB3 0.05 0.04 -0.03 -0.04 3.20 3.22 1zryA9 HIS 98 HD2 0.15 0.01 -0.07 -0.04 6.97 7.01 1zryA9 HIS 98 HE1 -0.04 0.09 -0.12 -0.04 7.75 7.64 1zryA9 GLU 99 H 0.08 0.60 0.20 -0.55 8.60 8.93 1zryA9 GLU 99 HA 0.04 0.05 0.54 -0.75 4.29 4.16 1zryA9 GLU 99 HB2 0.02 0.08 0.17 -0.04 2.09 2.32 1zryA9 GLU 99 HB3 0.01 -0.20 0.26 -0.04 1.99 2.02 1zryA9 GLU 99 HG2 -0.00 -0.10 -0.10 -0.04 2.34 2.09 1zryA9 GLU 99 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1zryA9 GLN 100 H 0.02 0.17 0.12 -0.55 8.47 8.23 1zryA9 GLN 100 HA 0.04 0.16 0.53 -0.75 4.36 4.33 1zryA9 GLN 100 HB2 0.06 0.09 0.05 -0.04 2.15 2.32 1zryA9 GLN 100 HB3 0.03 -0.01 0.19 -0.04 2.02 2.19 1zryA9 GLN 100 HG2 0.09 -0.02 0.09 -0.04 2.40 2.52 1zryA9 GLN 100 HG3 0.22 0.01 -0.01 -0.04 2.39 2.57 1zryA9 GLN 100 HE21 0.09 -0.04 0.04 -0.04 6.97 7.02 1zryA9 GLN 100 HE22 0.05 0.45 0.18 -0.04 7.69 8.33 1zryA9 GLU 101 H -0.02 0.16 -0.38 -0.55 8.60 7.81 1zryA9 GLU 101 HA -0.05 0.13 0.62 -0.75 4.29 4.23 1zryA9 GLU 101 HB2 -0.02 -0.07 0.02 -0.04 2.09 1.97 1zryA9 GLU 101 HB3 -0.03 0.25 0.07 -0.04 1.99 2.23 1zryA9 GLU 101 HG2 -0.04 -0.00 -0.18 -0.04 2.34 2.07 1zryA9 GLU 101 HG3 -0.03 -0.00 -0.03 -0.04 2.34 2.23 1zryA9 VAL 102 H -0.14 0.44 0.11 -0.55 8.24 8.10 1zryA9 VAL 102 HA -0.24 0.02 0.84 -0.75 4.13 4.00 1zryA9 VAL 102 HB -0.28 -0.08 -0.16 -0.04 2.12 1.56 1zryA9 VAL 102 HG13 -0.61 0.04 0.00 -0.04 0.97 0.36 1zryA9 VAL 102 HG23 -0.68 0.01 -0.16 -0.04 0.95 0.08 1zryA9 LYS 103 H -0.13 0.48 0.28 -0.55 8.42 8.50 1zryA9 LYS 103 HA -0.03 0.13 0.81 -0.75 4.32 4.47 1zryA9 LYS 103 HB2 0.04 0.03 0.09 -0.04 1.87 1.99 1zryA9 LYS 103 HB3 0.02 -0.07 0.10 -0.04 1.79 1.79 1zryA9 LYS 103 HG2 -0.03 0.02 -0.31 -0.04 1.46 1.09 1zryA9 LYS 103 HG3 -0.03 0.05 -0.15 -0.04 1.46 1.29 1zryA9 LYS 103 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.56 1zryA9 LYS 103 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.60 1zryA9 LYS 103 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1zryA9 LYS 103 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 1zryA9 GLY 104 H 0.04 0.12 0.13 -0.55 8.43 8.18 1zryA9 GLY 104 HA2 0.11 0.15 0.30 -0.51 4.01 4.06 1zryA9 GLY 104 HA3 0.08 -0.01 0.35 -0.51 4.01 3.92 1zryA9 ASN 105 H 0.15 0.02 -0.12 -0.55 8.53 8.02 1zryA9 ASN 105 HA 0.12 0.22 0.81 -0.75 4.76 5.16 1zryA9 ASN 105 HB2 -0.02 0.04 0.25 -0.04 2.88 3.11 1zryA9 ASN 105 HB3 0.01 0.05 -0.04 -0.04 2.79 2.77 1zryA9 ASN 105 HD21 0.06 0.00 0.04 -0.04 7.03 7.08 1zryA9 ASN 105 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 1zryA9 GLU 106 H 0.36 0.57 -0.17 -0.55 8.60 8.82 1zryA9 GLU 106 HA 0.36 0.08 0.71 -0.75 4.29 4.68 1zryA9 GLU 106 HB2 0.13 0.10 -0.11 -0.04 2.09 2.17 1zryA9 GLU 106 HB3 0.11 -0.10 -0.02 -0.04 1.99 1.94 1zryA9 GLU 106 HG2 0.08 -0.03 -0.32 -0.04 2.34 2.03 1zryA9 GLU 106 HG3 0.15 0.07 -0.03 -0.04 2.34 2.49 1zryA9 MET 107 H 0.23 0.60 0.27 -0.55 8.47 9.02 1zryA9 MET 107 HA -0.23 0.03 0.98 -0.75 4.52 4.54 1zryA9 MET 107 HB2 -1.18 0.05 -0.02 -0.04 2.15 0.95 1zryA9 MET 107 HB3 -0.18 0.04 0.16 -0.04 2.03 2.01 1zryA9 MET 107 HG2 -0.15 -0.04 -0.20 -0.04 2.63 2.20 1zryA9 MET 107 HG3 -0.31 0.01 -0.07 -0.04 2.56 2.15 1zryA9 MET 107 HE3 -0.96 0.01 -0.13 -0.04 2.10 0.98 1zryA9 VAL 108 H -0.07 0.48 0.18 -0.55 8.24 8.28 1zryA9 VAL 108 HA -0.02 0.20 0.85 -0.75 4.13 4.40 1zryA9 VAL 108 HB 0.01 -0.03 -0.14 -0.04 2.12 1.92 1zryA9 VAL 108 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.92 1zryA9 VAL 108 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 1zryA9 GLU 109 H -0.06 0.23 -0.04 -0.55 8.60 8.19 1zryA9 GLU 109 HA -0.03 -0.09 0.45 -0.75 4.29 3.85 1zryA9 GLU 109 HB2 -0.06 0.05 0.03 -0.04 2.09 2.07 1zryA9 GLU 109 HB3 -0.04 0.02 0.05 -0.04 1.99 1.97 1zryA9 GLU 109 HG2 -0.03 -0.08 -0.03 -0.04 2.34 2.16 1zryA9 GLU 109 HG3 -0.09 -0.04 -0.15 -0.04 2.34 2.02 1zryA9 THR 110 H -0.01 0.24 0.13 -0.55 8.28 8.08 1zryA9 THR 110 HA -0.03 0.20 0.85 -0.75 4.39 4.65 1zryA9 THR 110 HB 0.00 -0.09 0.20 -0.04 4.32 4.39 1zryA9 THR 110 HG23 0.00 0.00 -0.06 -0.04 1.22 1.12 1zryA9 ILE 111 H -0.07 0.24 0.19 -0.55 8.25 8.06 1zryA9 ILE 111 HA 0.03 0.16 1.06 -0.75 4.18 4.68 1zryA9 ILE 111 HB -0.73 0.07 0.06 -0.04 1.89 1.25 1zryA9 ILE 111 HG12 -0.23 0.03 -0.03 -0.04 1.49 1.21 1zryA9 ILE 111 HG13 -0.19 -0.09 0.13 -0.04 1.21 1.02 1zryA9 ILE 111 HG23 -0.18 0.01 -0.12 -0.04 0.93 0.60 1zryA9 ILE 111 HD13 -0.23 0.01 -0.21 -0.04 0.88 0.41 1zryA9 THR 112 H 0.29 0.58 0.42 -0.55 8.28 9.02 1zryA9 THR 112 HA 0.20 0.13 1.06 -0.75 4.39 5.03 1zryA9 THR 112 HB 0.06 0.08 0.20 -0.04 4.32 4.62 1zryA9 THR 112 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 1zryA9 PHE 113 H 0.23 0.58 0.39 -0.55 8.34 8.99 1zryA9 PHE 113 HA -0.59 0.15 0.79 -0.75 4.62 4.22 1zryA9 PHE 113 HB2 -0.67 0.02 0.03 -0.04 3.15 2.50 1zryA9 PHE 113 HB3 -0.83 0.01 0.11 -0.04 3.06 2.31 1zryA9 PHE 113 HD2 -0.46 -0.00 0.02 -0.04 7.28 6.80 1zryA9 PHE 113 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.33 1zryA9 PHE 113 HZ -0.06 0.10 0.02 -0.04 7.32 7.34 1zryA9 GLY 114 H -2.11 0.11 0.14 -0.55 8.43 6.02 1zryA9 GLY 114 HA2 -0.50 0.07 0.40 -0.51 4.01 3.48 1zryA9 GLY 114 HA3 -0.82 0.04 0.33 -0.51 4.01 3.05 1zryA9 GLY 115 H -0.13 -0.02 -0.24 -0.55 8.43 7.49 1zryA9 GLY 115 HA2 -0.06 0.16 0.54 -0.51 4.01 4.14 1zryA9 GLY 115 HA3 -0.05 0.01 0.36 -0.51 4.01 3.83 1zryA9 VAL 116 H 0.04 0.31 0.06 -0.55 8.24 8.10 1zryA9 VAL 116 HA 0.09 0.13 0.49 -0.75 4.13 4.09 1zryA9 VAL 116 HB 0.28 -0.06 -0.02 -0.04 2.12 2.27 1zryA9 VAL 116 HG13 0.16 -0.00 0.09 -0.04 0.97 1.17 1zryA9 VAL 116 HG23 0.07 0.01 -0.38 -0.04 0.95 0.61 1zryA9 THR 117 H 0.11 0.21 0.20 -0.55 8.28 8.25 1zryA9 THR 117 HA 0.14 0.27 0.98 -0.75 4.39 5.02 1zryA9 THR 117 HB 0.04 -0.05 0.02 -0.04 4.32 4.30 1zryA9 THR 117 HG23 0.02 0.02 -0.22 -0.04 1.22 1.00 1zryA9 LEU 118 H -0.06 0.68 0.33 -0.55 8.37 8.77 1zryA9 LEU 118 HA -0.05 -0.06 0.85 -0.75 4.35 4.33 1zryA9 LEU 118 HB2 -0.19 0.03 0.07 -0.04 1.64 1.51 1zryA9 LEU 118 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.47 1zryA9 LEU 118 HG -0.34 0.07 -0.07 -0.04 1.64 1.26 1zryA9 LEU 118 HD13 -0.21 -0.01 -0.31 -0.04 0.93 0.36 1zryA9 LEU 118 HD23 -1.19 0.01 -0.12 -0.04 0.89 -0.45 1zryA9 ILE 119 H -0.04 0.05 -0.03 -0.55 8.25 7.67 1zryA9 ILE 119 HA -0.04 0.19 0.71 -0.75 4.18 4.29 1zryA9 ILE 119 HB -0.03 -0.08 0.03 -0.04 1.89 1.77 1zryA9 ILE 119 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.39 1zryA9 ILE 119 HG13 -0.04 0.09 -0.05 -0.04 1.21 1.17 1zryA9 ILE 119 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.67 1zryA9 ILE 119 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1zryA9 ARG 120 H -0.07 0.31 -0.33 -0.55 8.46 7.81 1zryA9 ARG 120 HA -0.08 -0.02 0.21 -0.75 4.34 3.69 1zryA9 ARG 120 HB2 -0.12 -0.08 0.01 -0.04 1.90 1.68 1zryA9 ARG 120 HB3 -0.08 -0.05 -0.13 -0.04 1.80 1.51 1zryA9 ARG 120 HG2 -0.10 -0.03 -0.10 -0.04 1.67 1.40 1zryA9 ARG 120 HG3 -0.06 0.00 -0.23 -0.04 1.67 1.34 1zryA9 ARG 120 HD2 -0.05 0.07 -0.14 -0.04 3.22 3.06 1zryA9 ARG 120 HD3 -0.09 -0.05 -0.09 -0.04 3.22 2.95 1zryA9 ARG 121 H -0.08 0.48 0.40 -0.55 8.46 8.71 1zryA9 ARG 121 HA -0.00 0.25 1.05 -0.75 4.34 4.88 1zryA9 ARG 121 HB2 -0.06 0.05 -0.04 -0.04 1.90 1.81 1zryA9 ARG 121 HB3 -0.18 0.07 0.29 -0.04 1.80 1.95 1zryA9 ARG 121 HG2 0.00 -0.07 -0.17 -0.04 1.67 1.39 1zryA9 ARG 121 HG3 0.04 0.02 0.00 -0.04 1.67 1.69 1zryA9 ARG 121 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.10 1zryA9 ARG 121 HD3 -0.30 -0.04 -0.00 -0.04 3.22 2.84 1zryA9 SER 122 H 0.09 0.66 0.34 -0.55 8.46 9.01 1zryA9 SER 122 HA 0.31 0.22 0.76 -0.75 4.49 5.03 1zryA9 SER 122 HB2 0.32 -0.09 -0.54 -0.04 3.95 3.60 1zryA9 SER 122 HB3 0.15 -0.04 -0.26 -0.04 3.93 3.74 1zryA9 LYS 123 H 0.28 0.55 0.17 -0.55 8.42 8.86 1zryA9 LYS 123 HA 0.29 0.11 0.82 -0.75 4.32 4.79 1zryA9 LYS 123 HB2 -0.02 0.07 0.01 -0.04 1.87 1.89 1zryA9 LYS 123 HB3 0.09 0.01 -0.03 -0.04 1.79 1.82 1zryA9 LYS 123 HG2 -0.03 0.16 0.16 -0.04 1.46 1.70 1zryA9 LYS 123 HG3 -0.09 -0.08 0.03 -0.04 1.46 1.28 1zryA9 LYS 123 HD2 -0.32 0.00 -0.03 -0.04 1.69 1.30 1zryA9 LYS 123 HD3 -1.12 -0.00 -0.01 -0.04 1.68 0.50 1zryA9 LYS 123 HE2 -0.57 0.07 0.01 -0.04 2.99 2.47 1zryA9 LYS 123 HE3 -0.26 -0.05 -0.00 -0.04 2.99 2.64 1zryA9 ARG 124 H 0.06 0.35 0.11 -0.55 8.46 8.44 1zryA9 ARG 124 HA -0.56 0.17 0.70 -0.75 4.34 3.90 1zryA9 ARG 124 HB2 -0.79 -0.06 0.09 -0.04 1.90 1.10 1zryA9 ARG 124 HB3 -0.31 0.00 0.29 -0.04 1.80 1.74 1zryA9 ARG 124 HG2 -1.74 0.07 0.10 -0.04 1.67 0.06 1zryA9 ARG 124 HG3 -0.65 0.04 0.12 -0.04 1.67 1.14 1zryA9 ARG 124 HD2 -0.31 -0.03 -0.11 -0.04 3.22 2.73 1zryA9 ARG 124 HD3 -0.47 0.04 0.02 -0.04 3.22 2.77 1zryA9 VAL 125 H -0.17 0.17 0.18 -0.55 8.24 7.87 1zryA9 VAL 125 HA -0.11 0.20 0.62 -0.75 4.13 4.08 1zryA9 VAL 125 HB -0.07 0.02 0.06 -0.04 2.12 2.08 1zryA9 VAL 125 HG13 -0.07 -0.00 0.04 -0.04 0.97 0.90 1zryA9 VAL 125 HG23 -0.10 0.00 -0.24 -0.04 0.95 0.58