============================================================================= 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 -1.455 -7.469 -5.272 -99.200 -91.000 TRP 6 1.040 6.314 -6.257 -6.386 -99.200 -91.000 TRP6 6 1.020 5.748 -5.784 -8.666 -99.200 -91.000 TYR 9 0.840 10.403 3.776 -12.223 -99.200 -91.000 TYR 14 0.840 4.510 9.275 -1.662 -99.200 -91.000 PHE 17 1.000 -0.512 8.535 -0.266 -99.200 -91.000 PHE 47 1.000 -1.954 -14.168 -0.858 -99.200 -91.000 PHE 62 1.000 -2.598 -9.445 5.043 -99.200 -91.000 HIS 83 0.900 -12.403 -14.554 -0.409 -99.200 -91.000 PHE 96 1.000 -10.633 7.174 2.348 -99.200 -91.000 HIS 98 0.900 -8.592 -1.560 -0.974 -99.200 -91.000 PHE 113 1.000 -5.757 8.395 0.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zryA10 ALA 1 HA -0.16 -0.07 0.20 -0.75 4.34 3.55 1zryA10 ALA 1 HB3 0.11 -0.03 0.00 -0.04 1.41 1.45 1zryA10 PHE 2 H 0.15 0.05 0.05 -0.55 8.34 8.04 1zryA10 PHE 2 HA -0.01 0.15 0.41 -0.75 4.62 4.41 1zryA10 PHE 2 HB2 0.16 -0.05 0.00 -0.04 3.15 3.23 1zryA10 PHE 2 HB3 0.02 0.01 -0.03 -0.04 3.06 3.02 1zryA10 PHE 2 HD2 -0.07 -0.01 -0.02 -0.04 7.28 7.14 1zryA10 PHE 2 HE2 -0.08 0.00 -0.04 -0.04 7.38 7.22 1zryA10 PHE 2 HZ -0.05 0.09 -0.05 -0.04 7.32 7.27 1zryA10 SER 3 H 0.34 -0.03 -0.12 -0.55 8.46 8.10 1zryA10 SER 3 HA 0.22 0.05 0.17 -0.75 4.49 4.18 1zryA10 SER 3 HB2 0.08 0.00 0.04 -0.04 3.95 4.03 1zryA10 SER 3 HB3 0.13 -0.07 0.03 -0.04 3.93 3.98 1zryA10 GLY 4 H 0.29 0.32 0.50 -0.55 8.43 9.00 1zryA10 GLY 4 HA2 0.01 -0.02 0.39 -0.51 4.01 3.87 1zryA10 GLY 4 HA3 -0.04 0.10 0.40 -0.51 4.01 3.96 1zryA10 THR 5 H -0.25 0.12 0.24 -0.55 8.28 7.84 1zryA10 THR 5 HA 0.08 0.27 1.05 -0.75 4.39 5.05 1zryA10 THR 5 HB -0.03 0.00 0.10 -0.04 4.32 4.35 1zryA10 THR 5 HG23 -0.13 -0.03 0.08 -0.04 1.22 1.10 1zryA10 TRP 6 H 0.21 0.70 0.31 -0.55 7.97 8.64 1zryA10 TRP 6 HA 0.04 0.17 0.68 -0.75 4.62 4.76 1zryA10 TRP 6 HB2 0.06 -0.02 -0.03 -0.04 3.23 3.21 1zryA10 TRP 6 HB3 0.06 -0.03 -0.20 -0.04 3.23 3.02 1zryA10 TRP 6 HD1 0.08 0.00 -0.42 -0.04 7.22 6.85 1zryA10 TRP 6 HE1 0.08 0.37 -0.22 -0.04 10.20 10.39 1zryA10 TRP 6 HE3 0.05 -0.06 -0.59 -0.04 7.59 6.95 1zryA10 TRP 6 HZ2 -0.02 0.29 -0.12 -0.04 7.44 7.55 1zryA10 TRP 6 HZ3 0.02 -0.02 -0.22 -0.04 7.13 6.86 1zryA10 TRP 6 HH2 -0.02 0.06 -0.17 -0.04 7.19 7.02 1zryA10 GLN 7 H 0.18 0.62 0.20 -0.55 8.47 8.93 1zryA10 GLN 7 HA 0.14 0.23 0.97 -0.75 4.36 4.94 1zryA10 GLN 7 HB2 0.07 0.02 0.18 -0.04 2.15 2.37 1zryA10 GLN 7 HB3 0.08 0.09 0.02 -0.04 2.02 2.18 1zryA10 GLN 7 HG2 0.06 0.07 -0.02 -0.04 2.40 2.46 1zryA10 GLN 7 HG3 0.04 -0.11 -0.22 -0.04 2.39 2.05 1zryA10 GLN 7 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.87 1zryA10 GLN 7 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1zryA10 VAL 8 H 0.14 0.35 0.13 -0.55 8.24 8.30 1zryA10 VAL 8 HA 0.16 0.08 0.61 -0.75 4.13 4.22 1zryA10 VAL 8 HB 0.09 -0.04 -0.01 -0.04 2.12 2.11 1zryA10 VAL 8 HG13 0.08 0.04 0.10 -0.04 0.97 1.14 1zryA10 VAL 8 HG23 0.03 0.03 -0.17 -0.04 0.95 0.80 1zryA10 TYR 9 H 0.21 0.45 0.50 -0.55 8.29 8.90 1zryA10 TYR 9 HA 0.03 0.16 0.85 -0.75 4.56 4.84 1zryA10 TYR 9 HB2 0.02 -0.03 0.13 -0.04 3.06 3.14 1zryA10 TYR 9 HB3 0.04 0.04 0.06 -0.04 2.98 3.08 1zryA10 TYR 9 HD2 0.04 0.03 0.03 -0.04 7.15 7.20 1zryA10 TYR 9 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.76 1zryA10 ALA 10 H -0.35 0.34 0.35 -0.55 8.40 8.19 1zryA10 ALA 10 HA -0.28 0.13 0.80 -0.75 4.34 4.23 1zryA10 ALA 10 HB3 -1.00 0.03 -0.01 -0.04 1.41 0.39 1zryA10 GLN 11 H -0.10 0.32 0.26 -0.55 8.47 8.41 1zryA10 GLN 11 HA -0.07 0.10 0.65 -0.75 4.36 4.28 1zryA10 GLN 11 HB2 0.16 -0.08 -0.04 -0.04 2.15 2.15 1zryA10 GLN 11 HB3 0.01 0.07 0.22 -0.04 2.02 2.28 1zryA10 GLN 11 HG2 0.23 0.04 -0.04 -0.04 2.40 2.59 1zryA10 GLN 11 HG3 0.01 0.05 -0.56 -0.04 2.39 1.85 1zryA10 GLN 11 HE21 -0.12 0.05 -0.00 -0.04 6.97 6.86 1zryA10 GLN 11 HE22 -0.22 0.24 0.03 -0.04 7.69 7.70 1zryA10 GLU 12 H -0.07 0.53 0.18 -0.55 8.60 8.69 1zryA10 GLU 12 HA -0.03 0.16 0.58 -0.75 4.29 4.24 1zryA10 GLU 12 HB2 -0.07 0.09 0.25 -0.04 2.09 2.32 1zryA10 GLU 12 HB3 -0.05 -0.06 0.24 -0.04 1.99 2.08 1zryA10 GLU 12 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.26 1zryA10 GLU 12 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1zryA10 ASN 13 H -0.03 0.19 0.16 -0.55 8.53 8.30 1zryA10 ASN 13 HA 0.04 0.20 0.76 -0.75 4.76 5.01 1zryA10 ASN 13 HB2 0.01 0.11 0.30 -0.04 2.88 3.25 1zryA10 ASN 13 HB3 0.03 -0.03 0.18 -0.04 2.79 2.93 1zryA10 ASN 13 HD21 -0.01 0.02 0.10 -0.04 7.03 7.10 1zryA10 ASN 13 HD22 -0.01 0.04 0.02 -0.04 7.74 7.74 1zryA10 TYR 14 H 0.15 0.40 -0.22 -0.55 8.29 8.07 1zryA10 TYR 14 HA 0.06 0.06 0.31 -0.75 4.56 4.24 1zryA10 TYR 14 HB2 -0.03 0.04 0.01 -0.04 3.06 3.04 1zryA10 TYR 14 HB3 0.02 0.04 0.02 -0.04 2.98 3.02 1zryA10 TYR 14 HD2 0.04 -0.06 -0.09 -0.04 7.15 7.00 1zryA10 TYR 14 HE2 0.08 -0.00 -0.12 -0.04 6.85 6.77 1zryA10 GLU 15 H 0.17 0.13 -0.11 -0.55 8.60 8.24 1zryA10 GLU 15 HA 0.16 0.11 0.34 -0.75 4.29 4.15 1zryA10 GLU 15 HB2 0.08 0.01 0.07 -0.04 2.09 2.21 1zryA10 GLU 15 HB3 0.07 -0.00 -0.02 -0.04 1.99 2.00 1zryA10 GLU 15 HG2 0.05 0.03 -0.06 -0.04 2.34 2.32 1zryA10 GLU 15 HG3 0.07 0.02 0.05 -0.04 2.34 2.43 1zryA10 GLU 16 H 0.12 0.12 -0.60 -0.55 8.60 7.70 1zryA10 GLU 16 HA 0.07 0.19 0.65 -0.75 4.29 4.44 1zryA10 GLU 16 HB2 0.05 -0.05 0.04 -0.04 2.09 2.10 1zryA10 GLU 16 HB3 0.07 0.06 0.06 -0.04 1.99 2.14 1zryA10 GLU 16 HG2 0.03 0.01 0.04 -0.04 2.34 2.39 1zryA10 GLU 16 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.29 1zryA10 PHE 17 H 0.20 0.42 0.03 -0.55 8.34 8.44 1zryA10 PHE 17 HA 0.02 -0.06 0.30 -0.75 4.62 4.12 1zryA10 PHE 17 HB2 -0.21 -0.04 0.01 -0.04 3.15 2.87 1zryA10 PHE 17 HB3 -0.19 0.17 0.17 -0.04 3.06 3.17 1zryA10 PHE 17 HD2 -0.34 0.00 -0.14 -0.04 7.28 6.76 1zryA10 PHE 17 HE2 -0.16 0.02 -0.12 -0.04 7.38 7.07 1zryA10 PHE 17 HZ 0.05 -0.00 -0.10 -0.04 7.32 7.23 1zryA10 LEU 18 H 0.21 0.41 -0.47 -0.55 8.37 7.98 1zryA10 LEU 18 HA -0.08 0.00 0.38 -0.75 4.35 3.90 1zryA10 LEU 18 HB2 0.15 0.12 -0.02 -0.04 1.64 1.85 1zryA10 LEU 18 HB3 0.09 -0.02 0.08 -0.04 1.64 1.74 1zryA10 LEU 18 HG 0.48 -0.02 -0.10 -0.04 1.64 1.96 1zryA10 LEU 18 HD13 0.33 0.00 -0.08 -0.04 0.93 1.14 1zryA10 LEU 18 HD23 0.19 0.01 -0.13 -0.04 0.89 0.91 1zryA10 LYS 19 H -0.02 0.16 -0.57 -0.55 8.42 7.44 1zryA10 LYS 19 HA -0.00 0.18 0.80 -0.75 4.32 4.54 1zryA10 LYS 19 HB2 0.03 0.04 -0.10 -0.04 1.87 1.80 1zryA10 LYS 19 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 1zryA10 LYS 19 HG2 0.02 -0.06 0.00 -0.04 1.46 1.37 1zryA10 LYS 19 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1zryA10 LYS 19 HD2 0.01 -0.08 0.03 -0.04 1.69 1.61 1zryA10 LYS 19 HD3 0.01 0.05 0.12 -0.04 1.68 1.82 1zryA10 LYS 19 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 1zryA10 LYS 19 HE3 0.03 0.20 -0.11 -0.04 2.99 3.07 1zryA10 ALA 20 H -0.03 0.11 0.11 -0.55 8.40 8.04 1zryA10 ALA 20 HA -0.07 0.06 0.47 -0.75 4.34 4.04 1zryA10 ALA 20 HB3 -0.22 -0.02 0.08 -0.04 1.41 1.21 1zryA10 LEU 21 H -0.16 0.04 -0.15 -0.55 8.37 7.55 1zryA10 LEU 21 HA -0.11 0.07 0.47 -0.75 4.35 4.02 1zryA10 LEU 21 HB2 -0.08 -0.04 -0.08 -0.04 1.64 1.40 1zryA10 LEU 21 HB3 -0.15 -0.06 -0.00 -0.04 1.64 1.38 1zryA10 LEU 21 HG -0.20 0.01 -0.00 -0.04 1.64 1.41 1zryA10 LEU 21 HD13 -0.05 -0.03 -0.41 -0.04 0.93 0.39 1zryA10 LEU 21 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.67 1zryA10 ALA 22 H -0.05 0.08 -0.08 -0.55 8.40 7.80 1zryA10 ALA 22 HA -0.02 0.25 0.62 -0.75 4.34 4.43 1zryA10 ALA 22 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1zryA10 LEU 23 H -0.02 0.26 -0.33 -0.55 8.37 7.74 1zryA10 LEU 23 HA -0.00 0.16 0.74 -0.75 4.35 4.49 1zryA10 LEU 23 HB2 0.00 0.01 -0.10 -0.04 1.64 1.51 1zryA10 LEU 23 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 1zryA10 LEU 23 HG 0.00 0.06 -0.05 -0.04 1.64 1.61 1zryA10 LEU 23 HD13 -0.03 -0.03 -0.34 -0.04 0.93 0.49 1zryA10 LEU 23 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 1zryA10 PRO 24 HA 0.00 0.13 0.34 -0.51 4.44 4.41 1zryA10 PRO 24 HB2 0.01 -0.08 0.06 -0.04 2.28 2.22 1zryA10 PRO 24 HB3 0.00 0.10 0.11 -0.04 2.02 2.19 1zryA10 PRO 24 HG2 0.01 -0.09 0.06 -0.04 2.03 1.96 1zryA10 PRO 24 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 1zryA10 PRO 24 HD2 0.01 0.11 0.19 -0.04 3.68 3.94 1zryA10 PRO 24 HD3 0.00 0.22 0.19 -0.04 3.65 4.01 1zryA10 GLU 25 H 0.01 0.16 0.16 -0.55 8.60 8.39 1zryA10 GLU 25 HA 0.02 0.19 0.22 -0.75 4.29 3.95 1zryA10 GLU 25 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 1zryA10 GLU 25 HB3 0.01 0.06 0.15 -0.04 1.99 2.16 1zryA10 GLU 25 HG2 0.01 -0.08 0.11 -0.04 2.34 2.34 1zryA10 GLU 25 HG3 0.01 0.03 -0.10 -0.04 2.34 2.24 1zryA10 ASP 26 H 0.01 0.08 -0.18 -0.55 8.40 7.76 1zryA10 ASP 26 HA 0.01 0.09 0.49 -0.75 4.63 4.47 1zryA10 ASP 26 HB2 0.01 0.02 0.08 -0.04 2.71 2.77 1zryA10 ASP 26 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 1zryA10 LEU 27 H 0.02 0.27 -0.28 -0.55 8.37 7.83 1zryA10 LEU 27 HA 0.02 0.05 0.25 -0.75 4.35 3.92 1zryA10 LEU 27 HB2 0.02 0.02 0.04 -0.04 1.64 1.68 1zryA10 LEU 27 HB3 0.03 0.04 -0.17 -0.04 1.64 1.51 1zryA10 LEU 27 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 1zryA10 LEU 27 HD13 0.04 0.02 -0.00 -0.04 0.93 0.94 1zryA10 LEU 27 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1zryA10 ILE 28 H 0.03 0.26 -0.60 -0.55 8.25 7.40 1zryA10 ILE 28 HA 0.08 0.06 0.29 -0.75 4.18 3.86 1zryA10 ILE 28 HB 0.04 0.10 0.07 -0.04 1.89 2.06 1zryA10 ILE 28 HG12 0.06 0.19 0.03 -0.04 1.49 1.73 1zryA10 ILE 28 HG13 0.06 -0.08 -0.11 -0.04 1.21 1.03 1zryA10 ILE 28 HG23 0.09 -0.02 -0.03 -0.04 0.93 0.93 1zryA10 ILE 28 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 1zryA10 LYS 29 H 0.02 0.28 -0.15 -0.55 8.42 8.01 1zryA10 LYS 29 HA 0.00 -0.00 0.52 -0.75 4.32 4.09 1zryA10 LYS 29 HB2 0.01 0.01 0.19 -0.04 1.87 2.04 1zryA10 LYS 29 HB3 0.01 0.07 0.09 -0.04 1.79 1.92 1zryA10 LYS 29 HG2 0.00 -0.03 0.07 -0.04 1.46 1.47 1zryA10 LYS 29 HG3 0.00 -0.01 0.03 -0.04 1.46 1.45 1zryA10 LYS 29 HD2 -0.00 0.04 -0.12 -0.04 1.69 1.56 1zryA10 LYS 29 HD3 -0.01 -0.06 0.07 -0.04 1.68 1.64 1zryA10 LYS 29 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 1zryA10 LYS 29 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1zryA10 MET 30 H 0.01 0.35 -0.27 -0.55 8.47 8.02 1zryA10 MET 30 HA -0.00 0.10 0.40 -0.75 4.52 4.26 1zryA10 MET 30 HB2 0.02 0.00 0.10 -0.04 2.15 2.22 1zryA10 MET 30 HB3 0.01 0.00 0.09 -0.04 2.03 2.10 1zryA10 MET 30 HG2 0.01 0.06 -0.03 -0.04 2.63 2.63 1zryA10 MET 30 HG3 0.01 -0.03 -0.04 -0.04 2.56 2.46 1zryA10 MET 30 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1zryA10 ALA 31 H -0.02 0.25 -0.87 -0.55 8.40 7.21 1zryA10 ALA 31 HA 0.05 0.06 0.51 -0.75 4.34 4.21 1zryA10 ALA 31 HB3 0.17 0.01 -0.03 -0.04 1.41 1.51 1zryA10 ARG 32 H -0.06 0.63 0.15 -0.55 8.46 8.62 1zryA10 ARG 32 HA -1.28 0.07 0.48 -0.75 4.34 2.85 1zryA10 ARG 32 HB2 -0.17 -0.08 0.02 -0.04 1.90 1.63 1zryA10 ARG 32 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.70 1zryA10 ARG 32 HG2 -0.05 0.18 0.21 -0.04 1.67 1.97 1zryA10 ARG 32 HG3 -0.07 0.01 -0.08 -0.04 1.67 1.48 1zryA10 ARG 32 HD2 0.02 -0.10 -0.03 -0.04 3.22 3.07 1zryA10 ARG 32 HD3 0.06 0.01 -0.07 -0.04 3.22 3.18 1zryA10 ASP 33 H -0.11 0.29 -0.03 -0.55 8.40 8.00 1zryA10 ASP 33 HA -0.10 0.10 0.50 -0.75 4.63 4.38 1zryA10 ASP 33 HB2 -0.05 -0.06 0.13 -0.04 2.71 2.68 1zryA10 ASP 33 HB3 -0.04 0.13 0.16 -0.04 2.70 2.91 1zryA10 ILE 34 H -0.20 0.43 -1.02 -0.55 8.25 6.92 1zryA10 ILE 34 HA -0.03 0.07 0.66 -0.75 4.18 4.12 1zryA10 ILE 34 HB -0.04 0.20 -0.02 -0.04 1.89 1.99 1zryA10 ILE 34 HG12 -0.05 -0.19 -0.74 -0.04 1.49 0.48 1zryA10 ILE 34 HG13 0.01 0.07 -0.38 -0.04 1.21 0.86 1zryA10 ILE 34 HG23 0.02 -0.03 -0.21 -0.04 0.93 0.67 1zryA10 ILE 34 HD13 -0.00 0.03 -0.19 -0.04 0.88 0.68 1zryA10 LYS 35 H -0.01 0.17 -0.02 -0.55 8.42 8.01 1zryA10 LYS 35 HA 0.01 0.15 0.77 -0.75 4.32 4.50 1zryA10 LYS 35 HB2 0.01 -0.07 0.15 -0.04 1.87 1.92 1zryA10 LYS 35 HB3 0.04 0.18 0.11 -0.04 1.79 2.07 1zryA10 LYS 35 HG2 0.01 0.10 -0.11 -0.04 1.46 1.42 1zryA10 LYS 35 HG3 -0.03 0.05 -0.29 -0.04 1.46 1.14 1zryA10 LYS 35 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1zryA10 LYS 35 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 1zryA10 LYS 35 HE2 -0.06 -0.02 -0.47 -0.04 2.99 2.40 1zryA10 LYS 35 HE3 -0.02 -0.02 -0.16 -0.04 2.99 2.75 1zryA10 PRO 36 HA 0.05 0.10 0.38 -0.51 4.44 4.45 1zryA10 PRO 36 HB2 0.08 -0.02 -0.22 -0.04 2.28 2.07 1zryA10 PRO 36 HB3 0.06 -0.01 -0.27 -0.04 2.02 1.76 1zryA10 PRO 36 HG2 0.08 0.01 -0.07 -0.04 2.03 2.01 1zryA10 PRO 36 HG3 0.07 0.03 -0.14 -0.04 2.03 1.95 1zryA10 PRO 36 HD2 0.07 0.02 0.11 -0.04 3.68 3.85 1zryA10 PRO 36 HD3 0.05 0.35 0.11 -0.04 3.65 4.13 1zryA10 ILE 37 H 0.06 0.63 0.30 -0.55 8.25 8.68 1zryA10 ILE 37 HA 0.09 0.20 0.94 -0.75 4.18 4.66 1zryA10 ILE 37 HB 0.05 0.03 0.13 -0.04 1.89 2.06 1zryA10 ILE 37 HG12 0.07 0.06 -0.06 -0.04 1.49 1.51 1zryA10 ILE 37 HG13 0.04 -0.03 -0.01 -0.04 1.21 1.17 1zryA10 ILE 37 HG23 0.04 -0.02 0.15 -0.04 0.93 1.06 1zryA10 ILE 37 HD13 0.05 -0.03 -0.18 -0.04 0.88 0.67 1zryA10 VAL 38 H 0.16 0.67 0.30 -0.55 8.24 8.81 1zryA10 VAL 38 HA 0.11 0.21 0.93 -0.75 4.13 4.62 1zryA10 VAL 38 HB 0.22 0.03 0.09 -0.04 2.12 2.42 1zryA10 VAL 38 HG13 0.11 0.03 -0.05 -0.04 0.97 1.02 1zryA10 VAL 38 HG23 0.09 -0.02 -0.16 -0.04 0.95 0.83 1zryA10 GLU 39 H 0.12 0.64 0.26 -0.55 8.60 9.08 1zryA10 GLU 39 HA 0.16 0.22 1.02 -0.75 4.29 4.93 1zryA10 GLU 39 HB2 0.07 -0.03 -0.05 -0.04 2.09 2.04 1zryA10 GLU 39 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 1zryA10 GLU 39 HG2 0.06 0.02 0.06 -0.04 2.34 2.43 1zryA10 GLU 39 HG3 0.07 0.02 -0.38 -0.04 2.34 2.01 1zryA10 ILE 40 H 0.23 0.69 0.39 -0.55 8.25 9.01 1zryA10 ILE 40 HA 0.09 0.25 1.07 -0.75 4.18 4.84 1zryA10 ILE 40 HB 0.30 0.12 -0.05 -0.04 1.89 2.23 1zryA10 ILE 40 HG12 0.13 -0.02 -0.10 -0.04 1.49 1.45 1zryA10 ILE 40 HG13 0.14 -0.08 -0.24 -0.04 1.21 0.99 1zryA10 ILE 40 HG23 0.24 -0.03 -0.25 -0.04 0.93 0.84 1zryA10 ILE 40 HD13 0.22 0.01 -0.10 -0.04 0.88 0.97 1zryA10 GLN 41 H 0.03 0.75 0.38 -0.55 8.47 9.08 1zryA10 GLN 41 HA 0.01 0.09 0.82 -0.75 4.36 4.52 1zryA10 GLN 41 HB2 -0.00 0.03 -0.06 -0.04 2.15 2.07 1zryA10 GLN 41 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.01 1zryA10 GLN 41 HG2 -0.07 0.11 -0.22 -0.04 2.40 2.19 1zryA10 GLN 41 HG3 -0.03 0.00 0.06 -0.04 2.39 2.38 1zryA10 GLN 41 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.88 1zryA10 GLN 41 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 1zryA10 GLN 42 H -0.08 0.16 0.16 -0.55 8.47 8.17 1zryA10 GLN 42 HA -0.63 0.19 0.92 -0.75 4.36 4.09 1zryA10 GLN 42 HB2 -0.47 0.09 0.10 -0.04 2.15 1.82 1zryA10 GLN 42 HB3 -0.27 -0.05 0.07 -0.04 2.02 1.73 1zryA10 GLN 42 HG2 -0.06 -0.03 0.12 -0.04 2.40 2.39 1zryA10 GLN 42 HG3 -0.10 0.00 -0.09 -0.04 2.39 2.15 1zryA10 GLN 42 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1zryA10 GLN 42 HE22 0.03 0.03 0.00 -0.04 7.69 7.70 1zryA10 LYS 43 H -0.49 0.71 0.39 -0.55 8.42 8.48 1zryA10 LYS 43 HA -0.10 0.11 0.64 -0.75 4.32 4.21 1zryA10 LYS 43 HB2 -0.13 0.01 -0.05 -0.04 1.87 1.66 1zryA10 LYS 43 HB3 -0.06 -0.09 -0.11 -0.04 1.79 1.50 1zryA10 LYS 43 HG2 -0.09 0.12 -0.39 -0.04 1.46 1.06 1zryA10 LYS 43 HG3 -0.06 -0.01 -0.15 -0.04 1.46 1.19 1zryA10 LYS 43 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.55 1zryA10 LYS 43 HD3 -0.05 0.04 0.08 -0.04 1.68 1.72 1zryA10 LYS 43 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.84 1zryA10 LYS 43 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1zryA10 GLY 44 H -0.04 0.17 0.11 -0.55 8.43 8.12 1zryA10 GLY 44 HA2 -0.00 0.09 0.38 -0.51 4.01 3.97 1zryA10 GLY 44 HA3 -0.00 0.04 0.35 -0.51 4.01 3.88 1zryA10 ASP 45 H 0.01 0.07 -0.22 -0.55 8.40 7.71 1zryA10 ASP 45 HA 0.11 0.14 0.62 -0.75 4.63 4.75 1zryA10 ASP 45 HB2 0.08 -0.09 0.16 -0.04 2.71 2.82 1zryA10 ASP 45 HB3 0.06 0.08 0.05 -0.04 2.70 2.85 1zryA10 ASP 46 H -0.02 0.67 -0.12 -0.55 8.40 8.38 1zryA10 ASP 46 HA 0.14 0.06 0.11 -0.75 4.63 4.18 1zryA10 ASP 46 HB2 -0.00 -0.00 -0.13 -0.04 2.71 2.54 1zryA10 ASP 46 HB3 -0.05 -0.01 -0.10 -0.04 2.70 2.51 1zryA10 PHE 47 H 0.12 0.58 0.27 -0.55 8.34 8.76 1zryA10 PHE 47 HA -0.02 0.15 0.83 -0.75 4.62 4.83 1zryA10 PHE 47 HB2 0.12 0.10 0.10 -0.04 3.15 3.43 1zryA10 PHE 47 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.99 1zryA10 PHE 47 HD2 0.08 -0.08 -0.18 -0.04 7.28 7.06 1zryA10 PHE 47 HE2 0.10 -0.04 0.00 -0.04 7.38 7.40 1zryA10 PHE 47 HZ 0.07 0.00 0.01 -0.04 7.32 7.37 1zryA10 VAL 48 H -0.08 0.68 0.31 -0.55 8.24 8.59 1zryA10 VAL 48 HA -0.21 0.14 1.01 -0.75 4.13 4.32 1zryA10 VAL 48 HB -0.06 -0.01 0.18 -0.04 2.12 2.19 1zryA10 VAL 48 HG13 -0.06 0.02 -0.05 -0.04 0.97 0.84 1zryA10 VAL 48 HG23 -0.08 -0.02 -0.08 -0.04 0.95 0.73 1zryA10 VAL 49 H -0.17 0.71 0.34 -0.55 8.24 8.57 1zryA10 VAL 49 HA 0.02 0.13 0.92 -0.75 4.13 4.44 1zryA10 VAL 49 HB -0.07 -0.05 0.04 -0.04 2.12 2.00 1zryA10 VAL 49 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.77 1zryA10 VAL 49 HG23 -0.02 0.01 -0.31 -0.04 0.95 0.60 1zryA10 THR 50 H 0.04 0.63 0.33 -0.55 8.28 8.74 1zryA10 THR 50 HA 0.02 0.10 1.01 -0.75 4.39 4.77 1zryA10 THR 50 HB 0.04 0.14 0.28 -0.04 4.32 4.74 1zryA10 THR 50 HG23 0.04 -0.00 -0.01 -0.04 1.22 1.20 1zryA10 SER 51 H 0.04 0.60 0.25 -0.55 8.46 8.81 1zryA10 SER 51 HA 0.07 0.14 0.69 -0.75 4.49 4.63 1zryA10 SER 51 HB2 0.06 0.03 -0.19 -0.04 3.95 3.81 1zryA10 SER 51 HB3 0.05 -0.03 0.04 -0.04 3.93 3.96 1zryA10 LYS 52 H 0.05 0.68 0.25 -0.55 8.42 8.85 1zryA10 LYS 52 HA 0.04 -0.01 0.83 -0.75 4.32 4.42 1zryA10 LYS 52 HB2 0.03 -0.05 0.11 -0.04 1.87 1.93 1zryA10 LYS 52 HB3 0.04 0.01 0.17 -0.04 1.79 1.96 1zryA10 LYS 52 HG2 0.03 -0.07 0.10 -0.04 1.46 1.47 1zryA10 LYS 52 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1zryA10 LYS 52 HD2 0.03 0.22 0.18 -0.04 1.69 2.07 1zryA10 LYS 52 HD3 0.02 -0.04 0.05 -0.04 1.68 1.66 1zryA10 LYS 52 HE2 0.02 -0.07 -0.06 -0.04 2.99 2.84 1zryA10 LYS 52 HE3 0.03 -0.07 -0.34 -0.04 2.99 2.57 1zryA10 THR 53 H 0.04 0.21 0.17 -0.55 8.28 8.14 1zryA10 THR 53 HA 0.04 0.18 0.73 -0.75 4.39 4.58 1zryA10 THR 53 HB 0.03 0.08 -0.07 -0.04 4.32 4.32 1zryA10 THR 53 HG23 0.05 0.03 -0.18 -0.04 1.22 1.08 1zryA10 PRO 54 HA 0.02 0.13 0.59 -0.51 4.44 4.67 1zryA10 PRO 54 HB2 0.01 0.02 0.21 -0.04 2.28 2.49 1zryA10 PRO 54 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 1zryA10 PRO 54 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1zryA10 PRO 54 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1zryA10 PRO 54 HD2 0.02 0.04 0.04 -0.04 3.68 3.74 1zryA10 PRO 54 HD3 0.03 0.23 0.11 -0.04 3.65 3.97 1zryA10 ARG 55 H 0.02 0.47 -0.59 -0.55 8.46 7.82 1zryA10 ARG 55 HA 0.01 0.08 0.53 -0.75 4.34 4.21 1zryA10 ARG 55 HB2 0.02 0.12 -0.40 -0.04 1.90 1.60 1zryA10 ARG 55 HB3 0.02 -0.07 -0.13 -0.04 1.80 1.59 1zryA10 ARG 55 HG2 0.02 -0.03 -0.09 -0.04 1.67 1.52 1zryA10 ARG 55 HG3 0.01 0.01 0.09 -0.04 1.67 1.74 1zryA10 ARG 55 HD2 0.01 0.03 -0.09 -0.04 3.22 3.14 1zryA10 ARG 55 HD3 0.02 0.05 -0.07 -0.04 3.22 3.18 1zryA10 GLN 56 H 0.03 0.03 0.05 -0.55 8.47 8.02 1zryA10 GLN 56 HA 0.02 0.20 0.75 -0.75 4.36 4.57 1zryA10 GLN 56 HB2 0.03 0.01 -0.10 -0.04 2.15 2.05 1zryA10 GLN 56 HB3 0.04 0.00 0.03 -0.04 2.02 2.04 1zryA10 GLN 56 HG2 0.03 0.01 0.03 -0.04 2.40 2.43 1zryA10 GLN 56 HG3 0.02 -0.05 0.17 -0.04 2.39 2.49 1zryA10 GLN 56 HE21 0.02 -0.02 0.11 -0.04 6.97 7.03 1zryA10 GLN 56 HE22 0.02 -0.00 0.06 -0.04 7.69 7.72 1zryA10 THR 57 H 0.03 0.27 0.18 -0.55 8.28 8.21 1zryA10 THR 57 HA 0.03 0.01 0.71 -0.75 4.39 4.39 1zryA10 THR 57 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 1zryA10 THR 57 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 1zryA10 VAL 58 H 0.03 0.48 0.27 -0.55 8.24 8.47 1zryA10 VAL 58 HA 0.03 0.11 0.78 -0.75 4.13 4.29 1zryA10 VAL 58 HB 0.05 0.13 0.15 -0.04 2.12 2.40 1zryA10 VAL 58 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.88 1zryA10 VAL 58 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.81 1zryA10 THR 59 H 0.02 0.31 0.20 -0.55 8.28 8.26 1zryA10 THR 59 HA 0.01 0.21 0.73 -0.75 4.39 4.59 1zryA10 THR 59 HB 0.01 -0.04 0.00 -0.04 4.32 4.25 1zryA10 THR 59 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1zryA10 ASN 60 H -0.04 0.78 0.43 -0.55 8.53 9.16 1zryA10 ASN 60 HA -0.01 0.11 0.78 -0.75 4.76 4.89 1zryA10 ASN 60 HB2 0.04 0.00 -0.00 -0.04 2.88 2.88 1zryA10 ASN 60 HB3 0.14 0.01 0.10 -0.04 2.79 3.01 1zryA10 ASN 60 HD21 0.07 0.02 -0.24 -0.04 7.03 6.83 1zryA10 ASN 60 HD22 0.06 -0.00 -0.16 -0.04 7.74 7.60 1zryA10 SER 61 H -0.08 0.29 0.24 -0.55 8.46 8.36 1zryA10 SER 61 HA -0.57 0.26 0.73 -0.75 4.49 4.16 1zryA10 SER 61 HB2 -0.11 -0.01 0.04 -0.04 3.95 3.82 1zryA10 SER 61 HB3 -0.13 0.05 0.05 -0.04 3.93 3.86 1zryA10 PHE 62 H -0.38 0.62 0.36 -0.55 8.34 8.38 1zryA10 PHE 62 HA 0.04 0.06 0.54 -0.75 4.62 4.50 1zryA10 PHE 62 HB2 0.02 0.07 0.09 -0.04 3.15 3.28 1zryA10 PHE 62 HB3 0.02 0.09 0.03 -0.04 3.06 3.16 1zryA10 PHE 62 HD2 0.02 -0.00 -0.22 -0.04 7.28 7.03 1zryA10 PHE 62 HE2 -0.04 -0.07 -0.11 -0.04 7.38 7.11 1zryA10 PHE 62 HZ -0.05 -0.06 -0.11 -0.04 7.32 7.06 1zryA10 THR 63 H 0.24 0.31 0.16 -0.55 8.28 8.45 1zryA10 THR 63 HA 0.29 0.08 0.67 -0.75 4.39 4.68 1zryA10 THR 63 HB 0.12 -0.01 -0.06 -0.04 4.32 4.34 1zryA10 THR 63 HG23 0.11 -0.09 -0.12 -0.04 1.22 1.07 1zryA10 LEU 64 H 0.21 0.11 0.08 -0.55 8.37 8.22 1zryA10 LEU 64 HA 0.11 0.22 0.44 -0.75 4.35 4.37 1zryA10 LEU 64 HB2 0.14 -0.07 0.19 -0.04 1.64 1.87 1zryA10 LEU 64 HB3 0.16 -0.00 0.09 -0.04 1.64 1.85 1zryA10 LEU 64 HG 0.07 0.11 0.16 -0.04 1.64 1.95 1zryA10 LEU 64 HD13 0.02 -0.05 0.11 -0.04 0.93 0.97 1zryA10 LEU 64 HD23 0.26 0.00 0.16 -0.04 0.89 1.27 1zryA10 GLY 65 H 0.12 0.08 -0.09 -0.55 8.43 7.99 1zryA10 GLY 65 HA2 0.06 0.16 0.57 -0.51 4.01 4.28 1zryA10 GLY 65 HA3 0.07 0.01 0.31 -0.51 4.01 3.89 1zryA10 LYS 66 H 0.08 0.41 -0.65 -0.55 8.42 7.72 1zryA10 LYS 66 HA 0.04 0.12 0.64 -0.75 4.32 4.36 1zryA10 LYS 66 HB2 0.09 -0.12 0.03 -0.04 1.87 1.84 1zryA10 LYS 66 HB3 0.06 0.08 0.05 -0.04 1.79 1.93 1zryA10 LYS 66 HG2 0.05 0.16 0.01 -0.04 1.46 1.64 1zryA10 LYS 66 HG3 0.07 -0.12 -0.31 -0.04 1.46 1.06 1zryA10 LYS 66 HD2 0.06 -0.00 -0.03 -0.04 1.69 1.67 1zryA10 LYS 66 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 1zryA10 LYS 66 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 1zryA10 LYS 66 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 1zryA10 GLU 67 H 0.02 0.12 0.06 -0.55 8.60 8.25 1zryA10 GLU 67 HA -0.01 0.05 0.40 -0.75 4.29 3.98 1zryA10 GLU 67 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 1zryA10 GLU 67 HB3 0.00 0.01 0.08 -0.04 1.99 2.05 1zryA10 GLU 67 HG2 -0.02 0.01 0.01 -0.04 2.34 2.29 1zryA10 GLU 67 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1zryA10 ALA 68 H -0.04 0.14 0.07 -0.55 8.40 8.03 1zryA10 ALA 68 HA 0.02 0.05 0.57 -0.75 4.34 4.22 1zryA10 ALA 68 HB3 0.08 0.05 0.01 -0.04 1.41 1.50 1zryA10 ASP 69 H -0.02 0.12 0.09 -0.55 8.40 8.04 1zryA10 ASP 69 HA -0.10 0.06 0.57 -0.75 4.63 4.41 1zryA10 ASP 69 HB2 -0.06 0.03 0.06 -0.04 2.71 2.69 1zryA10 ASP 69 HB3 -0.04 -0.01 0.09 -0.04 2.70 2.69 1zryA10 ILE 70 H -0.12 0.18 0.15 -0.55 8.25 7.91 1zryA10 ILE 70 HA -0.07 0.15 0.74 -0.75 4.18 4.25 1zryA10 ILE 70 HB -0.18 0.10 0.04 -0.04 1.89 1.81 1zryA10 ILE 70 HG12 -0.28 -0.01 -0.06 -0.04 1.49 1.10 1zryA10 ILE 70 HG13 -0.34 -0.14 -0.16 -0.04 1.21 0.53 1zryA10 ILE 70 HG23 -0.12 0.00 -0.20 -0.04 0.93 0.58 1zryA10 ILE 70 HD13 -0.58 0.09 -0.23 -0.04 0.88 0.12 1zryA10 THR 71 H -0.01 0.23 0.10 -0.55 8.28 8.05 1zryA10 THR 71 HA -0.04 0.09 0.74 -0.75 4.39 4.42 1zryA10 THR 71 HB -0.02 0.00 -0.11 -0.04 4.32 4.15 1zryA10 THR 71 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1zryA10 THR 72 H -0.02 0.20 0.10 -0.55 8.28 8.01 1zryA10 THR 72 HA 0.02 0.17 0.70 -0.75 4.39 4.54 1zryA10 THR 72 HB 0.05 0.05 -0.10 -0.04 4.32 4.29 1zryA10 THR 72 HG23 0.02 0.03 -0.31 -0.04 1.22 0.92 1zryA10 MET 73 H 0.03 0.22 0.00 -0.55 8.47 8.18 1zryA10 MET 73 HA 0.00 0.10 0.49 -0.75 4.52 4.36 1zryA10 MET 73 HB2 0.02 0.06 0.07 -0.04 2.15 2.26 1zryA10 MET 73 HB3 0.02 0.01 0.01 -0.04 2.03 2.03 1zryA10 MET 73 HG2 0.04 -0.03 0.07 -0.04 2.63 2.67 1zryA10 MET 73 HG3 0.05 0.02 0.13 -0.04 2.56 2.71 1zryA10 MET 73 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 1zryA10 ASP 74 H -0.01 0.28 -0.08 -0.55 8.40 8.03 1zryA10 ASP 74 HA -0.01 0.17 0.48 -0.75 4.63 4.52 1zryA10 ASP 74 HB2 -0.05 -0.03 0.01 -0.04 2.71 2.59 1zryA10 ASP 74 HB3 -0.00 0.19 -0.10 -0.04 2.70 2.74 1zryA10 GLY 75 H -0.06 -0.04 0.11 -0.55 8.43 7.89 1zryA10 GLY 75 HA2 -0.05 0.21 0.77 -0.51 4.01 4.43 1zryA10 GLY 75 HA3 -0.06 -0.01 0.24 -0.51 4.01 3.67 1zryA10 LYS 76 H -0.10 -0.00 0.11 -0.55 8.42 7.87 1zryA10 LYS 76 HA -0.12 0.14 0.74 -0.75 4.32 4.33 1zryA10 LYS 76 HB2 -0.12 0.02 -0.32 -0.04 1.87 1.41 1zryA10 LYS 76 HB3 -0.27 -0.03 -0.04 -0.04 1.79 1.41 1zryA10 LYS 76 HG2 -0.27 -0.04 -0.07 -0.04 1.46 1.05 1zryA10 LYS 76 HG3 -0.27 0.09 -0.07 -0.04 1.46 1.17 1zryA10 LYS 76 HD2 -0.11 -0.02 0.04 -0.04 1.69 1.55 1zryA10 LYS 76 HD3 -0.11 0.05 0.17 -0.04 1.68 1.74 1zryA10 LYS 76 HE2 -0.06 -0.01 0.03 -0.04 2.99 2.91 1zryA10 LYS 76 HE3 -0.07 0.11 -0.06 -0.04 2.99 2.92 1zryA10 LYS 77 H -0.13 0.20 0.15 -0.55 8.42 8.09 1zryA10 LYS 77 HA -0.12 0.11 0.83 -0.75 4.32 4.38 1zryA10 LYS 77 HB2 -0.09 0.22 0.20 -0.04 1.87 2.16 1zryA10 LYS 77 HB3 -0.07 -0.13 0.17 -0.04 1.79 1.72 1zryA10 LYS 77 HG2 -0.09 -0.03 0.17 -0.04 1.46 1.47 1zryA10 LYS 77 HG3 -0.10 0.02 -0.02 -0.04 1.46 1.32 1zryA10 LYS 77 HD2 -0.06 0.15 -0.10 -0.04 1.69 1.63 1zryA10 LYS 77 HD3 -0.05 -0.06 0.03 -0.04 1.68 1.56 1zryA10 LYS 77 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 1zryA10 LYS 77 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.86 1zryA10 LEU 78 H -0.15 0.20 -0.05 -0.55 8.37 7.82 1zryA10 LEU 78 HA -0.15 0.08 0.37 -0.75 4.35 3.90 1zryA10 LEU 78 HB2 -0.52 0.09 -0.16 -0.04 1.64 1.00 1zryA10 LEU 78 HB3 -0.51 -0.01 0.14 -0.04 1.64 1.22 1zryA10 LEU 78 HG -0.14 0.07 0.10 -0.04 1.64 1.62 1zryA10 LEU 78 HD13 -0.15 -0.03 0.04 -0.04 0.93 0.75 1zryA10 LEU 78 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 1zryA10 LYS 79 H -0.14 0.31 0.14 -0.55 8.42 8.18 1zryA10 LYS 79 HA -0.52 0.17 0.76 -0.75 4.32 3.98 1zryA10 LYS 79 HB2 -0.20 0.01 -0.05 -0.04 1.87 1.59 1zryA10 LYS 79 HB3 -0.47 0.05 -0.03 -0.04 1.79 1.31 1zryA10 LYS 79 HG2 -0.08 0.13 -0.01 -0.04 1.46 1.46 1zryA10 LYS 79 HG3 -0.04 -0.23 -0.45 -0.04 1.46 0.70 1zryA10 LYS 79 HD2 -0.03 -0.02 -0.16 -0.04 1.69 1.44 1zryA10 LYS 79 HD3 -0.06 0.07 -0.09 -0.04 1.68 1.55 1zryA10 LYS 79 HE2 0.20 0.05 -0.08 -0.04 2.99 3.12 1zryA10 LYS 79 HE3 0.19 -0.06 -0.11 -0.04 2.99 2.96 1zryA10 CYS 80 H -0.84 0.31 0.17 -0.55 8.50 7.60 1zryA10 CYS 80 HA -0.19 0.12 0.76 -0.75 4.58 4.51 1zryA10 CYS 80 HB2 0.11 -0.05 0.28 -0.04 2.97 3.27 1zryA10 CYS 80 HB3 -0.04 0.02 0.02 -0.04 2.97 2.93 1zryA10 THR 81 H -0.31 0.23 -0.11 -0.55 8.28 7.54 1zryA10 THR 81 HA -0.20 0.19 0.55 -0.75 4.39 4.17 1zryA10 THR 81 HB -0.41 0.01 0.01 -0.04 4.32 3.88 1zryA10 THR 81 HG23 -0.20 0.02 -0.08 -0.04 1.22 0.92 1zryA10 VAL 82 H -0.17 0.05 -0.19 -0.55 8.24 7.38 1zryA10 VAL 82 HA -0.21 0.22 0.75 -0.75 4.13 4.13 1zryA10 VAL 82 HB -0.07 0.24 0.06 -0.04 2.12 2.31 1zryA10 VAL 82 HG13 -0.31 -0.05 -0.15 -0.04 0.97 0.42 1zryA10 VAL 82 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.87 1zryA10 HIS 83 H 0.02 0.03 0.08 -0.55 8.41 8.00 1zryA10 HIS 83 HA -0.03 0.09 0.61 -0.75 4.63 4.54 1zryA10 HIS 83 HB2 -0.03 0.15 0.09 -0.04 3.26 3.43 1zryA10 HIS 83 HB3 -0.04 0.01 0.16 -0.04 3.20 3.29 1zryA10 HIS 83 HD2 0.01 0.01 -0.09 -0.04 6.97 6.86 1zryA10 HIS 83 HE1 0.00 -0.03 -0.10 -0.04 7.75 7.58 1zryA10 LEU 84 H -0.37 0.26 0.16 -0.55 8.37 7.88 1zryA10 LEU 84 HA -0.19 0.01 0.68 -0.75 4.35 4.09 1zryA10 LEU 84 HB2 -0.27 0.02 -0.15 -0.04 1.64 1.20 1zryA10 LEU 84 HB3 -0.11 0.06 0.07 -0.04 1.64 1.61 1zryA10 LEU 84 HG -0.06 -0.11 -0.20 -0.04 1.64 1.24 1zryA10 LEU 84 HD13 -0.00 0.04 -0.03 -0.04 0.93 0.89 1zryA10 LEU 84 HD23 -0.00 0.01 -0.31 -0.04 0.89 0.55 1zryA10 ALA 85 H -0.16 -0.03 -0.00 -0.55 8.40 7.66 1zryA10 ALA 85 HA -0.09 0.21 0.64 -0.75 4.34 4.35 1zryA10 ALA 85 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.30 1zryA10 ASN 86 H -0.03 0.03 0.10 -0.55 8.53 8.09 1zryA10 ASN 86 HA 0.01 0.14 0.46 -0.75 4.76 4.61 1zryA10 ASN 86 HB2 0.00 -0.09 0.17 -0.04 2.88 2.92 1zryA10 ASN 86 HB3 0.01 0.06 0.04 -0.04 2.79 2.86 1zryA10 ASN 86 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 1zryA10 ASN 86 HD22 0.03 0.02 -0.00 -0.04 7.74 7.74 1zryA10 GLY 87 H -0.01 -0.02 -0.08 -0.55 8.43 7.77 1zryA10 GLY 87 HA2 0.01 0.13 0.32 -0.51 4.01 3.96 1zryA10 GLY 87 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 1zryA10 LYS 88 H 0.01 0.12 0.09 -0.55 8.42 8.08 1zryA10 LYS 88 HA 0.10 0.19 0.81 -0.75 4.32 4.66 1zryA10 LYS 88 HB2 0.01 -0.07 0.12 -0.04 1.87 1.89 1zryA10 LYS 88 HB3 0.04 0.09 0.01 -0.04 1.79 1.89 1zryA10 LYS 88 HG2 0.02 0.05 -0.12 -0.04 1.46 1.37 1zryA10 LYS 88 HG3 0.05 0.10 -0.00 -0.04 1.46 1.57 1zryA10 LYS 88 HD2 -0.00 0.04 -0.11 -0.04 1.69 1.58 1zryA10 LYS 88 HD3 0.01 -0.17 -0.10 -0.04 1.68 1.37 1zryA10 LYS 88 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 1zryA10 LYS 88 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1zryA10 LEU 89 H 0.05 0.21 0.11 -0.55 8.37 8.19 1zryA10 LEU 89 HA -0.06 0.12 0.55 -0.75 4.35 4.20 1zryA10 LEU 89 HB2 -0.17 -0.01 -0.34 -0.04 1.64 1.07 1zryA10 LEU 89 HB3 -0.16 -0.03 -0.09 -0.04 1.64 1.32 1zryA10 LEU 89 HG -0.19 -0.02 -0.04 -0.04 1.64 1.35 1zryA10 LEU 89 HD13 -0.40 0.02 -0.20 -0.04 0.93 0.31 1zryA10 LEU 89 HD23 -0.17 0.01 0.09 -0.04 0.89 0.78 1zryA10 VAL 90 H 0.01 0.37 0.38 -0.55 8.24 8.45 1zryA10 VAL 90 HA 0.08 0.23 0.66 -0.75 4.13 4.35 1zryA10 VAL 90 HB 0.00 0.12 -0.35 -0.04 2.12 1.85 1zryA10 VAL 90 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1zryA10 VAL 90 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1zryA10 THR 91 H 0.08 0.08 0.19 -0.55 8.28 8.07 1zryA10 THR 91 HA 0.02 0.16 0.55 -0.75 4.39 4.36 1zryA10 THR 91 HB -0.01 -0.03 0.03 -0.04 4.32 4.27 1zryA10 THR 91 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 1zryA10 LYS 92 H 0.08 0.12 0.23 -0.55 8.42 8.29 1zryA10 LYS 92 HA 0.03 0.15 0.54 -0.75 4.32 4.29 1zryA10 LYS 92 HB2 0.03 -0.02 -0.00 -0.04 1.87 1.84 1zryA10 LYS 92 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 1zryA10 LYS 92 HG2 0.00 0.02 -0.39 -0.04 1.46 1.05 1zryA10 LYS 92 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 1zryA10 LYS 92 HD2 0.01 -0.05 0.04 -0.04 1.69 1.64 1zryA10 LYS 92 HD3 0.01 0.05 0.16 -0.04 1.68 1.86 1zryA10 LYS 92 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1zryA10 LYS 92 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1zryA10 SER 93 H 0.03 0.17 -0.05 -0.55 8.46 8.07 1zryA10 SER 93 HA 0.09 0.19 0.48 -0.75 4.49 4.49 1zryA10 SER 93 HB2 -0.22 0.09 -0.08 -0.04 3.95 3.71 1zryA10 SER 93 HB3 -0.08 0.02 0.02 -0.04 3.93 3.85 1zryA10 GLU 94 H 0.09 0.09 -0.05 -0.55 8.60 8.18 1zryA10 GLU 94 HA 0.03 0.19 0.49 -0.75 4.29 4.25 1zryA10 GLU 94 HB2 0.08 -0.07 0.19 -0.04 2.09 2.24 1zryA10 GLU 94 HB3 0.05 0.09 0.10 -0.04 1.99 2.19 1zryA10 GLU 94 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1zryA10 GLU 94 HG3 0.02 0.09 -0.04 -0.04 2.34 2.37 1zryA10 LYS 95 H 0.13 0.06 0.10 -0.55 8.42 8.15 1zryA10 LYS 95 HA 0.04 0.18 0.53 -0.75 4.32 4.32 1zryA10 LYS 95 HB2 0.20 -0.07 0.14 -0.04 1.87 2.10 1zryA10 LYS 95 HB3 0.02 0.04 -0.04 -0.04 1.79 1.76 1zryA10 LYS 95 HG2 0.05 0.02 0.03 -0.04 1.46 1.51 1zryA10 LYS 95 HG3 0.02 0.07 0.03 -0.04 1.46 1.55 1zryA10 LYS 95 HD2 0.04 -0.03 -0.12 -0.04 1.69 1.55 1zryA10 LYS 95 HD3 0.07 -0.04 0.04 -0.04 1.68 1.71 1zryA10 LYS 95 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1zryA10 LYS 95 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1zryA10 PHE 96 H 0.44 -0.02 -0.05 -0.55 8.34 8.15 1zryA10 PHE 96 HA 0.18 0.28 0.61 -0.75 4.62 4.94 1zryA10 PHE 96 HB2 0.09 -0.09 0.20 -0.04 3.15 3.31 1zryA10 PHE 96 HB3 0.19 0.11 0.14 -0.04 3.06 3.46 1zryA10 PHE 96 HD2 0.09 -0.04 0.00 -0.04 7.28 7.30 1zryA10 PHE 96 HE2 -0.33 0.01 -0.04 -0.04 7.38 6.98 1zryA10 PHE 96 HZ -0.20 0.03 -0.05 -0.04 7.32 7.06 1zryA10 SER 97 H 0.07 0.59 -0.11 -0.55 8.46 8.46 1zryA10 SER 97 HA -0.02 -0.05 0.46 -0.75 4.49 4.13 1zryA10 SER 97 HB2 -0.02 -0.02 0.19 -0.04 3.95 4.06 1zryA10 SER 97 HB3 -0.05 -0.03 0.06 -0.04 3.93 3.88 1zryA10 HIS 98 H -0.07 0.25 0.34 -0.55 8.41 8.37 1zryA10 HIS 98 HA 0.04 0.04 0.67 -0.75 4.63 4.63 1zryA10 HIS 98 HB2 0.05 -0.02 0.11 -0.04 3.26 3.36 1zryA10 HIS 98 HB3 0.12 0.09 0.12 -0.04 3.20 3.48 1zryA10 HIS 98 HD2 0.05 0.17 0.28 -0.04 6.97 7.42 1zryA10 HIS 98 HE1 -0.05 0.27 0.20 -0.04 7.75 8.13 1zryA10 GLU 99 H -0.44 -0.07 -0.02 -0.55 8.60 7.53 1zryA10 GLU 99 HA -0.10 0.06 0.33 -0.75 4.29 3.83 1zryA10 GLU 99 HB2 -0.34 -0.06 0.11 -0.04 2.09 1.76 1zryA10 GLU 99 HB3 -0.14 -0.01 0.02 -0.04 1.99 1.82 1zryA10 GLU 99 HG2 -0.03 0.07 -0.14 -0.04 2.34 2.20 1zryA10 GLU 99 HG3 -0.05 0.07 -0.04 -0.04 2.34 2.28 1zryA10 GLN 100 H 0.07 0.16 0.23 -0.55 8.47 8.38 1zryA10 GLN 100 HA -0.01 0.05 0.63 -0.75 4.36 4.28 1zryA10 GLN 100 HB2 -0.00 0.07 -0.06 -0.04 2.15 2.12 1zryA10 GLN 100 HB3 0.02 0.34 -0.20 -0.04 2.02 2.13 1zryA10 GLN 100 HG2 0.24 -0.08 -0.33 -0.04 2.40 2.19 1zryA10 GLN 100 HG3 0.10 0.03 -0.05 -0.04 2.39 2.42 1zryA10 GLN 100 HE21 0.05 0.05 0.00 -0.04 6.97 7.02 1zryA10 GLN 100 HE22 0.08 -0.10 -0.00 -0.04 7.69 7.62 1zryA10 GLU 101 H -0.03 0.20 0.16 -0.55 8.60 8.38 1zryA10 GLU 101 HA -0.08 0.15 0.76 -0.75 4.29 4.37 1zryA10 GLU 101 HB2 -0.04 -0.05 0.03 -0.04 2.09 1.99 1zryA10 GLU 101 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.93 1zryA10 GLU 101 HG2 -0.01 0.08 -0.14 -0.04 2.34 2.22 1zryA10 GLU 101 HG3 -0.02 -0.05 -0.27 -0.04 2.34 1.95 1zryA10 VAL 102 H -0.28 0.26 0.10 -0.55 8.24 7.77 1zryA10 VAL 102 HA -0.19 0.08 0.88 -0.75 4.13 4.14 1zryA10 VAL 102 HB -0.88 -0.08 -0.13 -0.04 2.12 1.00 1zryA10 VAL 102 HG13 -0.56 0.05 -0.19 -0.04 0.97 0.23 1zryA10 VAL 102 HG23 -0.40 -0.03 -0.26 -0.04 0.95 0.21 1zryA10 LYS 103 H 0.01 0.55 0.27 -0.55 8.42 8.70 1zryA10 LYS 103 HA 0.00 0.19 0.74 -0.75 4.32 4.50 1zryA10 LYS 103 HB2 -0.02 -0.08 -0.12 -0.04 1.87 1.61 1zryA10 LYS 103 HB3 0.02 0.07 0.02 -0.04 1.79 1.87 1zryA10 LYS 103 HG2 0.02 -0.01 0.11 -0.04 1.46 1.53 1zryA10 LYS 103 HG3 0.00 0.05 0.12 -0.04 1.46 1.59 1zryA10 LYS 103 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1zryA10 LYS 103 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 1zryA10 LYS 103 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1zryA10 LYS 103 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1zryA10 GLY 104 H 0.04 0.06 0.13 -0.55 8.43 8.11 1zryA10 GLY 104 HA2 0.04 0.01 0.39 -0.51 4.01 3.95 1zryA10 GLY 104 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 1zryA10 ASN 105 H 0.01 0.08 0.20 -0.55 8.53 8.26 1zryA10 ASN 105 HA -0.17 0.05 0.34 -0.75 4.76 4.23 1zryA10 ASN 105 HB2 -0.19 0.09 0.32 -0.04 2.88 3.06 1zryA10 ASN 105 HB3 -0.16 -0.02 0.18 -0.04 2.79 2.74 1zryA10 ASN 105 HD21 -0.04 -0.06 -0.06 -0.04 7.03 6.83 1zryA10 ASN 105 HD22 -0.03 -0.01 -0.09 -0.04 7.74 7.57 1zryA10 GLU 106 H 0.40 0.60 -0.28 -0.55 8.60 8.78 1zryA10 GLU 106 HA 0.33 0.06 0.63 -0.75 4.29 4.55 1zryA10 GLU 106 HB2 0.10 0.13 -0.09 -0.04 2.09 2.19 1zryA10 GLU 106 HB3 0.10 -0.05 -0.10 -0.04 1.99 1.91 1zryA10 GLU 106 HG2 0.09 -0.10 -0.31 -0.04 2.34 1.98 1zryA10 GLU 106 HG3 0.13 0.03 0.02 -0.04 2.34 2.48 1zryA10 MET 107 H 0.25 0.39 0.23 -0.55 8.47 8.80 1zryA10 MET 107 HA -0.11 0.07 0.84 -0.75 4.52 4.57 1zryA10 MET 107 HB2 -0.73 0.02 0.01 -0.04 2.15 1.40 1zryA10 MET 107 HB3 -0.13 0.04 0.20 -0.04 2.03 2.09 1zryA10 MET 107 HG2 -0.11 0.17 -0.14 -0.04 2.63 2.50 1zryA10 MET 107 HG3 -0.18 0.08 0.02 -0.04 2.56 2.43 1zryA10 MET 107 HE3 -0.09 0.03 -0.00 -0.04 2.10 2.00 1zryA10 VAL 108 H -0.04 0.16 0.15 -0.55 8.24 7.96 1zryA10 VAL 108 HA -0.01 0.16 0.77 -0.75 4.13 4.30 1zryA10 VAL 108 HB -0.01 -0.08 0.13 -0.04 2.12 2.12 1zryA10 VAL 108 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.80 1zryA10 VAL 108 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1zryA10 GLU 109 H -0.04 0.06 0.19 -0.55 8.60 8.26 1zryA10 GLU 109 HA -0.05 -0.04 0.41 -0.75 4.29 3.85 1zryA10 GLU 109 HB2 -0.04 0.11 0.06 -0.04 2.09 2.18 1zryA10 GLU 109 HB3 -0.03 -0.00 0.13 -0.04 1.99 2.04 1zryA10 GLU 109 HG2 -0.04 0.11 0.22 -0.04 2.34 2.58 1zryA10 GLU 109 HG3 -0.03 -0.01 0.11 -0.04 2.34 2.36 1zryA10 THR 110 H -0.07 -0.00 0.05 -0.55 8.28 7.71 1zryA10 THR 110 HA -0.05 0.20 0.86 -0.75 4.39 4.64 1zryA10 THR 110 HB -0.16 0.04 0.27 -0.04 4.32 4.43 1zryA10 THR 110 HG23 -0.14 0.00 0.01 -0.04 1.22 1.06 1zryA10 ILE 111 H -0.16 0.17 0.08 -0.55 8.25 7.79 1zryA10 ILE 111 HA -0.04 0.34 0.74 -0.75 4.18 4.46 1zryA10 ILE 111 HB -0.00 0.04 -0.01 -0.04 1.89 1.88 1zryA10 ILE 111 HG12 -0.53 -0.09 -0.33 -0.04 1.49 0.50 1zryA10 ILE 111 HG13 -0.07 -0.00 -0.14 -0.04 1.21 0.96 1zryA10 ILE 111 HG23 0.05 0.06 -0.15 -0.04 0.93 0.84 1zryA10 ILE 111 HD13 -0.33 -0.00 -0.00 -0.04 0.88 0.51 1zryA10 THR 112 H -0.06 0.70 0.22 -0.55 8.28 8.59 1zryA10 THR 112 HA -0.20 -0.03 0.92 -0.75 4.39 4.33 1zryA10 THR 112 HB -0.08 -0.10 0.06 -0.04 4.32 4.16 1zryA10 THR 112 HG23 -0.04 0.03 0.11 -0.04 1.22 1.28 1zryA10 PHE 113 H -0.09 0.56 0.25 -0.55 8.34 8.50 1zryA10 PHE 113 HA -0.51 0.13 0.69 -0.75 4.62 4.17 1zryA10 PHE 113 HB2 -0.15 0.01 0.03 -0.04 3.15 3.00 1zryA10 PHE 113 HB3 -0.38 -0.13 0.15 -0.04 3.06 2.66 1zryA10 PHE 113 HD2 -0.10 0.05 -0.12 -0.04 7.28 7.07 1zryA10 PHE 113 HE2 -0.22 0.08 -0.07 -0.04 7.38 7.14 1zryA10 PHE 113 HZ 0.03 0.01 -0.10 -0.04 7.32 7.22 1zryA10 GLY 114 H -0.24 0.09 0.10 -0.55 8.43 7.83 1zryA10 GLY 114 HA2 -0.10 0.10 0.37 -0.51 4.01 3.87 1zryA10 GLY 114 HA3 -0.10 0.02 0.34 -0.51 4.01 3.75 1zryA10 GLY 115 H -0.01 0.05 -0.08 -0.55 8.43 7.84 1zryA10 GLY 115 HA2 -0.01 0.21 0.73 -0.51 4.01 4.43 1zryA10 GLY 115 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 1zryA10 VAL 116 H 0.01 0.38 -0.21 -0.55 8.24 7.87 1zryA10 VAL 116 HA 0.01 0.09 0.35 -0.75 4.13 3.83 1zryA10 VAL 116 HB 0.06 0.22 -0.06 -0.04 2.12 2.30 1zryA10 VAL 116 HG13 0.20 -0.05 -0.20 -0.04 0.97 0.88 1zryA10 VAL 116 HG23 0.07 0.01 -0.29 -0.04 0.95 0.70 1zryA10 THR 117 H -0.02 0.31 0.20 -0.55 8.28 8.22 1zryA10 THR 117 HA -0.18 0.11 0.63 -0.75 4.39 4.20 1zryA10 THR 117 HB -0.08 0.11 0.04 -0.04 4.32 4.35 1zryA10 THR 117 HG23 -0.05 -0.02 -0.06 -0.04 1.22 1.05 1zryA10 LEU 118 H -0.21 0.69 0.20 -0.55 8.37 8.50 1zryA10 LEU 118 HA -0.17 -0.00 0.87 -0.75 4.35 4.29 1zryA10 LEU 118 HB2 -0.16 -0.00 -0.42 -0.04 1.64 1.01 1zryA10 LEU 118 HB3 -0.63 0.06 0.04 -0.04 1.64 1.07 1zryA10 LEU 118 HG -0.67 -0.01 -0.14 -0.04 1.64 0.78 1zryA10 LEU 118 HD13 -1.04 0.03 -0.18 -0.04 0.93 -0.30 1zryA10 LEU 118 HD23 -0.15 0.01 -0.18 -0.04 0.89 0.53 1zryA10 ILE 119 H -0.12 0.10 0.08 -0.55 8.25 7.75 1zryA10 ILE 119 HA -0.12 0.10 0.62 -0.75 4.18 4.03 1zryA10 ILE 119 HB -0.08 -0.12 0.14 -0.04 1.89 1.79 1zryA10 ILE 119 HG12 -0.05 0.01 -0.19 -0.04 1.49 1.23 1zryA10 ILE 119 HG13 -0.07 -0.09 0.05 -0.04 1.21 1.05 1zryA10 ILE 119 HG23 -0.05 0.06 -0.24 -0.04 0.93 0.65 1zryA10 ILE 119 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 1zryA10 ARG 120 H -0.12 0.31 0.17 -0.55 8.46 8.27 1zryA10 ARG 120 HA -0.08 0.05 0.89 -0.75 4.34 4.45 1zryA10 ARG 120 HB2 -0.18 0.02 0.01 -0.04 1.90 1.71 1zryA10 ARG 120 HB3 -0.08 0.01 0.07 -0.04 1.80 1.76 1zryA10 ARG 120 HG2 0.00 0.04 -0.14 -0.04 1.67 1.54 1zryA10 ARG 120 HG3 0.01 -0.01 0.02 -0.04 1.67 1.66 1zryA10 ARG 120 HD2 0.01 -0.03 -0.11 -0.04 3.22 3.05 1zryA10 ARG 120 HD3 0.06 0.04 -0.05 -0.04 3.22 3.23 1zryA10 ARG 121 H -0.07 0.61 0.26 -0.55 8.46 8.71 1zryA10 ARG 121 HA 0.05 0.37 0.82 -0.75 4.34 4.82 1zryA10 ARG 121 HB2 -0.28 -0.03 0.24 -0.04 1.90 1.79 1zryA10 ARG 121 HB3 0.11 0.01 0.07 -0.04 1.80 1.95 1zryA10 ARG 121 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 1zryA10 ARG 121 HG3 -0.06 -0.08 -0.28 -0.04 1.67 1.21 1zryA10 ARG 121 HD2 -0.17 -0.06 -0.35 -0.04 3.22 2.60 1zryA10 ARG 121 HD3 -0.20 0.00 -0.07 -0.04 3.22 2.92 1zryA10 SER 122 H 0.13 0.38 0.15 -0.55 8.46 8.57 1zryA10 SER 122 HA 0.29 0.18 0.78 -0.75 4.49 4.98 1zryA10 SER 122 HB2 0.39 -0.07 -0.39 -0.04 3.95 3.83 1zryA10 SER 122 HB3 0.17 -0.01 -0.23 -0.04 3.93 3.81 1zryA10 LYS 123 H 0.28 0.60 0.23 -0.55 8.42 8.97 1zryA10 LYS 123 HA 0.21 0.16 0.81 -0.75 4.32 4.74 1zryA10 LYS 123 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 1zryA10 LYS 123 HB3 -0.06 0.07 0.01 -0.04 1.79 1.78 1zryA10 LYS 123 HG2 0.05 0.09 0.04 -0.04 1.46 1.60 1zryA10 LYS 123 HG3 0.16 -0.05 -0.16 -0.04 1.46 1.36 1zryA10 LYS 123 HD2 -0.62 -0.02 0.01 -0.04 1.69 1.02 1zryA10 LYS 123 HD3 -0.20 0.03 0.02 -0.04 1.68 1.48 1zryA10 LYS 123 HE2 -0.08 0.03 0.01 -0.04 2.99 2.90 1zryA10 LYS 123 HE3 -0.68 -0.03 -0.02 -0.04 2.99 2.22 1zryA10 ARG 124 H -0.23 0.29 0.12 -0.55 8.46 8.09 1zryA10 ARG 124 HA -0.61 0.23 0.86 -0.75 4.34 4.06 1zryA10 ARG 124 HB2 -2.73 0.07 0.01 -0.04 1.90 -0.79 1zryA10 ARG 124 HB3 -0.84 -0.08 0.17 -0.04 1.80 1.01 1zryA10 ARG 124 HG2 -0.44 -0.03 -0.10 -0.04 1.67 1.06 1zryA10 ARG 124 HG3 -0.68 -0.02 0.12 -0.04 1.67 1.05 1zryA10 ARG 124 HD2 -1.09 0.07 -0.05 -0.04 3.22 2.11 1zryA10 ARG 124 HD3 -0.49 -0.04 0.02 -0.04 3.22 2.67 1zryA10 VAL 125 H -0.28 0.19 0.11 -0.55 8.24 7.72 1zryA10 VAL 125 HA -0.14 0.21 0.63 -0.75 4.13 4.08 1zryA10 VAL 125 HB -0.10 0.00 0.05 -0.04 2.12 2.04 1zryA10 VAL 125 HG13 -0.07 0.00 0.03 -0.04 0.97 0.89 1zryA10 VAL 125 HG23 -0.09 0.04 -0.22 -0.04 0.95 0.64