============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 1 0.900 -8.965 40.442 -8.678 -99.200 -91.000 PHE 5 1.000 3.278 28.684 -12.682 -99.200 -91.000 TYR 6 0.840 6.266 35.768 -8.454 -99.200 -91.000 TYR 19 0.840 23.701 24.036 0.106 -99.200 -91.000 HIS 27 0.900 12.009 22.541 6.672 -99.200 -91.000 PHE 29 1.000 9.558 31.632 2.645 -99.200 -91.000 TYR 39 0.840 26.496 22.654 -12.437 -99.200 -91.000 PHE 49 1.000 19.626 27.258 -12.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzcD1 HIS 0 HA 0.01 0.02 0.06 -0.75 4.63 3.97 2nzcD1 HIS 0 HB2 0.01 -0.01 0.05 -0.04 3.26 3.28 2nzcD1 HIS 0 HB3 0.01 -0.03 0.03 -0.04 3.20 3.17 2nzcD1 HIS 0 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 2nzcD1 HIS 0 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 2nzcD1 GLU 2 HA -0.03 -0.11 0.35 -0.75 4.29 3.75 2nzcD1 GLU 2 HB2 0.01 -0.02 -0.08 -0.04 2.09 1.96 2nzcD1 GLU 2 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 2nzcD1 GLU 2 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.30 2nzcD1 GLU 2 HG3 -0.00 0.14 -0.52 -0.04 2.34 1.91 2nzcD1 LYS 3 H -0.03 0.04 0.07 -0.55 8.42 7.95 2nzcD1 LYS 3 HA 0.01 0.05 0.43 -0.75 4.32 4.05 2nzcD1 LYS 3 HB2 -0.08 0.00 -0.01 -0.04 1.87 1.75 2nzcD1 LYS 3 HB3 -0.09 0.01 -0.26 -0.04 1.79 1.41 2nzcD1 LYS 3 HG2 -0.01 -0.16 -0.18 -0.04 1.46 1.07 2nzcD1 LYS 3 HG3 -0.03 -0.02 0.00 -0.04 1.46 1.37 2nzcD1 LYS 3 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.58 2nzcD1 LYS 3 HD3 -0.05 0.19 -0.03 -0.04 1.68 1.74 2nzcD1 LYS 3 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 2nzcD1 LYS 3 HE3 -0.02 0.05 0.01 -0.04 2.99 2.98 2nzcD1 ARG 4 H 0.05 0.56 0.37 -0.55 8.46 8.88 2nzcD1 ARG 4 HA -0.05 0.17 0.84 -0.75 4.34 4.54 2nzcD1 ARG 4 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.93 2nzcD1 ARG 4 HB3 -0.36 -0.01 0.05 -0.04 1.80 1.44 2nzcD1 ARG 4 HG2 -0.04 -0.05 0.07 -0.04 1.67 1.60 2nzcD1 ARG 4 HG3 -0.01 0.20 -0.19 -0.04 1.67 1.63 2nzcD1 ARG 4 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2nzcD1 ARG 4 HD3 0.04 0.08 0.02 -0.04 3.22 3.32 2nzcD1 PHE 5 H 0.14 0.14 0.22 -0.55 8.34 8.28 2nzcD1 PHE 5 HA -0.02 0.38 1.08 -0.75 4.62 5.31 2nzcD1 PHE 5 HB2 -0.10 -0.07 0.19 -0.04 3.15 3.13 2nzcD1 PHE 5 HB3 -0.05 0.05 0.06 -0.04 3.06 3.08 2nzcD1 PHE 5 HD2 -0.02 0.00 0.02 -0.04 7.28 7.24 2nzcD1 PHE 5 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.30 2nzcD1 PHE 5 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 2nzcD1 TYR 6 H 0.22 0.68 0.46 -0.55 8.29 9.10 2nzcD1 TYR 6 HA 0.07 0.12 0.98 -0.75 4.56 4.98 2nzcD1 TYR 6 HB2 0.03 -0.06 -0.02 -0.04 3.06 2.97 2nzcD1 TYR 6 HB3 0.03 0.06 -0.11 -0.04 2.98 2.92 2nzcD1 TYR 6 HD2 0.01 0.02 -0.25 -0.04 7.15 6.89 2nzcD1 TYR 6 HE2 0.00 0.07 -0.11 -0.04 6.85 6.77 2nzcD1 ILE 7 H 0.15 0.91 0.38 -0.55 8.25 9.14 2nzcD1 ILE 7 HA 0.12 0.30 1.10 -0.75 4.18 4.95 2nzcD1 ILE 7 HB 0.08 0.02 0.15 -0.04 1.89 2.10 2nzcD1 ILE 7 HG12 0.05 0.01 0.02 -0.04 1.49 1.52 2nzcD1 ILE 7 HG13 0.08 -0.08 -0.24 -0.04 1.21 0.93 2nzcD1 ILE 7 HG23 0.09 -0.00 -0.12 -0.04 0.93 0.86 2nzcD1 ILE 7 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 2nzcD1 LEU 8 H 0.11 0.67 0.35 -0.55 8.37 8.96 2nzcD1 LEU 8 HA 0.06 0.35 1.15 -0.75 4.35 5.15 2nzcD1 LEU 8 HB2 0.05 -0.04 0.05 -0.04 1.64 1.65 2nzcD1 LEU 8 HB3 0.02 0.01 -0.11 -0.04 1.64 1.53 2nzcD1 LEU 8 HG 0.00 0.06 -0.03 -0.04 1.64 1.63 2nzcD1 LEU 8 HD13 0.02 -0.03 -0.37 -0.04 0.93 0.51 2nzcD1 LEU 8 HD23 -0.06 -0.00 -0.16 -0.04 0.89 0.63 2nzcD1 THR 9 H 0.05 0.62 0.36 -0.55 8.28 8.75 2nzcD1 THR 9 HA 0.01 0.31 1.13 -0.75 4.39 5.09 2nzcD1 THR 9 HB -0.02 0.03 0.05 -0.04 4.32 4.33 2nzcD1 THR 9 HG23 0.23 -0.01 -0.07 -0.04 1.22 1.34 2nzcD1 ILE 10 H -0.11 0.79 0.37 -0.55 8.25 8.75 2nzcD1 ILE 10 HA -0.04 0.28 1.04 -0.75 4.18 4.70 2nzcD1 ILE 10 HB -0.06 -0.05 0.12 -0.04 1.89 1.86 2nzcD1 ILE 10 HG12 -0.03 0.01 -0.17 -0.04 1.49 1.27 2nzcD1 ILE 10 HG13 -0.02 -0.10 -0.38 -0.04 1.21 0.67 2nzcD1 ILE 10 HG23 -0.04 0.00 -0.22 -0.04 0.93 0.64 2nzcD1 ILE 10 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.68 2nzcD1 VAL 11 H -0.05 0.75 0.36 -0.55 8.24 8.75 2nzcD1 VAL 11 HA -0.10 0.28 1.10 -0.75 4.13 4.66 2nzcD1 VAL 11 HB -0.04 -0.07 0.18 -0.04 2.12 2.14 2nzcD1 VAL 11 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2nzcD1 VAL 11 HG23 -0.06 -0.02 -0.11 -0.04 0.95 0.71 2nzcD1 VAL 12 H -0.11 0.86 0.30 -0.55 8.24 8.74 2nzcD1 VAL 12 HA -0.06 0.25 1.10 -0.75 4.13 4.66 2nzcD1 VAL 12 HB -0.21 -0.01 -0.06 -0.04 2.12 1.80 2nzcD1 VAL 12 HG13 -0.05 0.04 -0.19 -0.04 0.97 0.74 2nzcD1 VAL 12 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.59 2nzcD1 GLU 13 H -0.04 0.56 0.36 -0.55 8.60 8.93 2nzcD1 GLU 13 HA -0.05 0.24 0.90 -0.75 4.29 4.64 2nzcD1 GLU 13 HB2 -0.02 -0.12 0.25 -0.04 2.09 2.16 2nzcD1 GLU 13 HB3 -0.02 0.00 0.16 -0.04 1.99 2.09 2nzcD1 GLU 13 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 2nzcD1 GLU 13 HG3 -0.02 0.25 0.26 -0.04 2.34 2.78 2nzcD1 ASP 14 H -0.05 0.75 0.25 -0.55 8.40 8.79 2nzcD1 ASP 14 HA -0.11 0.10 -0.04 -0.75 4.63 3.82 2nzcD1 ASP 14 HB2 -0.09 0.05 -0.47 -0.04 2.71 2.16 2nzcD1 ASP 14 HB3 -0.05 -0.09 0.08 -0.04 2.70 2.60 2nzcD1 ARG 15 H -0.01 0.32 -0.49 -0.55 8.46 7.72 2nzcD1 ARG 15 HA 0.01 0.16 0.73 -0.75 4.34 4.49 2nzcD1 ARG 15 HB2 0.01 -0.11 0.15 -0.04 1.90 1.91 2nzcD1 ARG 15 HB3 0.00 0.07 0.04 -0.04 1.80 1.88 2nzcD1 ARG 15 HG2 0.00 0.22 0.02 -0.04 1.67 1.87 2nzcD1 ARG 15 HG3 0.02 -0.30 -0.14 -0.04 1.67 1.21 2nzcD1 ARG 15 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 2nzcD1 ARG 15 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 2nzcD1 GLU 16 H 0.02 0.13 0.14 -0.55 8.60 8.34 2nzcD1 GLU 16 HA 0.06 0.15 0.26 -0.75 4.29 4.00 2nzcD1 GLU 16 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 2nzcD1 GLU 16 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 2nzcD1 GLU 16 HG2 0.01 0.01 0.13 -0.04 2.34 2.44 2nzcD1 GLU 16 HG3 0.01 -0.08 0.11 -0.04 2.34 2.34 2nzcD1 LYS 17 H 0.02 0.09 0.01 -0.55 8.42 7.99 2nzcD1 LYS 17 HA 0.02 0.07 0.33 -0.75 4.32 3.98 2nzcD1 LYS 17 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 2nzcD1 LYS 17 HB3 0.02 0.00 0.09 -0.04 1.79 1.86 2nzcD1 LYS 17 HG2 0.02 0.04 -0.12 -0.04 1.46 1.36 2nzcD1 LYS 17 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 2nzcD1 LYS 17 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2nzcD1 LYS 17 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2nzcD1 LYS 17 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2nzcD1 LYS 17 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2nzcD1 ALA 18 H 0.03 0.06 -0.17 -0.55 8.40 7.78 2nzcD1 ALA 18 HA 0.04 0.05 0.33 -0.75 4.34 4.00 2nzcD1 ALA 18 HB3 0.02 0.07 0.10 -0.04 1.41 1.57 2nzcD1 TYR 19 H 0.15 0.42 -0.24 -0.55 8.29 8.08 2nzcD1 TYR 19 HA -0.01 0.03 0.38 -0.75 4.56 4.21 2nzcD1 TYR 19 HB2 -0.01 0.11 -0.00 -0.04 3.06 3.12 2nzcD1 TYR 19 HB3 -0.01 0.03 0.00 -0.04 2.98 2.97 2nzcD1 TYR 19 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.10 2nzcD1 TYR 19 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.70 2nzcD1 ARG 20 H 0.06 0.54 -0.12 -0.55 8.46 8.39 2nzcD1 ARG 20 HA -0.09 -0.01 0.39 -0.75 4.34 3.87 2nzcD1 ARG 20 HB2 -0.02 0.01 0.08 -0.04 1.90 1.93 2nzcD1 ARG 20 HB3 0.01 0.09 0.18 -0.04 1.80 2.04 2nzcD1 ARG 20 HG2 -0.01 0.00 -0.19 -0.04 1.67 1.43 2nzcD1 ARG 20 HG3 -0.04 -0.03 0.01 -0.04 1.67 1.56 2nzcD1 ARG 20 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 2nzcD1 ARG 20 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.11 2nzcD1 GLN 21 H 0.04 0.64 -0.04 -0.55 8.47 8.55 2nzcD1 GLN 21 HA 0.02 -0.01 0.37 -0.75 4.36 3.99 2nzcD1 GLN 21 HB2 0.04 0.12 0.11 -0.04 2.15 2.38 2nzcD1 GLN 21 HB3 0.03 -0.00 -0.04 -0.04 2.02 1.97 2nzcD1 GLN 21 HG2 0.02 -0.03 0.01 -0.04 2.40 2.36 2nzcD1 GLN 21 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 2nzcD1 GLN 21 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2nzcD1 GLN 21 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 2nzcD1 VAL 22 H 0.09 0.57 -0.10 -0.55 8.24 8.25 2nzcD1 VAL 22 HA 0.06 0.01 0.46 -0.75 4.13 3.91 2nzcD1 VAL 22 HB 0.22 0.10 0.09 -0.04 2.12 2.49 2nzcD1 VAL 22 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.83 2nzcD1 VAL 22 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 2nzcD1 ASN 23 H 0.04 0.62 -0.17 -0.55 8.53 8.48 2nzcD1 ASN 23 HA 0.04 -0.02 0.35 -0.75 4.76 4.38 2nzcD1 ASN 23 HB2 -0.14 0.14 0.15 -0.04 2.88 2.99 2nzcD1 ASN 23 HB3 -0.10 -0.07 -0.04 -0.04 2.79 2.54 2nzcD1 ASN 23 HD21 -1.56 -0.06 -0.08 -0.04 7.03 5.28 2nzcD1 ASN 23 HD22 -0.57 -0.03 -0.13 -0.04 7.74 6.97 2nzcD1 GLU 24 H 0.02 0.58 -0.11 -0.55 8.60 8.54 2nzcD1 GLU 24 HA 0.04 0.01 0.47 -0.75 4.29 4.05 2nzcD1 GLU 24 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 2nzcD1 GLU 24 HB3 0.04 -0.06 0.01 -0.04 1.99 1.95 2nzcD1 GLU 24 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 2nzcD1 GLU 24 HG3 -0.02 0.21 0.06 -0.04 2.34 2.55 2nzcD1 LEU 25 H 0.08 0.53 -0.21 -0.55 8.37 8.22 2nzcD1 LEU 25 HA 0.18 -0.00 0.43 -0.75 4.35 4.20 2nzcD1 LEU 25 HB2 0.07 0.20 0.14 -0.04 1.64 2.01 2nzcD1 LEU 25 HB3 0.06 0.06 0.07 -0.04 1.64 1.78 2nzcD1 LEU 25 HG 0.03 -0.05 -0.10 -0.04 1.64 1.48 2nzcD1 LEU 25 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.05 2nzcD1 LEU 25 HD23 0.00 -0.02 -0.17 -0.04 0.89 0.67 2nzcD1 LEU 26 H 0.10 0.67 -0.03 -0.55 8.37 8.56 2nzcD1 LEU 26 HA 0.14 -0.00 0.38 -0.75 4.35 4.12 2nzcD1 LEU 26 HB2 0.09 0.06 0.01 -0.04 1.64 1.76 2nzcD1 LEU 26 HB3 0.09 -0.04 -0.06 -0.04 1.64 1.58 2nzcD1 LEU 26 HG 0.06 0.29 0.01 -0.04 1.64 1.97 2nzcD1 LEU 26 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 2nzcD1 LEU 26 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.70 2nzcD1 HIS 27 H 0.18 0.57 -0.24 -0.55 8.41 8.38 2nzcD1 HIS 27 HA 0.03 0.00 0.55 -0.75 4.63 4.46 2nzcD1 HIS 27 HB2 0.01 -0.01 0.11 -0.04 3.26 3.33 2nzcD1 HIS 27 HB3 0.02 0.18 0.18 -0.04 3.20 3.54 2nzcD1 HIS 27 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 2nzcD1 HIS 27 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.61 2nzcD1 ASN 28 H 0.14 0.49 -0.18 -0.55 8.53 8.44 2nzcD1 ASN 28 HA -0.19 -0.02 0.39 -0.75 4.76 4.19 2nzcD1 ASN 28 HB2 0.12 0.21 0.18 -0.04 2.88 3.35 2nzcD1 ASN 28 HB3 -0.22 -0.10 0.03 -0.04 2.79 2.45 2nzcD1 ASN 28 HD21 0.06 -0.06 -0.04 -0.04 7.03 6.95 2nzcD1 ASN 28 HD22 0.06 -0.03 -0.01 -0.04 7.74 7.72 2nzcD1 PHE 29 H 0.23 0.36 -0.39 -0.55 8.34 8.00 2nzcD1 PHE 29 HA -0.04 0.08 0.68 -0.75 4.62 4.59 2nzcD1 PHE 29 HB2 -0.01 0.10 0.04 -0.04 3.15 3.24 2nzcD1 PHE 29 HB3 -0.02 -0.11 0.12 -0.04 3.06 3.01 2nzcD1 PHE 29 HD2 -0.02 0.19 -0.01 -0.04 7.28 7.40 2nzcD1 PHE 29 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2nzcD1 PHE 29 HZ -0.02 -0.02 -0.18 -0.04 7.32 7.06 2nzcD1 SER 30 H -0.05 0.46 -0.40 -0.55 8.46 7.91 2nzcD1 SER 30 HA 0.06 0.06 0.19 -0.75 4.49 4.04 2nzcD1 SER 30 HB2 0.01 -0.06 0.09 -0.04 3.95 3.96 2nzcD1 SER 30 HB3 0.01 0.10 0.18 -0.04 3.93 4.18 2nzcD1 GLU 31 H -0.03 0.11 -0.31 -0.55 8.60 7.83 2nzcD1 GLU 31 HA -0.01 0.05 0.33 -0.75 4.29 3.90 2nzcD1 GLU 31 HB2 -0.05 0.02 0.08 -0.04 2.09 2.10 2nzcD1 GLU 31 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.89 2nzcD1 GLU 31 HG2 -0.02 0.02 -0.14 -0.04 2.34 2.17 2nzcD1 GLU 31 HG3 -0.03 0.00 0.04 -0.04 2.34 2.31 2nzcD1 ASP 32 H 0.04 0.23 -0.21 -0.55 8.40 7.92 2nzcD1 ASP 32 HA 0.00 0.25 0.90 -0.75 4.63 5.03 2nzcD1 ASP 32 HB2 0.06 -0.02 0.03 -0.04 2.71 2.74 2nzcD1 ASP 32 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72 2nzcD1 ILE 33 H 0.04 0.44 -0.32 -0.55 8.25 7.87 2nzcD1 ILE 33 HA 0.06 0.07 0.86 -0.75 4.18 4.42 2nzcD1 ILE 33 HB 0.05 0.14 0.15 -0.04 1.89 2.20 2nzcD1 ILE 33 HG12 0.06 -0.06 -0.06 -0.04 1.49 1.39 2nzcD1 ILE 33 HG13 0.08 0.08 -0.08 -0.04 1.21 1.25 2nzcD1 ILE 33 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.77 2nzcD1 ILE 33 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.80 2nzcD1 LEU 34 H 0.07 0.73 0.42 -0.55 8.37 9.05 2nzcD1 LEU 34 HA 0.05 0.23 0.92 -0.75 4.35 4.80 2nzcD1 LEU 34 HB2 0.12 -0.03 -0.05 -0.04 1.64 1.64 2nzcD1 LEU 34 HB3 0.10 -0.04 0.07 -0.04 1.64 1.72 2nzcD1 LEU 34 HG 0.03 -0.02 -0.15 -0.04 1.64 1.46 2nzcD1 LEU 34 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.90 2nzcD1 LEU 34 HD23 0.03 0.04 -0.12 -0.04 0.89 0.79 2nzcD1 LEU 35 H 0.08 0.29 0.18 -0.55 8.37 8.37 2nzcD1 LEU 35 HA 0.06 0.12 0.63 -0.75 4.35 4.40 2nzcD1 LEU 35 HB2 0.06 0.13 -0.15 -0.04 1.64 1.65 2nzcD1 LEU 35 HB3 0.07 -0.13 0.01 -0.04 1.64 1.55 2nzcD1 LEU 35 HG 0.07 -0.00 -0.31 -0.04 1.64 1.35 2nzcD1 LEU 35 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 2nzcD1 LEU 35 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 2nzcD1 ARG 36 H 0.07 0.27 0.13 -0.55 8.46 8.38 2nzcD1 ARG 36 HA 0.10 0.35 0.90 -0.75 4.34 4.94 2nzcD1 ARG 36 HB2 0.08 0.03 -0.05 -0.04 1.90 1.92 2nzcD1 ARG 36 HB3 0.07 -0.03 0.07 -0.04 1.80 1.88 2nzcD1 ARG 36 HG2 0.09 -0.06 -0.28 -0.04 1.67 1.37 2nzcD1 ARG 36 HG3 0.09 0.06 -0.04 -0.04 1.67 1.73 2nzcD1 ARG 36 HD2 0.08 0.01 -0.09 -0.04 3.22 3.18 2nzcD1 ARG 36 HD3 0.08 -0.01 -0.08 -0.04 3.22 3.16 2nzcD1 VAL 37 H 0.17 0.70 0.30 -0.55 8.24 8.86 2nzcD1 VAL 37 HA 0.13 0.15 0.87 -0.75 4.13 4.52 2nzcD1 VAL 37 HB 0.43 -0.08 0.14 -0.04 2.12 2.57 2nzcD1 VAL 37 HG13 0.21 0.01 -0.13 -0.04 0.97 1.01 2nzcD1 VAL 37 HG23 0.10 0.01 -0.16 -0.04 0.95 0.85 2nzcD1 GLY 38 H 0.12 0.22 0.13 -0.55 8.43 8.35 2nzcD1 GLY 38 HA2 0.04 0.33 1.02 -0.51 4.01 4.89 2nzcD1 GLY 38 HA3 0.08 -0.01 0.32 -0.51 4.01 3.89 2nzcD1 TYR 39 H 0.07 0.79 0.26 -0.55 8.29 8.86 2nzcD1 TYR 39 HA 0.02 0.18 0.87 -0.75 4.56 4.87 2nzcD1 TYR 39 HB2 0.08 -0.00 -0.11 -0.04 3.06 2.99 2nzcD1 TYR 39 HB3 -0.01 -0.03 0.13 -0.04 2.98 3.04 2nzcD1 TYR 39 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.08 2nzcD1 TYR 39 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.75 2nzcD1 PRO 40 HA -0.18 0.08 0.63 -0.51 4.44 4.46 2nzcD1 PRO 40 HB2 -0.20 -0.05 0.01 -0.04 2.28 2.00 2nzcD1 PRO 40 HB3 -0.13 0.05 0.05 -0.04 2.02 1.95 2nzcD1 PRO 40 HG2 -0.09 0.04 0.06 -0.04 2.03 1.99 2nzcD1 PRO 40 HG3 -0.08 0.07 0.01 -0.04 2.03 1.99 2nzcD1 PRO 40 HD2 -0.24 0.10 0.21 -0.04 3.68 3.70 2nzcD1 PRO 40 HD3 -0.06 0.22 -0.07 -0.04 3.65 3.70 2nzcD1 VAL 41 H -0.13 0.31 0.15 -0.55 8.24 8.02 2nzcD1 VAL 41 HA -0.14 0.16 0.86 -0.75 4.13 4.26 2nzcD1 VAL 41 HB -0.03 0.07 0.19 -0.04 2.12 2.31 2nzcD1 VAL 41 HG13 0.03 -0.04 -0.00 -0.04 0.97 0.91 2nzcD1 VAL 41 HG23 0.11 0.05 -0.09 -0.04 0.95 0.98 2nzcD1 ARG 42 H -0.11 0.28 -0.03 -0.55 8.46 8.05 2nzcD1 ARG 42 HA -0.06 0.06 0.21 -0.75 4.34 3.81 2nzcD1 ARG 42 HB2 -0.06 0.02 0.09 -0.04 1.90 1.91 2nzcD1 ARG 42 HB3 -0.04 0.05 0.05 -0.04 1.80 1.83 2nzcD1 ARG 42 HG2 -0.07 -0.01 -0.06 -0.04 1.67 1.48 2nzcD1 ARG 42 HG3 -0.10 0.04 -0.04 -0.04 1.67 1.53 2nzcD1 ARG 42 HD2 -0.04 0.02 0.01 -0.04 3.22 3.16 2nzcD1 ARG 42 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 2nzcD1 GLU 43 H -0.03 0.06 -0.16 -0.55 8.60 7.92 2nzcD1 GLU 43 HA -0.01 0.08 0.44 -0.75 4.29 4.04 2nzcD1 GLU 43 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 2nzcD1 GLU 43 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 2nzcD1 GLU 43 HG2 0.00 0.04 -0.13 -0.04 2.34 2.21 2nzcD1 GLU 43 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 2nzcD1 GLU 44 H -0.02 0.37 -0.45 -0.55 8.60 7.95 2nzcD1 GLU 44 HA -0.01 0.21 0.86 -0.75 4.29 4.59 2nzcD1 GLU 44 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 2nzcD1 GLU 44 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 2nzcD1 GLU 44 HG2 0.00 -0.14 -0.20 -0.04 2.34 1.96 2nzcD1 GLU 44 HG3 0.00 0.01 -0.05 -0.04 2.34 2.26 2nzcD1 ASN 45 H -0.03 0.28 -0.18 -0.55 8.53 8.05 2nzcD1 ASN 45 HA -0.04 0.02 0.23 -0.75 4.76 4.21 2nzcD1 ASN 45 HB2 -0.02 0.14 -0.08 -0.04 2.88 2.88 2nzcD1 ASN 45 HB3 -0.02 -0.10 0.08 -0.04 2.79 2.71 2nzcD1 ASN 45 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 2nzcD1 ASN 45 HD22 -0.01 0.00 -0.10 -0.04 7.74 7.59 2nzcD1 ALA 47 HA -0.14 -0.20 0.36 -0.75 4.34 3.61 2nzcD1 ALA 47 HB3 -0.29 -0.02 -0.07 -0.04 1.41 0.99 2nzcD1 ILE 48 H -0.06 0.57 0.25 -0.55 8.25 8.46 2nzcD1 ILE 48 HA -0.17 0.28 1.07 -0.75 4.18 4.61 2nzcD1 ILE 48 HB -0.03 -0.02 0.19 -0.04 1.89 1.99 2nzcD1 ILE 48 HG12 -0.09 0.02 0.02 -0.04 1.49 1.39 2nzcD1 ILE 48 HG13 -0.02 -0.03 -0.10 -0.04 1.21 1.01 2nzcD1 ILE 48 HG23 -0.73 -0.01 -0.13 -0.04 0.93 0.02 2nzcD1 ILE 48 HD13 0.11 -0.01 -0.02 -0.04 0.88 0.91 2nzcD1 ILE 49 H -0.23 0.74 0.39 -0.55 8.25 8.60 2nzcD1 ILE 49 HA -0.09 0.35 1.05 -0.75 4.18 4.74 2nzcD1 ILE 49 HB -0.05 -0.07 0.09 -0.04 1.89 1.82 2nzcD1 ILE 49 HG12 0.02 -0.02 -0.07 -0.04 1.49 1.38 2nzcD1 ILE 49 HG13 -0.10 -0.04 -0.53 -0.04 1.21 0.50 2nzcD1 ILE 49 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.74 2nzcD1 ILE 49 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 2nzcD1 PHE 50 H 0.09 0.64 0.37 -0.55 8.34 8.89 2nzcD1 PHE 50 HA 0.02 0.29 1.14 -0.75 4.62 5.31 2nzcD1 PHE 50 HB2 0.03 -0.10 0.12 -0.04 3.15 3.16 2nzcD1 PHE 50 HB3 0.02 0.03 0.01 -0.04 3.06 3.08 2nzcD1 PHE 50 HD2 0.01 0.02 -0.01 -0.04 7.28 7.26 2nzcD1 PHE 50 HE2 -0.03 -0.00 -0.07 -0.04 7.38 7.23 2nzcD1 PHE 50 HZ -0.05 -0.01 -0.06 -0.04 7.32 7.17 2nzcD1 LEU 51 H 0.16 0.71 0.42 -0.55 8.37 9.10 2nzcD1 LEU 51 HA 0.11 0.38 1.02 -0.75 4.35 5.10 2nzcD1 LEU 51 HB2 0.07 -0.11 0.08 -0.04 1.64 1.64 2nzcD1 LEU 51 HB3 0.07 0.04 0.01 -0.04 1.64 1.73 2nzcD1 LEU 51 HG 0.06 -0.04 -0.34 -0.04 1.64 1.27 2nzcD1 LEU 51 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 2nzcD1 LEU 51 HD23 0.07 0.03 -0.01 -0.04 0.89 0.94 2nzcD1 VAL 52 H 0.10 0.44 0.34 -0.55 8.24 8.57 2nzcD1 VAL 52 HA 0.13 0.31 0.96 -0.75 4.13 4.78 2nzcD1 VAL 52 HB 0.11 -0.08 0.12 -0.04 2.12 2.23 2nzcD1 VAL 52 HG13 0.23 0.01 -0.05 -0.04 0.97 1.12 2nzcD1 VAL 52 HG23 0.07 -0.00 -0.06 -0.04 0.95 0.92 2nzcD1 LEU 53 H 0.16 0.64 0.38 -0.55 8.37 9.01 2nzcD1 LEU 53 HA 0.06 0.29 1.16 -0.75 4.35 5.10 2nzcD1 LEU 53 HB2 0.13 -0.09 0.04 -0.04 1.64 1.68 2nzcD1 LEU 53 HB3 0.06 0.01 -0.06 -0.04 1.64 1.62 2nzcD1 LEU 53 HG 0.06 0.07 -0.13 -0.04 1.64 1.59 2nzcD1 LEU 53 HD13 0.04 -0.04 -0.27 -0.04 0.93 0.62 2nzcD1 LEU 53 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.67 2nzcD1 LYS 54 H -0.05 0.52 0.21 -0.55 8.42 8.55 2nzcD1 LYS 54 HA -0.32 0.27 0.66 -0.75 4.32 4.18 2nzcD1 LYS 54 HB2 -0.83 -0.02 -0.00 -0.04 1.87 0.98 2nzcD1 LYS 54 HB3 -0.29 0.02 0.15 -0.04 1.79 1.62 2nzcD1 LYS 54 HG2 -0.36 -0.05 -0.32 -0.04 1.46 0.70 2nzcD1 LYS 54 HG3 -1.15 -0.05 -0.33 -0.04 1.46 -0.10 2nzcD1 LYS 54 HD2 -0.74 -0.01 -0.07 -0.04 1.69 0.83 2nzcD1 LYS 54 HD3 -0.26 -0.01 -0.06 -0.04 1.68 1.31 2nzcD1 LYS 54 HE2 -0.18 0.03 -0.17 -0.04 2.99 2.63 2nzcD1 LYS 54 HE3 -0.12 0.01 -0.10 -0.04 2.99 2.74 2nzcD1 THR 55 H 0.07 0.66 0.25 -0.55 8.28 8.72 2nzcD1 THR 55 HA -0.00 0.15 0.81 -0.75 4.39 4.60 2nzcD1 THR 55 HB 0.03 0.13 -0.36 -0.04 4.32 4.07 2nzcD1 THR 55 HG23 0.01 0.04 -0.15 -0.04 1.22 1.08 2nzcD1 ASP 56 H 0.02 0.08 0.18 -0.55 8.40 8.13 2nzcD1 ASP 56 HA 0.07 0.34 0.90 -0.75 4.63 5.20 2nzcD1 ASP 56 HB2 0.02 -0.05 0.19 -0.04 2.71 2.82 2nzcD1 ASP 56 HB3 0.01 0.13 0.01 -0.04 2.70 2.81 2nzcD1 ASN 57 H 0.04 0.24 0.17 -0.55 8.53 8.43 2nzcD1 ASN 57 HA -0.02 0.13 0.43 -0.75 4.76 4.55 2nzcD1 ASN 57 HB2 0.03 0.01 0.17 -0.04 2.88 3.05 2nzcD1 ASN 57 HB3 0.01 0.05 -0.06 -0.04 2.79 2.76 2nzcD1 ASN 57 HD21 0.06 0.04 0.01 -0.04 7.03 7.10 2nzcD1 ASN 57 HD22 0.03 0.00 -0.00 -0.04 7.74 7.73 2nzcD1 ASP 58 H 0.01 0.11 -0.03 -0.55 8.40 7.94 2nzcD1 ASP 58 HA 0.00 0.11 0.36 -0.75 4.63 4.35 2nzcD1 ASP 58 HB2 0.01 -0.04 0.03 -0.04 2.71 2.67 2nzcD1 ASP 58 HB3 0.02 0.07 -0.02 -0.04 2.70 2.73 2nzcD1 THR 59 H 0.01 0.03 -0.50 -0.55 8.28 7.27 2nzcD1 THR 59 HA 0.14 0.12 0.25 -0.75 4.39 4.14 2nzcD1 THR 59 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 2nzcD1 THR 59 HG23 0.21 0.03 -0.09 -0.04 1.22 1.34 2nzcD1 ILE 60 H -0.13 0.49 -0.02 -0.55 8.25 8.04 2nzcD1 ILE 60 HA -0.22 0.04 0.37 -0.75 4.18 3.62 2nzcD1 ILE 60 HB -0.61 0.03 0.01 -0.04 1.89 1.27 2nzcD1 ILE 60 HG12 -1.02 0.02 -0.13 -0.04 1.49 0.32 2nzcD1 ILE 60 HG13 -0.33 -0.02 -0.10 -0.04 1.21 0.71 2nzcD1 ILE 60 HG23 -0.49 0.03 -0.03 -0.04 0.93 0.39 2nzcD1 ILE 60 HD13 -0.20 0.00 -0.10 -0.04 0.88 0.54 2nzcD1 GLY 61 H -0.11 0.44 -0.28 -0.55 8.43 7.94 2nzcD1 GLY 61 HA2 -0.08 0.01 0.34 -0.51 4.01 3.78 2nzcD1 GLY 61 HA3 -0.05 0.10 0.24 -0.51 4.01 3.79 2nzcD1 ALA 62 H -0.01 0.43 -0.16 -0.55 8.40 8.13 2nzcD1 ALA 62 HA 0.02 0.02 0.44 -0.75 4.34 4.07 2nzcD1 ALA 62 HB3 0.20 0.03 0.10 -0.04 1.41 1.70 2nzcD1 LEU 63 H -0.24 0.49 -0.20 -0.55 8.37 7.89 2nzcD1 LEU 63 HA -0.71 0.03 0.31 -0.75 4.35 3.23 2nzcD1 LEU 63 HB2 -1.11 0.03 0.04 -0.04 1.64 0.55 2nzcD1 LEU 63 HB3 -0.38 0.07 0.11 -0.04 1.64 1.41 2nzcD1 LEU 63 HG -0.29 -0.01 -0.28 -0.04 1.64 1.01 2nzcD1 LEU 63 HD13 -0.63 -0.01 -0.09 -0.04 0.93 0.15 2nzcD1 LEU 63 HD23 -0.23 -0.00 -0.11 -0.04 0.89 0.51 2nzcD1 SER 64 H -0.18 0.66 -0.02 -0.55 8.46 8.37 2nzcD1 SER 64 HA -0.10 -0.01 0.42 -0.75 4.49 4.05 2nzcD1 SER 64 HB2 -0.09 0.06 0.10 -0.04 3.95 3.98 2nzcD1 SER 64 HB3 -0.06 -0.03 -0.04 -0.04 3.93 3.76 2nzcD1 GLY 65 H -0.07 0.58 -0.20 -0.55 8.43 8.19 2nzcD1 GLY 65 HA2 -0.03 0.00 0.39 -0.51 4.01 3.86 2nzcD1 GLY 65 HA3 -0.02 0.06 0.28 -0.51 4.01 3.82 2nzcD1 LYS 66 H -0.06 0.41 -0.29 -0.55 8.42 7.93 2nzcD1 LYS 66 HA 0.00 0.03 0.34 -0.75 4.32 3.93 2nzcD1 LYS 66 HB2 -0.04 0.09 0.15 -0.04 1.87 2.02 2nzcD1 LYS 66 HB3 0.03 -0.06 -0.03 -0.04 1.79 1.69 2nzcD1 LYS 66 HG2 0.05 -0.07 -0.01 -0.04 1.46 1.38 2nzcD1 LYS 66 HG3 0.03 0.11 0.06 -0.04 1.46 1.63 2nzcD1 LYS 66 HD2 0.22 0.01 -0.11 -0.04 1.69 1.78 2nzcD1 LYS 66 HD3 0.16 -0.04 -0.04 -0.04 1.68 1.72 2nzcD1 LYS 66 HE2 0.13 -0.00 -0.02 -0.04 2.99 3.07 2nzcD1 LYS 66 HE3 0.19 -0.04 -0.05 -0.04 2.99 3.05 2nzcD1 LEU 67 H -0.08 0.66 0.01 -0.55 8.37 8.42 2nzcD1 LEU 67 HA -0.02 0.00 0.41 -0.75 4.35 3.99 2nzcD1 LEU 67 HB2 -0.06 0.07 0.08 -0.04 1.64 1.69 2nzcD1 LEU 67 HB3 -0.04 -0.03 -0.09 -0.04 1.64 1.44 2nzcD1 LEU 67 HG -0.09 0.06 0.00 -0.04 1.64 1.57 2nzcD1 LEU 67 HD13 -0.08 -0.02 -0.17 -0.04 0.93 0.62 2nzcD1 LEU 67 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2nzcD1 GLY 68 H -0.03 0.48 -0.34 -0.55 8.43 7.99 2nzcD1 GLY 68 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 2nzcD1 GLY 68 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 2nzcD1 GLN 69 H -0.01 0.36 -0.57 -0.55 8.47 7.70 2nzcD1 GLN 69 HA -0.00 0.07 0.74 -0.75 4.36 4.41 2nzcD1 GLN 69 HB2 0.00 0.14 0.11 -0.04 2.15 2.36 2nzcD1 GLN 69 HB3 0.00 -0.13 0.15 -0.04 2.02 2.01 2nzcD1 GLN 69 HG2 -0.00 -0.05 -0.02 -0.04 2.40 2.29 2nzcD1 GLN 69 HG3 -0.00 0.40 0.04 -0.04 2.39 2.79 2nzcD1 GLN 69 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.83 2nzcD1 GLN 69 HE22 0.00 0.03 -0.07 -0.04 7.69 7.61 2nzcD1 ILE 70 H -0.00 0.55 -0.24 -0.55 8.25 8.01 2nzcD1 ILE 70 HA 0.01 0.04 0.89 -0.75 4.18 4.36 2nzcD1 ILE 70 HB 0.01 0.15 0.14 -0.04 1.89 2.14 2nzcD1 ILE 70 HG12 0.02 -0.08 -0.08 -0.04 1.49 1.31 2nzcD1 ILE 70 HG13 0.01 0.19 -0.07 -0.04 1.21 1.30 2nzcD1 ILE 70 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 2nzcD1 ILE 70 HD13 0.02 -0.04 -0.19 -0.04 0.88 0.63 2nzcD1 SER 71 H 0.01 0.10 0.13 -0.55 8.46 8.15 2nzcD1 SER 71 HA -0.00 0.04 0.43 -0.75 4.49 4.21 2nzcD1 SER 71 HB2 0.00 0.05 0.13 -0.04 3.95 4.09 2nzcD1 SER 71 HB3 0.00 -0.06 0.13 -0.04 3.93 3.97 2nzcD1 GLY 72 H -0.01 0.14 0.23 -0.55 8.43 8.24 2nzcD1 GLY 72 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.85 2nzcD1 GLY 72 HA3 -0.01 0.02 0.60 -0.51 4.01 4.11 2nzcD1 VAL 73 H -0.01 0.31 0.07 -0.55 8.24 8.06 2nzcD1 VAL 73 HA -0.03 0.30 1.10 -0.75 4.13 4.76 2nzcD1 VAL 73 HB -0.01 0.27 0.09 -0.04 2.12 2.43 2nzcD1 VAL 73 HG13 -0.02 -0.05 -0.26 -0.04 0.97 0.59 2nzcD1 VAL 73 HG23 -0.00 -0.03 -0.24 -0.04 0.95 0.64 2nzcD1 ARG 74 H -0.03 0.66 0.33 -0.55 8.46 8.87 2nzcD1 ARG 74 HA -0.02 0.20 1.01 -0.75 4.34 4.78 2nzcD1 ARG 74 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.93 2nzcD1 ARG 74 HB3 -0.01 0.01 0.02 -0.04 1.80 1.77 2nzcD1 ARG 74 HG2 -0.01 0.06 -0.06 -0.04 1.67 1.62 2nzcD1 ARG 74 HG3 -0.02 0.00 -0.11 -0.04 1.67 1.50 2nzcD1 ARG 74 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 2nzcD1 ARG 74 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2nzcD1 VAL 75 H -0.02 0.24 0.17 -0.55 8.24 8.08 2nzcD1 VAL 75 HA -0.02 0.39 1.21 -0.75 4.13 4.96 2nzcD1 VAL 75 HB -0.03 0.00 -0.23 -0.04 2.12 1.82 2nzcD1 VAL 75 HG13 -0.03 -0.00 -0.07 -0.04 0.97 0.83 2nzcD1 VAL 75 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.67 2nzcD1 LYS 76 H -0.00 0.69 0.36 -0.55 8.42 8.92 2nzcD1 LYS 76 HA 0.01 0.13 0.91 -0.75 4.32 4.61 2nzcD1 LYS 76 HB2 0.01 0.02 -0.05 -0.04 1.87 1.81 2nzcD1 LYS 76 HB3 0.03 -0.05 0.17 -0.04 1.79 1.90 2nzcD1 LYS 76 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.36 2nzcD1 LYS 76 HG3 0.03 0.04 -0.19 -0.04 1.46 1.31 2nzcD1 LYS 76 HD2 0.02 0.02 0.07 -0.04 1.69 1.75 2nzcD1 LYS 76 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2nzcD1 LYS 76 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 2nzcD1 LYS 76 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2nzcD1 THR 77 H 0.02 0.22 0.15 -0.55 8.28 8.11 2nzcD1 THR 77 HA 0.04 0.30 1.13 -0.75 4.39 5.11 2nzcD1 THR 77 HB -0.00 -0.01 0.09 -0.04 4.32 4.35 2nzcD1 THR 77 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 2nzcD1 VAL 78 H 0.11 0.77 0.36 -0.55 8.24 8.93 2nzcD1 VAL 78 HA 0.10 0.19 0.81 -0.75 4.13 4.48 2nzcD1 VAL 78 HB 0.05 0.12 0.02 -0.04 2.12 2.27 2nzcD1 VAL 78 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 2nzcD1 VAL 78 HG23 0.06 -0.01 -0.04 -0.04 0.95 0.92 2nzcD1 PRO 79 HA -0.19 0.14 0.74 -0.51 4.44 4.62 2nzcD1 PRO 79 HB2 -0.07 -0.04 -0.02 -0.04 2.28 2.10 2nzcD1 PRO 79 HB3 -0.21 0.03 0.12 -0.04 2.02 1.92 2nzcD1 PRO 79 HG2 0.05 0.04 0.07 -0.04 2.03 2.14 2nzcD1 PRO 79 HG3 0.16 0.03 0.06 -0.04 2.03 2.25 2nzcD1 PRO 79 HD2 0.06 0.12 0.20 -0.04 3.68 4.02 2nzcD1 PRO 79 HD3 0.12 0.16 0.20 -0.04 3.65 4.09 2nzcD1 LEU 80 H -0.12 0.66 0.27 -0.55 8.37 8.63 2nzcD1 LEU 80 HA -0.03 0.06 0.53 -0.75 4.35 4.16 2nzcD1 LEU 80 HB2 0.02 -0.05 0.01 -0.04 1.64 1.57 2nzcD1 LEU 80 HB3 -0.01 -0.04 0.13 -0.04 1.64 1.68 2nzcD1 LEU 80 HG -0.08 0.08 -0.07 -0.04 1.64 1.52 2nzcD1 LEU 80 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.81 2nzcD1 LEU 80 HD23 -0.30 -0.01 -0.01 -0.04 0.89 0.53 2nzcD1 LYS 81 H -0.09 0.01 -0.11 -0.55 8.42 7.68 2nzcD1 LYS 81 HA -0.04 0.02 0.11 -0.75 4.32 3.66 2nzcD1 LYS 81 HB2 -0.02 0.36 0.01 -0.04 1.87 2.18 2nzcD1 LYS 81 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 2nzcD1 LYS 81 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.30 2nzcD1 LYS 81 HG3 -0.01 0.14 -0.26 -0.04 1.46 1.29 2nzcD1 LYS 81 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2nzcD1 LYS 81 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2nzcD1 LYS 81 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2nzcD1 LYS 81 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94