============================================================================= 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 -2.528 -7.901 -5.928 -99.200 -91.000 TRP 6 1.040 5.280 -5.887 -6.020 -99.200 -91.000 TRP6 6 1.020 5.251 -5.892 -8.416 -99.200 -91.000 TYR 9 0.840 9.836 3.802 -12.317 -99.200 -91.000 TYR 14 0.840 5.833 11.117 -2.081 -99.200 -91.000 PHE 17 1.000 0.040 9.624 -0.942 -99.200 -91.000 PHE 47 1.000 -2.146 -15.519 -0.177 -99.200 -91.000 PHE 62 1.000 -4.115 -11.653 2.791 -99.200 -91.000 HIS 83 0.900 -11.728 -16.252 1.186 -99.200 -91.000 PHE 96 1.000 -5.923 -0.663 -2.274 -99.200 -91.000 HIS 98 0.900 -5.756 -0.556 -7.944 -99.200 -91.000 PHE 113 1.000 -5.440 9.788 -0.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zryA1 ALA 1 HA 0.13 -0.15 0.04 -0.75 4.34 3.60 1zryA1 ALA 1 HB3 0.16 -0.00 -0.04 -0.04 1.41 1.48 1zryA1 PHE 2 H 0.36 0.03 -0.06 -0.55 8.34 8.11 1zryA1 PHE 2 HA 0.32 0.04 0.20 -0.75 4.62 4.42 1zryA1 PHE 2 HB2 0.14 -0.04 0.01 -0.04 3.15 3.21 1zryA1 PHE 2 HB3 0.17 0.01 -0.07 -0.04 3.06 3.13 1zryA1 PHE 2 HD2 0.07 0.04 -0.06 -0.04 7.28 7.28 1zryA1 PHE 2 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.33 1zryA1 PHE 2 HZ 0.08 -0.07 -0.02 -0.04 7.32 7.27 1zryA1 SER 3 H 0.36 0.00 -0.27 -0.55 8.46 8.00 1zryA1 SER 3 HA 0.24 0.01 0.22 -0.75 4.49 4.20 1zryA1 SER 3 HB2 0.14 -0.03 0.02 -0.04 3.95 4.03 1zryA1 SER 3 HB3 0.26 -0.07 -0.03 -0.04 3.93 4.05 1zryA1 GLY 4 H 0.14 0.31 0.57 -0.55 8.43 8.91 1zryA1 GLY 4 HA2 -0.14 -0.04 0.44 -0.51 4.01 3.77 1zryA1 GLY 4 HA3 -0.33 0.13 0.40 -0.51 4.01 3.71 1zryA1 THR 5 H -0.54 0.15 0.25 -0.55 8.28 7.59 1zryA1 THR 5 HA -0.19 0.13 1.01 -0.75 4.39 4.59 1zryA1 THR 5 HB -0.14 -0.03 0.06 -0.04 4.32 4.18 1zryA1 THR 5 HG23 -0.23 -0.04 0.10 -0.04 1.22 1.02 1zryA1 TRP 6 H 0.06 0.56 0.37 -0.55 7.97 8.42 1zryA1 TRP 6 HA 0.02 0.16 0.71 -0.75 4.62 4.76 1zryA1 TRP 6 HB2 0.04 -0.01 0.06 -0.04 3.23 3.28 1zryA1 TRP 6 HB3 0.03 -0.05 -0.15 -0.04 3.23 3.02 1zryA1 TRP 6 HD1 0.06 -0.07 -0.23 -0.04 7.22 6.94 1zryA1 TRP 6 HE1 0.05 0.48 -0.03 -0.04 10.20 10.65 1zryA1 TRP 6 HE3 0.01 -0.01 -0.52 -0.04 7.59 7.02 1zryA1 TRP 6 HZ2 -0.05 0.32 -0.35 -0.04 7.44 7.32 1zryA1 TRP 6 HZ3 -0.02 -0.09 -0.47 -0.04 7.13 6.51 1zryA1 TRP 6 HH2 -0.04 0.06 -0.34 -0.04 7.19 6.82 1zryA1 GLN 7 H 0.26 0.70 0.17 -0.55 8.47 9.06 1zryA1 GLN 7 HA 0.14 0.11 0.99 -0.75 4.36 4.85 1zryA1 GLN 7 HB2 0.07 -0.05 -0.03 -0.04 2.15 2.10 1zryA1 GLN 7 HB3 0.08 0.02 0.10 -0.04 2.02 2.18 1zryA1 GLN 7 HG2 0.10 0.16 -0.12 -0.04 2.40 2.50 1zryA1 GLN 7 HG3 0.09 0.02 0.05 -0.04 2.39 2.51 1zryA1 GLN 7 HE21 0.06 0.02 0.00 -0.04 6.97 7.01 1zryA1 GLN 7 HE22 0.04 -0.05 -0.00 -0.04 7.69 7.63 1zryA1 VAL 8 H 0.13 0.39 0.19 -0.55 8.24 8.41 1zryA1 VAL 8 HA 0.12 0.06 0.65 -0.75 4.13 4.20 1zryA1 VAL 8 HB 0.06 0.08 0.16 -0.04 2.12 2.39 1zryA1 VAL 8 HG13 0.09 -0.03 -0.05 -0.04 0.97 0.94 1zryA1 VAL 8 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.85 1zryA1 TYR 9 H 0.12 0.37 0.39 -0.55 8.29 8.63 1zryA1 TYR 9 HA 0.04 0.14 0.54 -0.75 4.56 4.53 1zryA1 TYR 9 HB2 0.03 -0.02 0.17 -0.04 3.06 3.20 1zryA1 TYR 9 HB3 0.04 0.10 -0.19 -0.04 2.98 2.89 1zryA1 TYR 9 HD2 0.03 0.01 -0.05 -0.04 7.15 7.09 1zryA1 TYR 9 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.70 1zryA1 ALA 10 H -0.18 0.11 0.14 -0.55 8.40 7.93 1zryA1 ALA 10 HA -0.24 0.13 0.73 -0.75 4.34 4.19 1zryA1 ALA 10 HB3 -0.89 0.04 -0.06 -0.04 1.41 0.46 1zryA1 GLN 11 H -0.08 0.28 0.05 -0.55 8.47 8.18 1zryA1 GLN 11 HA -0.19 0.19 0.82 -0.75 4.36 4.43 1zryA1 GLN 11 HB2 -0.38 0.03 0.05 -0.04 2.15 1.81 1zryA1 GLN 11 HB3 -0.38 -0.02 -0.03 -0.04 2.02 1.55 1zryA1 GLN 11 HG2 -0.29 0.05 -0.05 -0.04 2.40 2.06 1zryA1 GLN 11 HG3 -0.14 -0.12 -0.24 -0.04 2.39 1.85 1zryA1 GLN 11 HE21 0.08 -0.07 0.15 -0.04 6.97 7.08 1zryA1 GLN 11 HE22 0.22 0.13 -0.03 -0.04 7.69 7.96 1zryA1 GLU 12 H -0.11 0.45 -0.02 -0.55 8.60 8.37 1zryA1 GLU 12 HA -0.02 0.10 0.32 -0.75 4.29 3.93 1zryA1 GLU 12 HB2 -0.06 -0.13 0.25 -0.04 2.09 2.10 1zryA1 GLU 12 HB3 -0.03 0.04 0.10 -0.04 1.99 2.06 1zryA1 GLU 12 HG2 -0.04 0.01 0.07 -0.04 2.34 2.34 1zryA1 GLU 12 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 1zryA1 ASN 13 H -0.04 0.05 0.02 -0.55 8.53 8.01 1zryA1 ASN 13 HA 0.05 0.13 0.45 -0.75 4.76 4.64 1zryA1 ASN 13 HB2 0.02 0.02 0.17 -0.04 2.88 3.05 1zryA1 ASN 13 HB3 0.05 -0.04 0.14 -0.04 2.79 2.90 1zryA1 ASN 13 HD21 0.00 0.51 0.26 -0.04 7.03 7.76 1zryA1 ASN 13 HD22 -0.00 -0.00 0.09 -0.04 7.74 7.79 1zryA1 TYR 14 H 0.16 0.66 -0.07 -0.55 8.29 8.48 1zryA1 TYR 14 HA 0.16 0.02 0.19 -0.75 4.56 4.17 1zryA1 TYR 14 HB2 0.02 0.29 0.13 -0.04 3.06 3.46 1zryA1 TYR 14 HB3 0.04 -0.04 0.20 -0.04 2.98 3.14 1zryA1 TYR 14 HD2 0.07 0.02 -0.12 -0.04 7.15 7.09 1zryA1 TYR 14 HE2 0.09 0.07 -0.16 -0.04 6.85 6.81 1zryA1 GLU 15 H 0.18 0.18 0.07 -0.55 8.60 8.49 1zryA1 GLU 15 HA 0.08 0.18 0.25 -0.75 4.29 4.05 1zryA1 GLU 15 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 1zryA1 GLU 15 HB3 0.05 -0.05 0.08 -0.04 1.99 2.02 1zryA1 GLU 15 HG2 0.01 -0.02 -0.14 -0.04 2.34 2.15 1zryA1 GLU 15 HG3 -0.01 0.08 0.06 -0.04 2.34 2.43 1zryA1 GLU 16 H 0.10 0.06 -0.36 -0.55 8.60 7.86 1zryA1 GLU 16 HA 0.05 0.09 0.38 -0.75 4.29 4.05 1zryA1 GLU 16 HB2 0.10 0.04 0.04 -0.04 2.09 2.23 1zryA1 GLU 16 HB3 0.08 0.03 -0.01 -0.04 1.99 2.05 1zryA1 GLU 16 HG2 0.06 -0.07 -0.01 -0.04 2.34 2.28 1zryA1 GLU 16 HG3 0.05 0.03 0.00 -0.04 2.34 2.39 1zryA1 PHE 17 H 0.22 0.38 -0.09 -0.55 8.34 8.29 1zryA1 PHE 17 HA -0.04 -0.08 0.39 -0.75 4.62 4.14 1zryA1 PHE 17 HB2 -0.07 -0.13 0.04 -0.04 3.15 2.95 1zryA1 PHE 17 HB3 -0.09 0.25 0.16 -0.04 3.06 3.35 1zryA1 PHE 17 HD2 -0.67 0.01 -0.01 -0.04 7.28 6.57 1zryA1 PHE 17 HE2 -0.34 -0.00 -0.09 -0.04 7.38 6.91 1zryA1 PHE 17 HZ -0.16 -0.01 -0.09 -0.04 7.32 7.01 1zryA1 LEU 18 H -0.09 0.56 -0.17 -0.55 8.37 8.13 1zryA1 LEU 18 HA -0.75 -0.04 0.40 -0.75 4.35 3.19 1zryA1 LEU 18 HB2 -0.03 -0.07 -0.02 -0.04 1.64 1.48 1zryA1 LEU 18 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 1zryA1 LEU 18 HG -0.06 0.18 0.01 -0.04 1.64 1.73 1zryA1 LEU 18 HD13 -0.06 0.02 -0.06 -0.04 0.93 0.80 1zryA1 LEU 18 HD23 -0.14 -0.03 -0.09 -0.04 0.89 0.60 1zryA1 LYS 19 H -0.08 0.48 -0.18 -0.55 8.42 8.08 1zryA1 LYS 19 HA -0.07 0.04 0.27 -0.75 4.32 3.81 1zryA1 LYS 19 HB2 -0.01 0.12 0.16 -0.04 1.87 2.09 1zryA1 LYS 19 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.78 1zryA1 LYS 19 HG2 -0.00 -0.08 0.01 -0.04 1.46 1.35 1zryA1 LYS 19 HG3 -0.02 0.02 0.08 -0.04 1.46 1.51 1zryA1 LYS 19 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 1zryA1 LYS 19 HD3 -0.03 0.06 0.02 -0.04 1.68 1.68 1zryA1 LYS 19 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1zryA1 LYS 19 HE3 -0.02 0.13 0.01 -0.04 2.99 3.06 1zryA1 ALA 20 H -0.09 0.27 -0.36 -0.55 8.40 7.68 1zryA1 ALA 20 HA 0.04 0.01 0.51 -0.75 4.34 4.15 1zryA1 ALA 20 HB3 0.18 -0.01 0.09 -0.04 1.41 1.63 1zryA1 LEU 21 H -0.23 0.33 -0.22 -0.55 8.37 7.71 1zryA1 LEU 21 HA -0.05 -0.01 0.54 -0.75 4.35 4.07 1zryA1 LEU 21 HB2 -0.24 0.13 0.03 -0.04 1.64 1.51 1zryA1 LEU 21 HB3 -0.14 -0.13 -0.14 -0.04 1.64 1.19 1zryA1 LEU 21 HG -0.67 0.24 0.09 -0.04 1.64 1.26 1zryA1 LEU 21 HD13 -0.43 -0.04 -0.07 -0.04 0.93 0.34 1zryA1 LEU 21 HD23 -0.25 -0.05 -0.11 -0.04 0.89 0.44 1zryA1 ALA 22 H -0.04 0.29 0.10 -0.55 8.40 8.21 1zryA1 ALA 22 HA -0.03 0.17 0.49 -0.75 4.34 4.21 1zryA1 ALA 22 HB3 -0.01 0.01 0.18 -0.04 1.41 1.55 1zryA1 LEU 23 H -0.07 0.39 -0.38 -0.55 8.37 7.77 1zryA1 LEU 23 HA -0.03 0.14 0.80 -0.75 4.35 4.51 1zryA1 LEU 23 HB2 -0.07 0.05 -0.02 -0.04 1.64 1.57 1zryA1 LEU 23 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1zryA1 LEU 23 HG -0.04 0.06 -0.04 -0.04 1.64 1.58 1zryA1 LEU 23 HD13 -0.11 -0.01 -0.15 -0.04 0.93 0.61 1zryA1 LEU 23 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1zryA1 PRO 24 HA -0.02 0.18 0.49 -0.51 4.44 4.58 1zryA1 PRO 24 HB2 -0.01 -0.10 0.10 -0.04 2.28 2.22 1zryA1 PRO 24 HB3 -0.01 0.13 0.11 -0.04 2.02 2.20 1zryA1 PRO 24 HG2 -0.02 -0.19 0.08 -0.04 2.03 1.86 1zryA1 PRO 24 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 1zryA1 PRO 24 HD2 -0.02 0.07 0.24 -0.04 3.68 3.94 1zryA1 PRO 24 HD3 -0.02 0.29 0.22 -0.04 3.65 4.11 1zryA1 GLU 25 H -0.02 0.19 0.17 -0.55 8.60 8.39 1zryA1 GLU 25 HA -0.03 0.15 0.27 -0.75 4.29 3.93 1zryA1 GLU 25 HB2 -0.02 0.06 0.15 -0.04 2.09 2.25 1zryA1 GLU 25 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 1zryA1 GLU 25 HG2 -0.02 -0.00 -0.10 -0.04 2.34 2.18 1zryA1 GLU 25 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1zryA1 ASP 26 H -0.02 0.08 -0.13 -0.55 8.40 7.79 1zryA1 ASP 26 HA -0.02 0.10 0.43 -0.75 4.63 4.39 1zryA1 ASP 26 HB2 -0.01 0.06 0.04 -0.04 2.71 2.76 1zryA1 ASP 26 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 1zryA1 LEU 27 H -0.02 0.09 -0.21 -0.55 8.37 7.69 1zryA1 LEU 27 HA -0.02 0.06 0.57 -0.75 4.35 4.21 1zryA1 LEU 27 HB2 -0.02 0.11 0.12 -0.04 1.64 1.80 1zryA1 LEU 27 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.57 1zryA1 LEU 27 HG -0.01 0.04 0.07 -0.04 1.64 1.70 1zryA1 LEU 27 HD13 -0.01 0.01 0.07 -0.04 0.93 0.96 1zryA1 LEU 27 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1zryA1 ILE 28 H -0.03 0.36 -0.31 -0.55 8.25 7.71 1zryA1 ILE 28 HA -0.06 0.01 0.32 -0.75 4.18 3.69 1zryA1 ILE 28 HB -0.04 0.01 0.06 -0.04 1.89 1.88 1zryA1 ILE 28 HG12 -0.06 -0.01 -0.09 -0.04 1.49 1.28 1zryA1 ILE 28 HG13 -0.05 0.03 -0.26 -0.04 1.21 0.89 1zryA1 ILE 28 HG23 -0.06 0.02 -0.07 -0.04 0.93 0.79 1zryA1 ILE 28 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.58 1zryA1 LYS 29 H -0.04 0.38 -0.28 -0.55 8.42 7.92 1zryA1 LYS 29 HA -0.04 0.00 0.40 -0.75 4.32 3.92 1zryA1 LYS 29 HB2 -0.03 0.04 0.16 -0.04 1.87 2.01 1zryA1 LYS 29 HB3 -0.03 0.03 0.04 -0.04 1.79 1.78 1zryA1 LYS 29 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.41 1zryA1 LYS 29 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 1zryA1 LYS 29 HD2 -0.04 0.02 0.07 -0.04 1.69 1.70 1zryA1 LYS 29 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 1zryA1 LYS 29 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1zryA1 LYS 29 HE3 -0.03 0.07 -0.47 -0.04 2.99 2.52 1zryA1 MET 30 H -0.04 0.27 -0.34 -0.55 8.47 7.81 1zryA1 MET 30 HA -0.05 0.03 0.56 -0.75 4.52 4.31 1zryA1 MET 30 HB2 -0.03 0.17 0.20 -0.04 2.15 2.45 1zryA1 MET 30 HB3 -0.02 -0.08 0.05 -0.04 2.03 1.94 1zryA1 MET 30 HG2 -0.02 0.04 0.05 -0.04 2.63 2.65 1zryA1 MET 30 HG3 -0.01 0.00 0.05 -0.04 2.56 2.56 1zryA1 MET 30 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1zryA1 ALA 31 H -0.07 0.60 0.06 -0.55 8.40 8.44 1zryA1 ALA 31 HA -0.11 -0.09 0.32 -0.75 4.34 3.70 1zryA1 ALA 31 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.38 1zryA1 ARG 32 H -0.46 -0.00 0.50 -0.55 8.46 7.95 1zryA1 ARG 32 HA -1.14 -0.06 0.50 -0.75 4.34 2.88 1zryA1 ARG 32 HB2 -0.21 0.22 -0.58 -0.04 1.90 1.28 1zryA1 ARG 32 HB3 -0.20 -0.01 -0.11 -0.04 1.80 1.45 1zryA1 ARG 32 HG2 -0.15 -0.13 0.12 -0.04 1.67 1.47 1zryA1 ARG 32 HG3 -0.19 0.10 0.20 -0.04 1.67 1.73 1zryA1 ARG 32 HD2 -0.05 -0.12 0.02 -0.04 3.22 3.02 1zryA1 ARG 32 HD3 -0.09 0.15 -0.07 -0.04 3.22 3.17 1zryA1 ASP 33 H -0.22 0.63 0.33 -0.55 8.40 8.60 1zryA1 ASP 33 HA -0.04 0.15 0.75 -0.75 4.63 4.74 1zryA1 ASP 33 HB2 -0.02 -0.04 0.17 -0.04 2.71 2.78 1zryA1 ASP 33 HB3 -0.05 -0.00 0.06 -0.04 2.70 2.66 1zryA1 ILE 34 H -0.13 -0.11 0.10 -0.55 8.25 7.57 1zryA1 ILE 34 HA 0.05 0.03 0.48 -0.75 4.18 3.98 1zryA1 ILE 34 HB 0.15 -0.06 0.07 -0.04 1.89 2.01 1zryA1 ILE 34 HG12 0.02 0.04 -0.03 -0.04 1.49 1.48 1zryA1 ILE 34 HG13 -0.03 0.07 -0.29 -0.04 1.21 0.92 1zryA1 ILE 34 HG23 0.12 -0.00 -0.19 -0.04 0.93 0.81 1zryA1 ILE 34 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 1zryA1 LYS 35 H 0.08 0.16 0.18 -0.55 8.42 8.29 1zryA1 LYS 35 HA 0.12 0.13 0.72 -0.75 4.32 4.53 1zryA1 LYS 35 HB2 0.07 -0.05 0.20 -0.04 1.87 2.05 1zryA1 LYS 35 HB3 0.08 0.06 0.02 -0.04 1.79 1.91 1zryA1 LYS 35 HG2 0.10 -0.01 -0.18 -0.04 1.46 1.33 1zryA1 LYS 35 HG3 0.08 0.21 -0.10 -0.04 1.46 1.60 1zryA1 LYS 35 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.68 1zryA1 LYS 35 HD3 0.06 -0.04 0.02 -0.04 1.68 1.67 1zryA1 LYS 35 HE2 0.10 -0.07 -0.19 -0.04 2.99 2.79 1zryA1 LYS 35 HE3 0.09 -0.03 -0.01 -0.04 2.99 3.00 1zryA1 PRO 36 HA 0.08 0.24 0.70 -0.51 4.44 4.94 1zryA1 PRO 36 HB2 0.07 0.03 -0.12 -0.04 2.28 2.22 1zryA1 PRO 36 HB3 0.08 -0.02 0.01 -0.04 2.02 2.05 1zryA1 PRO 36 HG2 0.05 -0.04 0.06 -0.04 2.03 2.06 1zryA1 PRO 36 HG3 0.04 0.02 -0.02 -0.04 2.03 2.03 1zryA1 PRO 36 HD2 0.08 0.10 0.18 -0.04 3.68 3.99 1zryA1 PRO 36 HD3 0.12 0.16 -0.13 -0.04 3.65 3.75 1zryA1 ILE 37 H 0.08 0.42 0.39 -0.55 8.25 8.59 1zryA1 ILE 37 HA 0.12 0.20 0.99 -0.75 4.18 4.73 1zryA1 ILE 37 HB 0.07 0.03 0.14 -0.04 1.89 2.09 1zryA1 ILE 37 HG12 0.09 0.22 0.11 -0.04 1.49 1.86 1zryA1 ILE 37 HG13 0.05 -0.04 -0.00 -0.04 1.21 1.17 1zryA1 ILE 37 HG23 0.06 -0.01 0.13 -0.04 0.93 1.06 1zryA1 ILE 37 HD13 0.06 -0.04 -0.34 -0.04 0.88 0.52 1zryA1 VAL 38 H 0.18 0.71 0.35 -0.55 8.24 8.94 1zryA1 VAL 38 HA 0.14 0.24 0.94 -0.75 4.13 4.70 1zryA1 VAL 38 HB 0.21 -0.02 0.02 -0.04 2.12 2.29 1zryA1 VAL 38 HG13 0.23 0.01 -0.07 -0.04 0.97 1.10 1zryA1 VAL 38 HG23 0.11 -0.01 -0.17 -0.04 0.95 0.84 1zryA1 GLU 39 H 0.15 0.62 0.25 -0.55 8.60 9.08 1zryA1 GLU 39 HA 0.10 0.19 1.03 -0.75 4.29 4.85 1zryA1 GLU 39 HB2 0.07 -0.05 -0.19 -0.04 2.09 1.89 1zryA1 GLU 39 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 1zryA1 GLU 39 HG2 0.02 0.06 0.03 -0.04 2.34 2.42 1zryA1 GLU 39 HG3 0.02 -0.03 -0.10 -0.04 2.34 2.19 1zryA1 ILE 40 H 0.16 0.74 0.40 -0.55 8.25 9.00 1zryA1 ILE 40 HA 0.15 0.20 0.96 -0.75 4.18 4.74 1zryA1 ILE 40 HB 0.34 0.17 0.17 -0.04 1.89 2.52 1zryA1 ILE 40 HG12 0.25 -0.03 -0.07 -0.04 1.49 1.60 1zryA1 ILE 40 HG13 0.38 -0.02 -0.10 -0.04 1.21 1.43 1zryA1 ILE 40 HG23 0.27 -0.04 -0.24 -0.04 0.93 0.88 1zryA1 ILE 40 HD13 0.39 0.02 -0.09 -0.04 0.88 1.16 1zryA1 GLN 41 H 0.09 0.67 0.38 -0.55 8.47 9.06 1zryA1 GLN 41 HA 0.04 0.13 0.86 -0.75 4.36 4.63 1zryA1 GLN 41 HB2 0.02 0.02 -0.18 -0.04 2.15 1.97 1zryA1 GLN 41 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.98 1zryA1 GLN 41 HG2 -0.01 0.03 0.03 -0.04 2.40 2.41 1zryA1 GLN 41 HG3 -0.02 -0.02 -0.05 -0.04 2.39 2.26 1zryA1 GLN 41 HE21 -0.03 -0.06 0.07 -0.04 6.97 6.91 1zryA1 GLN 41 HE22 -0.06 0.33 0.12 -0.04 7.69 8.04 1zryA1 GLN 42 H -0.00 0.18 0.18 -0.55 8.47 8.27 1zryA1 GLN 42 HA -0.32 0.16 0.89 -0.75 4.36 4.33 1zryA1 GLN 42 HB2 -0.09 0.09 0.05 -0.04 2.15 2.17 1zryA1 GLN 42 HB3 0.22 -0.04 0.01 -0.04 2.02 2.18 1zryA1 GLN 42 HG2 0.04 0.00 0.08 -0.04 2.40 2.49 1zryA1 GLN 42 HG3 -0.04 -0.02 -0.04 -0.04 2.39 2.26 1zryA1 GLN 42 HE21 0.05 0.01 -0.04 -0.04 6.97 6.95 1zryA1 GLN 42 HE22 -0.01 -0.05 -0.10 -0.04 7.69 7.49 1zryA1 LYS 43 H -0.88 0.65 0.41 -0.55 8.42 8.05 1zryA1 LYS 43 HA -0.20 0.10 0.59 -0.75 4.32 4.06 1zryA1 LYS 43 HB2 -0.34 0.08 -0.04 -0.04 1.87 1.53 1zryA1 LYS 43 HB3 -0.24 -0.16 0.03 -0.04 1.79 1.37 1zryA1 LYS 43 HG2 -0.13 -0.03 -0.00 -0.04 1.46 1.26 1zryA1 LYS 43 HG3 -0.13 0.01 0.13 -0.04 1.46 1.43 1zryA1 LYS 43 HD2 -0.09 0.01 -0.05 -0.04 1.69 1.51 1zryA1 LYS 43 HD3 -0.15 0.15 -0.36 -0.04 1.68 1.28 1zryA1 LYS 43 HE2 -0.17 -0.05 -0.22 -0.04 2.99 2.51 1zryA1 LYS 43 HE3 -0.10 -0.01 -0.10 -0.04 2.99 2.75 1zryA1 GLY 44 H -0.15 0.16 0.14 -0.55 8.43 8.04 1zryA1 GLY 44 HA2 -0.07 0.10 0.39 -0.51 4.01 3.91 1zryA1 GLY 44 HA3 -0.09 0.01 0.37 -0.51 4.01 3.80 1zryA1 ASP 45 H -0.12 0.04 -0.04 -0.55 8.40 7.73 1zryA1 ASP 45 HA 0.04 0.23 0.73 -0.75 4.63 4.88 1zryA1 ASP 45 HB2 -0.02 0.01 0.06 -0.04 2.71 2.73 1zryA1 ASP 45 HB3 0.02 -0.17 0.24 -0.04 2.70 2.75 1zryA1 ASP 46 H -0.45 0.30 -0.31 -0.55 8.40 7.39 1zryA1 ASP 46 HA -0.18 0.20 1.05 -0.75 4.63 4.95 1zryA1 ASP 46 HB2 -0.22 -0.05 -0.02 -0.04 2.71 2.37 1zryA1 ASP 46 HB3 -0.16 0.08 0.01 -0.04 2.70 2.59 1zryA1 PHE 47 H -0.30 0.68 0.37 -0.55 8.34 8.54 1zryA1 PHE 47 HA -0.25 0.21 0.98 -0.75 4.62 4.81 1zryA1 PHE 47 HB2 -1.86 -0.03 0.05 -0.04 3.15 1.27 1zryA1 PHE 47 HB3 -0.53 0.03 -0.02 -0.04 3.06 2.50 1zryA1 PHE 47 HD2 -0.27 -0.00 -0.21 -0.04 7.28 6.76 1zryA1 PHE 47 HE2 -0.04 -0.04 -0.13 -0.04 7.38 7.14 1zryA1 PHE 47 HZ -0.03 0.05 -0.05 -0.04 7.32 7.26 1zryA1 VAL 48 H -0.05 0.66 0.36 -0.55 8.24 8.66 1zryA1 VAL 48 HA -0.02 0.13 1.01 -0.75 4.13 4.50 1zryA1 VAL 48 HB -0.02 -0.01 0.13 -0.04 2.12 2.19 1zryA1 VAL 48 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 1zryA1 VAL 48 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.72 1zryA1 VAL 49 H 0.06 0.72 0.39 -0.55 8.24 8.86 1zryA1 VAL 49 HA 0.12 0.14 0.93 -0.75 4.13 4.56 1zryA1 VAL 49 HB 0.12 -0.04 0.03 -0.04 2.12 2.19 1zryA1 VAL 49 HG13 0.14 0.01 -0.13 -0.04 0.97 0.94 1zryA1 VAL 49 HG23 0.19 -0.02 -0.26 -0.04 0.95 0.82 1zryA1 THR 50 H 0.10 0.65 0.33 -0.55 8.28 8.81 1zryA1 THR 50 HA 0.06 0.06 0.86 -0.75 4.39 4.62 1zryA1 THR 50 HB 0.07 0.10 0.20 -0.04 4.32 4.65 1zryA1 THR 50 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.11 1zryA1 SER 51 H 0.06 0.22 0.06 -0.55 8.46 8.26 1zryA1 SER 51 HA 0.09 0.30 0.87 -0.75 4.49 4.99 1zryA1 SER 51 HB2 0.07 -0.16 -0.01 -0.04 3.95 3.80 1zryA1 SER 51 HB3 0.08 -0.01 0.06 -0.04 3.93 4.02 1zryA1 LYS 52 H 0.07 0.62 0.30 -0.55 8.42 8.86 1zryA1 LYS 52 HA 0.05 0.07 0.84 -0.75 4.32 4.52 1zryA1 LYS 52 HB2 0.05 -0.02 -0.11 -0.04 1.87 1.75 1zryA1 LYS 52 HB3 0.05 0.01 0.11 -0.04 1.79 1.91 1zryA1 LYS 52 HG2 0.03 0.00 0.06 -0.04 1.46 1.52 1zryA1 LYS 52 HG3 0.03 -0.00 -0.02 -0.04 1.46 1.43 1zryA1 LYS 52 HD2 0.04 -0.02 -0.28 -0.04 1.69 1.39 1zryA1 LYS 52 HD3 0.03 -0.01 0.05 -0.04 1.68 1.71 1zryA1 LYS 52 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 1zryA1 LYS 52 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 1zryA1 THR 53 H 0.04 0.32 0.19 -0.55 8.28 8.29 1zryA1 THR 53 HA 0.05 0.22 0.58 -0.75 4.39 4.48 1zryA1 THR 53 HB 0.06 0.06 -0.07 -0.04 4.32 4.33 1zryA1 THR 53 HG23 0.07 0.00 -0.16 -0.04 1.22 1.10 1zryA1 PRO 54 HA 0.02 0.11 0.59 -0.51 4.44 4.66 1zryA1 PRO 54 HB2 0.01 0.04 0.17 -0.04 2.28 2.47 1zryA1 PRO 54 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1zryA1 PRO 54 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1zryA1 PRO 54 HG3 0.02 0.06 0.07 -0.04 2.03 2.15 1zryA1 PRO 54 HD2 0.05 0.08 0.09 -0.04 3.68 3.86 1zryA1 PRO 54 HD3 0.04 0.18 0.08 -0.04 3.65 3.91 1zryA1 ARG 55 H 0.03 0.44 -0.30 -0.55 8.46 8.07 1zryA1 ARG 55 HA 0.02 0.11 0.57 -0.75 4.34 4.28 1zryA1 ARG 55 HB2 0.03 0.08 -0.28 -0.04 1.90 1.69 1zryA1 ARG 55 HB3 0.03 -0.07 -0.05 -0.04 1.80 1.67 1zryA1 ARG 55 HG2 0.02 -0.00 -0.16 -0.04 1.67 1.48 1zryA1 ARG 55 HG3 0.01 0.00 0.05 -0.04 1.67 1.70 1zryA1 ARG 55 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 1zryA1 ARG 55 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.10 1zryA1 GLN 56 H 0.03 0.29 0.17 -0.55 8.47 8.41 1zryA1 GLN 56 HA 0.02 0.07 0.32 -0.75 4.36 4.03 1zryA1 GLN 56 HB2 0.02 0.00 0.06 -0.04 2.15 2.20 1zryA1 GLN 56 HB3 0.02 0.20 0.16 -0.04 2.02 2.35 1zryA1 GLN 56 HG2 0.03 -0.04 -0.30 -0.04 2.40 2.05 1zryA1 GLN 56 HG3 0.03 -0.06 -0.36 -0.04 2.39 1.96 1zryA1 GLN 56 HE21 0.03 0.05 -0.26 -0.04 6.97 6.74 1zryA1 GLN 56 HE22 0.02 0.01 -0.14 -0.04 7.69 7.54 1zryA1 THR 57 H 0.03 0.19 0.14 -0.55 8.28 8.08 1zryA1 THR 57 HA 0.04 0.16 0.85 -0.75 4.39 4.68 1zryA1 THR 57 HB 0.03 0.06 0.18 -0.04 4.32 4.55 1zryA1 THR 57 HG23 0.03 0.00 0.10 -0.04 1.22 1.31 1zryA1 VAL 58 H 0.05 0.23 -0.01 -0.55 8.24 7.95 1zryA1 VAL 58 HA 0.04 0.12 0.44 -0.75 4.13 3.97 1zryA1 VAL 58 HB 0.06 -0.03 0.10 -0.04 2.12 2.21 1zryA1 VAL 58 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 1zryA1 VAL 58 HG23 0.05 0.02 -0.12 -0.04 0.95 0.85 1zryA1 THR 59 H 0.04 0.56 0.00 -0.55 8.28 8.33 1zryA1 THR 59 HA 0.06 0.18 0.89 -0.75 4.39 4.76 1zryA1 THR 59 HB 0.03 0.01 0.19 -0.04 4.32 4.51 1zryA1 THR 59 HG23 0.03 0.00 -0.00 -0.04 1.22 1.21 1zryA1 ASN 60 H 0.07 0.74 0.46 -0.55 8.53 9.24 1zryA1 ASN 60 HA 0.06 0.13 0.80 -0.75 4.76 4.99 1zryA1 ASN 60 HB2 0.09 -0.01 0.04 -0.04 2.88 2.96 1zryA1 ASN 60 HB3 0.08 0.07 0.30 -0.04 2.79 3.19 1zryA1 ASN 60 HD21 0.06 0.21 -0.50 -0.04 7.03 6.76 1zryA1 ASN 60 HD22 0.05 -0.04 -0.31 -0.04 7.74 7.40 1zryA1 SER 61 H 0.10 0.36 0.29 -0.55 8.46 8.67 1zryA1 SER 61 HA 0.08 0.10 0.68 -0.75 4.49 4.60 1zryA1 SER 61 HB2 -0.02 0.09 0.18 -0.04 3.95 4.16 1zryA1 SER 61 HB3 0.02 0.05 -0.02 -0.04 3.93 3.94 1zryA1 PHE 62 H -0.15 0.77 0.42 -0.55 8.34 8.82 1zryA1 PHE 62 HA 0.04 0.13 0.65 -0.75 4.62 4.68 1zryA1 PHE 62 HB2 0.03 0.15 0.07 -0.04 3.15 3.36 1zryA1 PHE 62 HB3 0.01 -0.03 0.01 -0.04 3.06 3.01 1zryA1 PHE 62 HD2 0.03 0.01 -0.39 -0.04 7.28 6.88 1zryA1 PHE 62 HE2 -0.21 0.02 -0.18 -0.04 7.38 6.96 1zryA1 PHE 62 HZ -0.48 -0.04 -0.08 -0.04 7.32 6.68 1zryA1 THR 63 H 0.20 0.78 0.38 -0.55 8.28 9.09 1zryA1 THR 63 HA 0.07 0.20 0.99 -0.75 4.39 4.90 1zryA1 THR 63 HB 0.07 -0.15 0.15 -0.04 4.32 4.35 1zryA1 THR 63 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 1zryA1 LEU 64 H 0.14 0.66 0.22 -0.55 8.37 8.84 1zryA1 LEU 64 HA 0.11 0.09 0.32 -0.75 4.35 4.12 1zryA1 LEU 64 HB2 -0.05 -0.08 0.21 -0.04 1.64 1.68 1zryA1 LEU 64 HB3 -0.60 -0.02 0.06 -0.04 1.64 1.04 1zryA1 LEU 64 HG 0.25 0.14 0.01 -0.04 1.64 2.00 1zryA1 LEU 64 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1zryA1 LEU 64 HD23 0.02 -0.05 -0.28 -0.04 0.89 0.55 1zryA1 GLY 65 H 0.06 0.09 -0.02 -0.55 8.43 8.01 1zryA1 GLY 65 HA2 0.14 0.18 0.57 -0.51 4.01 4.40 1zryA1 GLY 65 HA3 0.09 -0.01 0.37 -0.51 4.01 3.95 1zryA1 LYS 66 H 0.10 0.44 -0.65 -0.55 8.42 7.76 1zryA1 LYS 66 HA 0.04 0.10 0.47 -0.75 4.32 4.18 1zryA1 LYS 66 HB2 0.04 0.01 -0.32 -0.04 1.87 1.56 1zryA1 LYS 66 HB3 0.05 -0.14 0.11 -0.04 1.79 1.77 1zryA1 LYS 66 HG2 0.03 0.06 0.12 -0.04 1.46 1.63 1zryA1 LYS 66 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1zryA1 LYS 66 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 1zryA1 LYS 66 HD3 0.03 0.03 -0.17 -0.04 1.68 1.53 1zryA1 LYS 66 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1zryA1 LYS 66 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 1zryA1 GLU 67 H 0.07 0.13 0.21 -0.55 8.60 8.47 1zryA1 GLU 67 HA 0.05 0.19 0.82 -0.75 4.29 4.60 1zryA1 GLU 67 HB2 0.04 -0.05 -0.02 -0.04 2.09 2.02 1zryA1 GLU 67 HB3 0.04 0.01 0.06 -0.04 1.99 2.06 1zryA1 GLU 67 HG2 0.03 0.04 0.06 -0.04 2.34 2.42 1zryA1 GLU 67 HG3 0.03 0.07 -0.45 -0.04 2.34 1.95 1zryA1 ALA 68 H 0.05 0.32 0.24 -0.55 8.40 8.46 1zryA1 ALA 68 HA 0.13 0.14 0.73 -0.75 4.34 4.60 1zryA1 ALA 68 HB3 0.05 0.03 -0.01 -0.04 1.41 1.44 1zryA1 ASP 69 H 0.09 0.45 0.15 -0.55 8.40 8.55 1zryA1 ASP 69 HA 0.02 0.06 0.50 -0.75 4.63 4.46 1zryA1 ASP 69 HB2 0.03 0.09 0.00 -0.04 2.71 2.79 1zryA1 ASP 69 HB3 0.04 -0.01 0.13 -0.04 2.70 2.82 1zryA1 ILE 70 H 0.01 0.21 0.01 -0.55 8.25 7.93 1zryA1 ILE 70 HA 0.05 0.13 0.85 -0.75 4.18 4.45 1zryA1 ILE 70 HB -0.03 0.02 0.15 -0.04 1.89 1.99 1zryA1 ILE 70 HG12 -0.00 -0.10 -0.15 -0.04 1.49 1.19 1zryA1 ILE 70 HG13 -0.06 0.01 -0.10 -0.04 1.21 1.02 1zryA1 ILE 70 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 1zryA1 ILE 70 HD13 0.19 0.04 -0.28 -0.04 0.88 0.80 1zryA1 THR 71 H 0.03 0.19 0.06 -0.55 8.28 8.01 1zryA1 THR 71 HA 0.02 0.12 0.75 -0.75 4.39 4.53 1zryA1 THR 71 HB 0.02 -0.02 -0.10 -0.04 4.32 4.18 1zryA1 THR 71 HG23 0.03 0.02 -0.13 -0.04 1.22 1.09 1zryA1 THR 72 H 0.03 0.22 0.15 -0.55 8.28 8.13 1zryA1 THR 72 HA 0.04 0.16 0.56 -0.75 4.39 4.40 1zryA1 THR 72 HB 0.05 -0.11 -0.01 -0.04 4.32 4.22 1zryA1 THR 72 HG23 0.07 0.03 -0.21 -0.04 1.22 1.07 1zryA1 MET 73 H 0.03 0.16 -0.10 -0.55 8.47 8.01 1zryA1 MET 73 HA 0.02 0.14 0.50 -0.75 4.52 4.42 1zryA1 MET 73 HB2 0.02 0.08 -0.25 -0.04 2.15 1.96 1zryA1 MET 73 HB3 0.02 -0.03 -0.01 -0.04 2.03 1.98 1zryA1 MET 73 HG2 0.01 0.04 -0.04 -0.04 2.63 2.60 1zryA1 MET 73 HG3 0.01 0.00 -0.02 -0.04 2.56 2.52 1zryA1 MET 73 HE3 0.01 0.01 -0.02 -0.04 2.10 2.05 1zryA1 ASP 74 H 0.02 0.16 -0.14 -0.55 8.40 7.90 1zryA1 ASP 74 HA -0.01 0.16 0.47 -0.75 4.63 4.49 1zryA1 ASP 74 HB2 -0.06 0.02 -0.06 -0.04 2.71 2.57 1zryA1 ASP 74 HB3 -0.01 0.16 0.02 -0.04 2.70 2.82 1zryA1 GLY 75 H 0.02 0.05 0.00 -0.55 8.43 7.96 1zryA1 GLY 75 HA2 0.02 0.18 0.79 -0.51 4.01 4.49 1zryA1 GLY 75 HA3 0.05 0.01 0.41 -0.51 4.01 3.97 1zryA1 LYS 76 H 0.07 0.16 0.14 -0.55 8.42 8.24 1zryA1 LYS 76 HA 0.03 0.16 0.74 -0.75 4.32 4.49 1zryA1 LYS 76 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 1zryA1 LYS 76 HB3 0.03 0.10 0.06 -0.04 1.79 1.94 1zryA1 LYS 76 HG2 0.03 0.02 0.00 -0.04 1.46 1.47 1zryA1 LYS 76 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1zryA1 LYS 76 HD2 0.03 0.13 -0.51 -0.04 1.69 1.29 1zryA1 LYS 76 HD3 0.04 -0.04 -0.13 -0.04 1.68 1.51 1zryA1 LYS 76 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1zryA1 LYS 76 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 1zryA1 LYS 77 H 0.02 0.13 0.13 -0.55 8.42 8.15 1zryA1 LYS 77 HA 0.03 0.02 0.43 -0.75 4.32 4.04 1zryA1 LYS 77 HB2 0.01 0.03 0.00 -0.04 1.87 1.88 1zryA1 LYS 77 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 1zryA1 LYS 77 HG2 0.01 -0.04 0.14 -0.04 1.46 1.52 1zryA1 LYS 77 HG3 0.01 0.01 -0.03 -0.04 1.46 1.40 1zryA1 LYS 77 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1zryA1 LYS 77 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1zryA1 LYS 77 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1zryA1 LYS 77 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1zryA1 LEU 78 H 0.02 0.22 0.11 -0.55 8.37 8.17 1zryA1 LEU 78 HA 0.01 0.08 0.72 -0.75 4.35 4.40 1zryA1 LEU 78 HB2 0.04 0.03 0.15 -0.04 1.64 1.82 1zryA1 LEU 78 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 1zryA1 LEU 78 HG 0.07 0.15 -0.29 -0.04 1.64 1.53 1zryA1 LEU 78 HD13 0.16 0.00 0.04 -0.04 0.93 1.09 1zryA1 LEU 78 HD23 0.06 -0.02 0.10 -0.04 0.89 0.99 1zryA1 LYS 79 H -0.02 0.30 0.05 -0.55 8.42 8.20 1zryA1 LYS 79 HA -0.07 0.03 0.50 -0.75 4.32 4.02 1zryA1 LYS 79 HB2 -0.03 0.13 -0.24 -0.04 1.87 1.70 1zryA1 LYS 79 HB3 -0.02 0.01 -0.08 -0.04 1.79 1.66 1zryA1 LYS 79 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.32 1zryA1 LYS 79 HG3 -0.05 -0.05 -0.15 -0.04 1.46 1.16 1zryA1 LYS 79 HD2 -0.04 0.10 0.07 -0.04 1.69 1.78 1zryA1 LYS 79 HD3 -0.05 -0.04 -0.11 -0.04 1.68 1.44 1zryA1 LYS 79 HE2 -0.15 -0.04 -0.08 -0.04 2.99 2.69 1zryA1 LYS 79 HE3 -0.13 -0.14 -0.06 -0.04 2.99 2.62 1zryA1 CYS 80 H -0.08 0.10 0.02 -0.55 8.50 7.99 1zryA1 CYS 80 HA -0.04 0.16 0.61 -0.75 4.58 4.56 1zryA1 CYS 80 HB2 -0.04 0.07 -0.13 -0.04 2.97 2.82 1zryA1 CYS 80 HB3 -0.07 -0.09 0.00 -0.04 2.97 2.78 1zryA1 THR 81 H -0.10 0.23 0.18 -0.55 8.28 8.04 1zryA1 THR 81 HA -0.07 0.13 0.47 -0.75 4.39 4.17 1zryA1 THR 81 HB -0.06 0.16 -0.12 -0.04 4.32 4.27 1zryA1 THR 81 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 1zryA1 VAL 82 H -0.10 0.36 0.14 -0.55 8.24 8.10 1zryA1 VAL 82 HA -0.28 0.03 0.54 -0.75 4.13 3.67 1zryA1 VAL 82 HB -1.10 0.02 -0.01 -0.04 2.12 0.99 1zryA1 VAL 82 HG13 -0.44 -0.01 -0.15 -0.04 0.97 0.33 1zryA1 VAL 82 HG23 -0.36 0.01 -0.09 -0.04 0.95 0.46 1zryA1 HIS 83 H -0.19 0.15 0.09 -0.55 8.41 7.92 1zryA1 HIS 83 HA 0.01 0.12 0.46 -0.75 4.63 4.47 1zryA1 HIS 83 HB2 -0.06 0.05 -0.40 -0.04 3.26 2.81 1zryA1 HIS 83 HB3 -0.06 0.04 -0.11 -0.04 3.20 3.03 1zryA1 HIS 83 HD2 0.02 0.28 0.11 -0.04 6.97 7.34 1zryA1 HIS 83 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 1zryA1 LEU 84 H -0.12 0.26 0.06 -0.55 8.37 8.01 1zryA1 LEU 84 HA -0.10 0.09 0.59 -0.75 4.35 4.17 1zryA1 LEU 84 HB2 -0.11 -0.05 -0.09 -0.04 1.64 1.35 1zryA1 LEU 84 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 1zryA1 LEU 84 HG 0.03 0.03 -0.07 -0.04 1.64 1.58 1zryA1 LEU 84 HD13 -0.00 0.01 -0.32 -0.04 0.93 0.57 1zryA1 LEU 84 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 1zryA1 ALA 85 H -0.04 0.54 0.06 -0.55 8.40 8.42 1zryA1 ALA 85 HA 0.03 0.16 0.77 -0.75 4.34 4.54 1zryA1 ALA 85 HB3 -0.00 -0.00 -0.05 -0.04 1.41 1.31 1zryA1 ASN 86 H -0.01 0.15 -0.01 -0.55 8.53 8.11 1zryA1 ASN 86 HA 0.03 0.18 0.58 -0.75 4.76 4.80 1zryA1 ASN 86 HB2 0.03 0.12 -0.14 -0.04 2.88 2.85 1zryA1 ASN 86 HB3 0.04 -0.13 0.06 -0.04 2.79 2.72 1zryA1 ASN 86 HD21 0.04 -0.02 -0.01 -0.04 7.03 7.00 1zryA1 ASN 86 HD22 0.04 0.02 -0.02 -0.04 7.74 7.73 1zryA1 GLY 87 H 0.07 0.10 0.09 -0.55 8.43 8.14 1zryA1 GLY 87 HA2 0.13 0.14 0.56 -0.51 4.01 4.33 1zryA1 GLY 87 HA3 0.22 -0.03 0.35 -0.51 4.01 4.05 1zryA1 LYS 88 H -0.12 0.11 -0.05 -0.55 8.42 7.80 1zryA1 LYS 88 HA -0.18 0.15 0.20 -0.75 4.32 3.74 1zryA1 LYS 88 HB2 -0.70 -0.04 0.15 -0.04 1.87 1.24 1zryA1 LYS 88 HB3 -0.43 0.08 0.18 -0.04 1.79 1.57 1zryA1 LYS 88 HG2 -0.22 0.19 0.20 -0.04 1.46 1.58 1zryA1 LYS 88 HG3 -0.12 -0.09 -0.22 -0.04 1.46 0.99 1zryA1 LYS 88 HD2 -1.17 0.03 -0.03 -0.04 1.69 0.48 1zryA1 LYS 88 HD3 -0.08 -0.01 -0.05 -0.04 1.68 1.51 1zryA1 LYS 88 HE2 -0.28 -0.05 -0.06 -0.04 2.99 2.55 1zryA1 LYS 88 HE3 -0.28 -0.04 -0.02 -0.04 2.99 2.62 1zryA1 LEU 89 H -0.42 0.11 0.15 -0.55 8.37 7.66 1zryA1 LEU 89 HA -0.18 0.09 0.32 -0.75 4.35 3.83 1zryA1 LEU 89 HB2 -0.31 -0.04 0.15 -0.04 1.64 1.40 1zryA1 LEU 89 HB3 -0.45 0.09 0.16 -0.04 1.64 1.41 1zryA1 LEU 89 HG -0.49 0.03 -0.00 -0.04 1.64 1.14 1zryA1 LEU 89 HD13 -0.47 -0.01 0.03 -0.04 0.93 0.44 1zryA1 LEU 89 HD23 -0.32 0.02 -0.25 -0.04 0.89 0.31 1zryA1 VAL 90 H -0.13 0.27 0.12 -0.55 8.24 7.95 1zryA1 VAL 90 HA -0.07 0.13 0.35 -0.75 4.13 3.78 1zryA1 VAL 90 HB -0.02 0.08 -0.13 -0.04 2.12 2.00 1zryA1 VAL 90 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1zryA1 VAL 90 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.87 1zryA1 THR 91 H -0.05 0.29 0.11 -0.55 8.28 8.09 1zryA1 THR 91 HA -0.05 0.08 0.51 -0.75 4.39 4.18 1zryA1 THR 91 HB -0.11 0.19 -0.15 -0.04 4.32 4.22 1zryA1 THR 91 HG23 -0.15 -0.02 -0.10 -0.04 1.22 0.91 1zryA1 LYS 92 H -0.03 0.17 0.04 -0.55 8.42 8.05 1zryA1 LYS 92 HA 0.00 0.15 0.54 -0.75 4.32 4.26 1zryA1 LYS 92 HB2 -0.02 -0.04 0.17 -0.04 1.87 1.95 1zryA1 LYS 92 HB3 -0.01 0.09 0.14 -0.04 1.79 1.97 1zryA1 LYS 92 HG2 -0.01 0.01 0.01 -0.04 1.46 1.44 1zryA1 LYS 92 HG3 0.00 0.07 -0.00 -0.04 1.46 1.49 1zryA1 LYS 92 HD2 -0.00 -0.09 -0.28 -0.04 1.69 1.28 1zryA1 LYS 92 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1zryA1 LYS 92 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1zryA1 LYS 92 HE3 0.01 0.04 -0.06 -0.04 2.99 2.93 1zryA1 SER 93 H -0.00 0.43 0.00 -0.55 8.46 8.34 1zryA1 SER 93 HA -0.01 0.12 0.51 -0.75 4.49 4.35 1zryA1 SER 93 HB2 0.00 -0.14 0.07 -0.04 3.95 3.85 1zryA1 SER 93 HB3 -0.04 -0.02 -0.09 -0.04 3.93 3.74 1zryA1 GLU 94 H 0.01 0.07 0.09 -0.55 8.60 8.22 1zryA1 GLU 94 HA -0.00 0.12 0.40 -0.75 4.29 4.04 1zryA1 GLU 94 HB2 0.01 -0.12 0.17 -0.04 2.09 2.12 1zryA1 GLU 94 HB3 -0.01 0.06 0.05 -0.04 1.99 2.04 1zryA1 GLU 94 HG2 0.01 -0.05 0.13 -0.04 2.34 2.38 1zryA1 GLU 94 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1zryA1 LYS 95 H 0.04 -0.09 -0.01 -0.55 8.42 7.80 1zryA1 LYS 95 HA 0.00 0.15 0.37 -0.75 4.32 4.10 1zryA1 LYS 95 HB2 -0.08 -0.07 -0.30 -0.04 1.87 1.38 1zryA1 LYS 95 HB3 -0.11 0.23 -0.24 -0.04 1.79 1.63 1zryA1 LYS 95 HG2 -0.12 -0.02 -0.20 -0.04 1.46 1.08 1zryA1 LYS 95 HG3 -0.06 -0.02 -0.10 -0.04 1.46 1.23 1zryA1 LYS 95 HD2 -0.05 0.07 0.02 -0.04 1.69 1.69 1zryA1 LYS 95 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.52 1zryA1 LYS 95 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.84 1zryA1 LYS 95 HE3 -0.01 -0.05 0.06 -0.04 2.99 2.96 1zryA1 PHE 96 H 0.08 0.06 0.14 -0.55 8.34 8.06 1zryA1 PHE 96 HA 0.00 -0.00 0.44 -0.75 4.62 4.31 1zryA1 PHE 96 HB2 -0.04 -0.06 0.01 -0.04 3.15 3.03 1zryA1 PHE 96 HB3 -0.06 0.17 -0.25 -0.04 3.06 2.88 1zryA1 PHE 96 HD2 -0.07 0.13 -0.05 -0.04 7.28 7.25 1zryA1 PHE 96 HE2 -0.12 0.04 -0.14 -0.04 7.38 7.12 1zryA1 PHE 96 HZ -0.08 -0.01 -0.11 -0.04 7.32 7.09 1zryA1 SER 97 H -0.46 0.46 0.39 -0.55 8.46 8.30 1zryA1 SER 97 HA -0.42 0.11 0.32 -0.75 4.49 3.76 1zryA1 SER 97 HB2 -2.04 -0.10 -0.06 -0.04 3.95 1.71 1zryA1 SER 97 HB3 -0.78 -0.06 -0.08 -0.04 3.93 2.98 1zryA1 HIS 98 H -0.69 0.12 0.07 -0.55 8.41 7.37 1zryA1 HIS 98 HA -0.04 0.16 0.42 -0.75 4.63 4.42 1zryA1 HIS 98 HB2 -0.01 -0.08 0.13 -0.04 3.26 3.26 1zryA1 HIS 98 HB3 -0.08 0.14 0.10 -0.04 3.20 3.32 1zryA1 HIS 98 HD2 -0.16 -0.03 -0.22 -0.04 6.97 6.52 1zryA1 HIS 98 HE1 0.10 -0.06 -0.14 -0.04 7.75 7.60 1zryA1 GLU 99 H 0.41 0.04 0.04 -0.55 8.60 8.55 1zryA1 GLU 99 HA 0.22 0.19 0.78 -0.75 4.29 4.73 1zryA1 GLU 99 HB2 0.12 -0.04 0.13 -0.04 2.09 2.26 1zryA1 GLU 99 HB3 0.11 0.02 0.05 -0.04 1.99 2.12 1zryA1 GLU 99 HG2 0.10 0.12 -0.21 -0.04 2.34 2.31 1zryA1 GLU 99 HG3 0.06 0.02 -0.05 -0.04 2.34 2.33 1zryA1 GLN 100 H 0.21 0.16 0.04 -0.55 8.47 8.33 1zryA1 GLN 100 HA 0.43 0.11 0.69 -0.75 4.36 4.84 1zryA1 GLN 100 HB2 0.15 0.19 -0.18 -0.04 2.15 2.27 1zryA1 GLN 100 HB3 0.12 -0.01 0.09 -0.04 2.02 2.18 1zryA1 GLN 100 HG2 0.19 0.01 -0.05 -0.04 2.40 2.52 1zryA1 GLN 100 HG3 0.45 0.01 0.01 -0.04 2.39 2.82 1zryA1 GLN 100 HE21 0.07 0.07 0.01 -0.04 6.97 7.08 1zryA1 GLN 100 HE22 0.04 -0.05 -0.01 -0.04 7.69 7.62 1zryA1 GLU 101 H 0.17 0.22 -0.08 -0.55 8.60 8.37 1zryA1 GLU 101 HA -0.11 0.16 0.71 -0.75 4.29 4.30 1zryA1 GLU 101 HB2 -0.37 -0.01 -0.17 -0.04 2.09 1.49 1zryA1 GLU 101 HB3 -0.95 -0.03 0.07 -0.04 1.99 1.04 1zryA1 GLU 101 HG2 -0.22 0.02 -0.16 -0.04 2.34 1.94 1zryA1 GLU 101 HG3 -0.16 0.04 0.00 -0.04 2.34 2.18 1zryA1 VAL 102 H -0.12 0.29 0.07 -0.55 8.24 7.92 1zryA1 VAL 102 HA -0.28 0.10 0.73 -0.75 4.13 3.92 1zryA1 VAL 102 HB -0.60 -0.09 -0.05 -0.04 2.12 1.34 1zryA1 VAL 102 HG13 -0.39 0.06 -0.30 -0.04 0.97 0.30 1zryA1 VAL 102 HG23 -0.84 -0.04 -0.22 -0.04 0.95 -0.20 1zryA1 LYS 103 H -0.12 0.63 0.29 -0.55 8.42 8.66 1zryA1 LYS 103 HA -0.00 0.12 0.79 -0.75 4.32 4.48 1zryA1 LYS 103 HB2 0.01 0.02 0.12 -0.04 1.87 1.97 1zryA1 LYS 103 HB3 0.01 -0.06 0.11 -0.04 1.79 1.82 1zryA1 LYS 103 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 1zryA1 LYS 103 HG3 -0.06 -0.06 -0.13 -0.04 1.46 1.16 1zryA1 LYS 103 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1zryA1 LYS 103 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1zryA1 LYS 103 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1zryA1 LYS 103 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1zryA1 GLY 104 H 0.05 0.09 0.13 -0.55 8.43 8.14 1zryA1 GLY 104 HA2 0.09 0.16 0.32 -0.51 4.01 4.07 1zryA1 GLY 104 HA3 0.06 -0.04 0.34 -0.51 4.01 3.86 1zryA1 ASN 105 H 0.11 -0.01 -0.18 -0.55 8.53 7.91 1zryA1 ASN 105 HA 0.15 0.27 0.75 -0.75 4.76 5.18 1zryA1 ASN 105 HB2 0.04 -0.04 0.09 -0.04 2.88 2.93 1zryA1 ASN 105 HB3 -0.01 -0.03 0.22 -0.04 2.79 2.93 1zryA1 ASN 105 HD21 -0.16 0.02 0.09 -0.04 7.03 6.93 1zryA1 ASN 105 HD22 -0.07 -0.01 -0.03 -0.04 7.74 7.59 1zryA1 GLU 106 H 0.28 0.58 -0.26 -0.55 8.60 8.66 1zryA1 GLU 106 HA 0.26 0.12 0.64 -0.75 4.29 4.56 1zryA1 GLU 106 HB2 0.04 -0.10 0.06 -0.04 2.09 2.05 1zryA1 GLU 106 HB3 0.03 -0.00 -0.03 -0.04 1.99 1.94 1zryA1 GLU 106 HG2 0.10 0.09 0.07 -0.04 2.34 2.56 1zryA1 GLU 106 HG3 0.08 -0.07 -0.35 -0.04 2.34 1.96 1zryA1 MET 107 H -0.38 0.58 0.12 -0.55 8.47 8.25 1zryA1 MET 107 HA -0.56 0.05 0.87 -0.75 4.52 4.13 1zryA1 MET 107 HB2 -2.46 0.08 -0.03 -0.04 2.15 -0.30 1zryA1 MET 107 HB3 -1.21 0.06 0.16 -0.04 2.03 1.00 1zryA1 MET 107 HG2 -0.48 -0.02 -0.05 -0.04 2.63 2.04 1zryA1 MET 107 HG3 -0.84 0.00 -0.05 -0.04 2.56 1.64 1zryA1 MET 107 HE3 -0.55 0.01 -0.09 -0.04 2.10 1.43 1zryA1 VAL 108 H -0.20 0.26 -0.19 -0.55 8.24 7.56 1zryA1 VAL 108 HA -0.10 0.17 0.73 -0.75 4.13 4.18 1zryA1 VAL 108 HB -0.06 0.01 0.03 -0.04 2.12 2.07 1zryA1 VAL 108 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1zryA1 VAL 108 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.83 1zryA1 GLU 109 H -0.13 0.33 -0.13 -0.55 8.60 8.13 1zryA1 GLU 109 HA 0.04 0.01 0.57 -0.75 4.29 4.16 1zryA1 GLU 109 HB2 -0.11 -0.05 0.04 -0.04 2.09 1.94 1zryA1 GLU 109 HB3 0.12 -0.01 0.02 -0.04 1.99 2.08 1zryA1 GLU 109 HG2 -0.14 0.06 0.01 -0.04 2.34 2.23 1zryA1 GLU 109 HG3 -0.15 0.10 0.16 -0.04 2.34 2.41 1zryA1 THR 110 H -0.07 0.33 0.19 -0.55 8.28 8.19 1zryA1 THR 110 HA -0.08 0.09 0.66 -0.75 4.39 4.30 1zryA1 THR 110 HB -0.07 0.00 -0.16 -0.04 4.32 4.05 1zryA1 THR 110 HG23 -0.07 0.02 0.02 -0.04 1.22 1.14 1zryA1 ILE 111 H -0.02 0.06 -0.47 -0.55 8.25 7.27 1zryA1 ILE 111 HA -0.03 0.15 0.70 -0.75 4.18 4.25 1zryA1 ILE 111 HB 0.06 0.21 0.15 -0.04 1.89 2.27 1zryA1 ILE 111 HG12 -0.01 -0.14 -0.08 -0.04 1.49 1.22 1zryA1 ILE 111 HG13 -0.03 -0.03 -0.02 -0.04 1.21 1.09 1zryA1 ILE 111 HG23 -0.00 -0.00 0.08 -0.04 0.93 0.96 1zryA1 ILE 111 HD13 -0.06 0.05 -0.19 -0.04 0.88 0.63 1zryA1 THR 112 H -0.06 0.59 0.20 -0.55 8.28 8.46 1zryA1 THR 112 HA -0.03 0.13 1.02 -0.75 4.39 4.76 1zryA1 THR 112 HB -0.04 -0.04 -0.26 -0.04 4.32 3.93 1zryA1 THR 112 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.03 1zryA1 PHE 113 H 0.12 0.32 0.20 -0.55 8.34 8.43 1zryA1 PHE 113 HA -0.15 0.31 0.41 -0.75 4.62 4.44 1zryA1 PHE 113 HB2 0.00 0.08 0.11 -0.04 3.15 3.30 1zryA1 PHE 113 HB3 -0.06 -0.02 0.13 -0.04 3.06 3.07 1zryA1 PHE 113 HD2 0.13 0.05 0.01 -0.04 7.28 7.44 1zryA1 PHE 113 HE2 0.07 0.03 0.01 -0.04 7.38 7.45 1zryA1 PHE 113 HZ 0.03 0.10 -0.02 -0.04 7.32 7.38 1zryA1 GLY 114 H -0.67 0.07 -0.22 -0.55 8.43 7.06 1zryA1 GLY 114 HA2 -0.35 0.11 0.21 -0.51 4.01 3.47 1zryA1 GLY 114 HA3 -0.82 0.03 0.29 -0.51 4.01 3.00 1zryA1 GLY 115 H -1.36 0.09 0.08 -0.55 8.43 6.69 1zryA1 GLY 115 HA2 -0.11 0.18 0.58 -0.51 4.01 4.15 1zryA1 GLY 115 HA3 -0.02 0.05 0.29 -0.51 4.01 3.82 1zryA1 VAL 116 H 0.22 -0.05 0.10 -0.55 8.24 7.95 1zryA1 VAL 116 HA 0.10 0.20 0.65 -0.75 4.13 4.33 1zryA1 VAL 116 HB 0.46 -0.06 0.01 -0.04 2.12 2.49 1zryA1 VAL 116 HG13 0.12 0.00 -0.16 -0.04 0.97 0.89 1zryA1 VAL 116 HG23 0.23 -0.00 -0.32 -0.04 0.95 0.82 1zryA1 THR 117 H 0.05 0.20 0.11 -0.55 8.28 8.09 1zryA1 THR 117 HA -0.00 0.25 0.85 -0.75 4.39 4.74 1zryA1 THR 117 HB -0.01 0.08 -0.01 -0.04 4.32 4.34 1zryA1 THR 117 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 1zryA1 LEU 118 H -0.04 0.49 0.14 -0.55 8.37 8.40 1zryA1 LEU 118 HA -0.07 -0.01 0.69 -0.75 4.35 4.21 1zryA1 LEU 118 HB2 -0.16 -0.04 -0.11 -0.04 1.64 1.30 1zryA1 LEU 118 HB3 -0.29 0.05 -0.03 -0.04 1.64 1.34 1zryA1 LEU 118 HG -0.10 0.09 -0.20 -0.04 1.64 1.39 1zryA1 LEU 118 HD13 -0.66 0.01 -0.20 -0.04 0.93 0.04 1zryA1 LEU 118 HD23 -0.19 -0.05 -0.42 -0.04 0.89 0.19 1zryA1 ILE 119 H -0.08 0.06 0.10 -0.55 8.25 7.78 1zryA1 ILE 119 HA -0.09 0.17 0.65 -0.75 4.18 4.15 1zryA1 ILE 119 HB -0.07 -0.14 0.23 -0.04 1.89 1.87 1zryA1 ILE 119 HG12 -0.04 0.00 0.04 -0.04 1.49 1.46 1zryA1 ILE 119 HG13 -0.05 0.15 0.01 -0.04 1.21 1.28 1zryA1 ILE 119 HG23 -0.07 0.02 0.01 -0.04 0.93 0.84 1zryA1 ILE 119 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 1zryA1 ARG 120 H -0.14 0.66 -0.07 -0.55 8.46 8.35 1zryA1 ARG 120 HA -0.19 0.06 0.74 -0.75 4.34 4.19 1zryA1 ARG 120 HB2 -0.30 -0.08 -0.05 -0.04 1.90 1.43 1zryA1 ARG 120 HB3 -0.21 0.13 0.14 -0.04 1.80 1.83 1zryA1 ARG 120 HG2 -0.31 -0.05 -0.05 -0.04 1.67 1.21 1zryA1 ARG 120 HG3 -0.34 -0.01 -0.07 -0.04 1.67 1.21 1zryA1 ARG 120 HD2 -0.13 0.05 -0.47 -0.04 3.22 2.62 1zryA1 ARG 120 HD3 -0.14 -0.00 -0.15 -0.04 3.22 2.88 1zryA1 ARG 121 H -0.15 0.66 0.28 -0.55 8.46 8.69 1zryA1 ARG 121 HA -0.04 0.05 0.65 -0.75 4.34 4.25 1zryA1 ARG 121 HB2 -0.28 0.02 0.25 -0.04 1.90 1.85 1zryA1 ARG 121 HB3 0.11 -0.02 -0.06 -0.04 1.80 1.79 1zryA1 ARG 121 HG2 -0.03 -0.03 -0.14 -0.04 1.67 1.44 1zryA1 ARG 121 HG3 -0.11 -0.02 -0.39 -0.04 1.67 1.11 1zryA1 ARG 121 HD2 -0.19 0.10 0.01 -0.04 3.22 3.10 1zryA1 ARG 121 HD3 -0.34 -0.04 -0.01 -0.04 3.22 2.80 1zryA1 SER 122 H -0.02 0.50 0.14 -0.55 8.46 8.52 1zryA1 SER 122 HA 0.20 0.14 0.67 -0.75 4.49 4.75 1zryA1 SER 122 HB2 0.18 -0.03 -0.31 -0.04 3.95 3.74 1zryA1 SER 122 HB3 0.03 -0.03 -0.14 -0.04 3.93 3.75 1zryA1 LYS 123 H 0.25 0.56 0.13 -0.55 8.42 8.80 1zryA1 LYS 123 HA 0.32 0.05 0.73 -0.75 4.32 4.66 1zryA1 LYS 123 HB2 -0.05 0.05 0.07 -0.04 1.87 1.89 1zryA1 LYS 123 HB3 -0.01 0.15 0.05 -0.04 1.79 1.94 1zryA1 LYS 123 HG2 0.07 0.04 0.05 -0.04 1.46 1.58 1zryA1 LYS 123 HG3 0.16 -0.11 -0.19 -0.04 1.46 1.29 1zryA1 LYS 123 HD2 -0.84 0.01 -0.04 -0.04 1.69 0.78 1zryA1 LYS 123 HD3 -0.21 0.05 0.01 -0.04 1.68 1.49 1zryA1 LYS 123 HE2 0.11 -0.04 -0.06 -0.04 2.99 2.96 1zryA1 LYS 123 HE3 -0.18 0.00 -0.03 -0.04 2.99 2.74 1zryA1 ARG 124 H 0.20 0.33 0.21 -0.55 8.46 8.65 1zryA1 ARG 124 HA -0.26 0.25 0.64 -0.75 4.34 4.21 1zryA1 ARG 124 HB2 -0.40 -0.00 0.16 -0.04 1.90 1.62 1zryA1 ARG 124 HB3 -0.12 -0.04 0.15 -0.04 1.80 1.74 1zryA1 ARG 124 HG2 -0.49 0.09 0.22 -0.04 1.67 1.46 1zryA1 ARG 124 HG3 -0.50 0.04 0.13 -0.04 1.67 1.31 1zryA1 ARG 124 HD2 -0.16 -0.01 -0.00 -0.04 3.22 3.01 1zryA1 ARG 124 HD3 -0.15 -0.06 -0.27 -0.04 3.22 2.70 1zryA1 VAL 125 H -0.17 0.28 0.04 -0.55 8.24 7.85 1zryA1 VAL 125 HA -0.06 0.18 0.47 -0.75 4.13 3.96 1zryA1 VAL 125 HB -0.03 0.12 -0.13 -0.04 2.12 2.04 1zryA1 VAL 125 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 1zryA1 VAL 125 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.90