============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 31.939 27.258 -14.086 -99.200 -91.000 TYR 5 0.840 29.137 34.211 -18.827 -99.200 -91.000 TYR 18 0.840 8.008 25.033 -26.824 -99.200 -91.000 HIS 26 0.900 22.568 20.274 -32.682 -99.200 -91.000 PHE 28 1.000 25.785 29.614 -29.676 -99.200 -91.000 TYR 38 0.840 8.083 23.508 -14.018 -99.200 -91.000 PHE 48 1.000 15.304 27.524 -14.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzcC1 GLU 2 HA 0.01 -0.06 0.17 -0.75 4.29 3.65 2nzcC1 GLU 2 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 2nzcC1 GLU 2 HB3 0.01 0.02 -0.01 -0.04 1.99 1.96 2nzcC1 GLU 2 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 2nzcC1 GLU 2 HG3 -0.01 0.08 0.06 -0.04 2.34 2.44 2nzcC1 LYS 3 H -0.01 0.08 0.06 -0.55 8.42 7.99 2nzcC1 LYS 3 HA 0.02 0.18 0.12 -0.75 4.32 3.88 2nzcC1 LYS 3 HB2 -0.08 -0.00 -0.04 -0.04 1.87 1.70 2nzcC1 LYS 3 HB3 -0.08 0.02 -0.21 -0.04 1.79 1.48 2nzcC1 LYS 3 HG2 -0.01 -0.09 -0.15 -0.04 1.46 1.17 2nzcC1 LYS 3 HG3 -0.02 -0.07 -0.00 -0.04 1.46 1.33 2nzcC1 LYS 3 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.59 2nzcC1 LYS 3 HD3 -0.06 0.02 -0.06 -0.04 1.68 1.54 2nzcC1 LYS 3 HE2 -0.04 0.07 -0.00 -0.04 2.99 2.98 2nzcC1 LYS 3 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.95 2nzcC1 ARG 4 H 0.02 0.68 0.43 -0.55 8.46 9.03 2nzcC1 ARG 4 HA -0.09 0.13 0.64 -0.75 4.34 4.27 2nzcC1 ARG 4 HB2 -0.09 -0.07 0.21 -0.04 1.90 1.91 2nzcC1 ARG 4 HB3 -0.05 0.10 -0.10 -0.04 1.80 1.71 2nzcC1 ARG 4 HG2 -0.06 0.03 0.01 -0.04 1.67 1.61 2nzcC1 ARG 4 HG3 -0.75 0.04 -0.21 -0.04 1.67 0.71 2nzcC1 ARG 4 HD2 -0.06 -0.04 -0.04 -0.04 3.22 3.05 2nzcC1 ARG 4 HD3 -0.16 -0.04 0.01 -0.04 3.22 2.99 2nzcC1 PHE 5 H 0.14 0.11 0.24 -0.55 8.34 8.27 2nzcC1 PHE 5 HA -0.03 0.37 1.07 -0.75 4.62 5.28 2nzcC1 PHE 5 HB2 -0.09 -0.10 0.20 -0.04 3.15 3.11 2nzcC1 PHE 5 HB3 -0.04 0.08 0.08 -0.04 3.06 3.14 2nzcC1 PHE 5 HD2 -0.03 -0.00 0.03 -0.04 7.28 7.24 2nzcC1 PHE 5 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 2nzcC1 PHE 5 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 2nzcC1 TYR 6 H 0.21 0.70 0.47 -0.55 8.29 9.12 2nzcC1 TYR 6 HA 0.07 0.15 1.04 -0.75 4.56 5.06 2nzcC1 TYR 6 HB2 0.02 -0.06 -0.01 -0.04 3.06 2.98 2nzcC1 TYR 6 HB3 0.03 0.06 -0.12 -0.04 2.98 2.90 2nzcC1 TYR 6 HD2 0.00 0.03 -0.23 -0.04 7.15 6.91 2nzcC1 TYR 6 HE2 -0.00 0.08 -0.16 -0.04 6.85 6.73 2nzcC1 ILE 7 H 0.17 0.79 0.36 -0.55 8.25 9.01 2nzcC1 ILE 7 HA 0.12 0.29 1.08 -0.75 4.18 4.91 2nzcC1 ILE 7 HB 0.08 0.01 0.19 -0.04 1.89 2.12 2nzcC1 ILE 7 HG12 0.04 0.02 0.01 -0.04 1.49 1.51 2nzcC1 ILE 7 HG13 0.08 -0.09 -0.34 -0.04 1.21 0.81 2nzcC1 ILE 7 HG23 0.08 0.00 -0.09 -0.04 0.93 0.89 2nzcC1 ILE 7 HD13 0.01 0.01 -0.09 -0.04 0.88 0.78 2nzcC1 LEU 8 H 0.10 0.64 0.33 -0.55 8.37 8.89 2nzcC1 LEU 8 HA 0.06 0.30 1.05 -0.75 4.35 5.00 2nzcC1 LEU 8 HB2 0.04 -0.06 -0.05 -0.04 1.64 1.53 2nzcC1 LEU 8 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 2nzcC1 LEU 8 HG -0.02 -0.02 -0.07 -0.04 1.64 1.49 2nzcC1 LEU 8 HD13 -0.08 -0.01 -0.15 -0.04 0.93 0.65 2nzcC1 LEU 8 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.71 2nzcC1 THR 9 H 0.05 0.69 0.38 -0.55 8.28 8.85 2nzcC1 THR 9 HA 0.03 0.27 1.08 -0.75 4.39 5.00 2nzcC1 THR 9 HB 0.05 -0.05 0.17 -0.04 4.32 4.45 2nzcC1 THR 9 HG23 -0.08 0.00 -0.09 -0.04 1.22 1.01 2nzcC1 ILE 10 H -0.11 0.79 0.38 -0.55 8.25 8.76 2nzcC1 ILE 10 HA -0.03 0.30 1.08 -0.75 4.18 4.78 2nzcC1 ILE 10 HB -0.06 -0.07 0.13 -0.04 1.89 1.85 2nzcC1 ILE 10 HG12 -0.03 0.02 -0.14 -0.04 1.49 1.31 2nzcC1 ILE 10 HG13 -0.02 -0.08 -0.36 -0.04 1.21 0.71 2nzcC1 ILE 10 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 2nzcC1 ILE 10 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 2nzcC1 VAL 11 H -0.02 0.63 0.32 -0.55 8.24 8.62 2nzcC1 VAL 11 HA -0.04 0.29 1.08 -0.75 4.13 4.71 2nzcC1 VAL 11 HB -0.01 -0.07 0.15 -0.04 2.12 2.15 2nzcC1 VAL 11 HG13 0.00 0.02 -0.15 -0.04 0.97 0.79 2nzcC1 VAL 11 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.74 2nzcC1 VAL 12 H 0.03 0.79 0.27 -0.55 8.24 8.77 2nzcC1 VAL 12 HA 0.04 0.23 1.05 -0.75 4.13 4.69 2nzcC1 VAL 12 HB 0.26 -0.01 -0.02 -0.04 2.12 2.31 2nzcC1 VAL 12 HG13 0.19 0.04 -0.17 -0.04 0.97 0.99 2nzcC1 VAL 12 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 2nzcC1 GLU 13 H 0.01 0.69 0.36 -0.55 8.60 9.11 2nzcC1 GLU 13 HA -0.00 0.22 0.95 -0.75 4.29 4.71 2nzcC1 GLU 13 HB2 -0.03 -0.07 0.23 -0.04 2.09 2.18 2nzcC1 GLU 13 HB3 -0.04 -0.03 0.03 -0.04 1.99 1.91 2nzcC1 GLU 13 HG2 -0.01 0.08 0.08 -0.04 2.34 2.46 2nzcC1 GLU 13 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 2nzcC1 ASP 14 H -0.05 0.75 0.24 -0.55 8.40 8.80 2nzcC1 ASP 14 HA -0.59 0.03 0.20 -0.75 4.63 3.52 2nzcC1 ASP 14 HB2 0.01 -0.01 -0.10 -0.04 2.71 2.58 2nzcC1 ASP 14 HB3 -0.07 0.02 0.23 -0.04 2.70 2.83 2nzcC1 ARG 15 H -0.49 0.53 0.38 -0.55 8.46 8.32 2nzcC1 ARG 15 HA -0.18 0.14 0.76 -0.75 4.34 4.30 2nzcC1 ARG 15 HB2 -0.13 -0.15 0.05 -0.04 1.90 1.64 2nzcC1 ARG 15 HB3 -0.10 -0.05 0.08 -0.04 1.80 1.70 2nzcC1 ARG 15 HG2 -0.11 0.14 -0.51 -0.04 1.67 1.15 2nzcC1 ARG 15 HG3 -0.10 0.16 -0.30 -0.04 1.67 1.38 2nzcC1 ARG 15 HD2 -0.05 -0.06 -0.05 -0.04 3.22 3.02 2nzcC1 ARG 15 HD3 -0.06 -0.00 -0.04 -0.04 3.22 3.08 2nzcC1 GLU 16 H -0.12 0.21 0.11 -0.55 8.60 8.25 2nzcC1 GLU 16 HA -0.09 0.09 0.33 -0.75 4.29 3.86 2nzcC1 LYS 17 H -0.05 0.09 -0.11 -0.55 8.42 7.79 2nzcC1 LYS 17 HA -0.00 0.06 0.35 -0.75 4.32 3.97 2nzcC1 LYS 17 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.90 2nzcC1 LYS 17 HB3 -0.03 0.04 0.05 -0.04 1.79 1.81 2nzcC1 LYS 17 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 2nzcC1 LYS 17 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2nzcC1 LYS 17 HD2 -0.01 0.04 -0.19 -0.04 1.69 1.49 2nzcC1 LYS 17 HD3 0.00 0.02 -0.03 -0.04 1.68 1.62 2nzcC1 LYS 17 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2nzcC1 LYS 17 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 2nzcC1 ALA 18 H -0.06 0.08 -0.17 -0.55 8.40 7.70 2nzcC1 ALA 18 HA 0.02 0.03 0.42 -0.75 4.34 4.06 2nzcC1 ALA 18 HB3 -0.03 0.07 0.11 -0.04 1.41 1.51 2nzcC1 TYR 19 H -0.00 0.47 -0.15 -0.55 8.29 8.05 2nzcC1 TYR 19 HA -0.01 0.05 0.34 -0.75 4.56 4.18 2nzcC1 TYR 19 HB2 -0.01 0.09 0.12 -0.04 3.06 3.22 2nzcC1 TYR 19 HB3 -0.01 -0.04 -0.06 -0.04 2.98 2.83 2nzcC1 TYR 19 HD2 -0.01 -0.02 -0.13 -0.04 7.15 6.95 2nzcC1 TYR 19 HE2 -0.02 0.06 -0.19 -0.04 6.85 6.66 2nzcC1 ARG 20 H 0.10 0.55 -0.03 -0.55 8.46 8.53 2nzcC1 ARG 20 HA 0.05 -0.01 0.38 -0.75 4.34 4.01 2nzcC1 ARG 20 HB2 0.04 -0.04 0.09 -0.04 1.90 1.95 2nzcC1 ARG 20 HB3 0.03 0.11 0.20 -0.04 1.80 2.10 2nzcC1 ARG 20 HG2 0.02 0.04 -0.16 -0.04 1.67 1.54 2nzcC1 ARG 20 HG3 0.02 -0.05 -0.07 -0.04 1.67 1.53 2nzcC1 ARG 20 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 2nzcC1 ARG 20 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2nzcC1 GLN 21 H 0.05 0.63 -0.08 -0.55 8.47 8.51 2nzcC1 GLN 21 HA 0.04 -0.03 0.37 -0.75 4.36 3.98 2nzcC1 GLN 21 HB2 0.03 0.10 0.11 -0.04 2.15 2.35 2nzcC1 GLN 21 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 2nzcC1 GLN 21 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 2nzcC1 GLN 21 HG3 0.02 0.24 0.09 -0.04 2.39 2.70 2nzcC1 GLN 21 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 2nzcC1 GLN 21 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 2nzcC1 VAL 22 H 0.07 0.63 -0.10 -0.55 8.24 8.29 2nzcC1 VAL 22 HA 0.03 0.02 0.53 -0.75 4.13 3.97 2nzcC1 VAL 22 HB 0.06 0.11 0.14 -0.04 2.12 2.39 2nzcC1 VAL 22 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 2nzcC1 VAL 22 HG23 0.05 0.04 0.00 -0.04 0.95 1.00 2nzcC1 ASN 23 H 0.05 0.72 -0.08 -0.55 8.53 8.68 2nzcC1 ASN 23 HA 0.04 -0.02 0.37 -0.75 4.76 4.39 2nzcC1 ASN 23 HB2 0.03 0.14 0.15 -0.04 2.88 3.16 2nzcC1 ASN 23 HB3 0.02 -0.06 -0.03 -0.04 2.79 2.68 2nzcC1 ASN 23 HD21 -0.06 -0.05 -0.07 -0.04 7.03 6.81 2nzcC1 ASN 23 HD22 0.01 -0.03 -0.10 -0.04 7.74 7.58 2nzcC1 GLU 24 H 0.04 0.65 -0.07 -0.55 8.60 8.68 2nzcC1 GLU 24 HA 0.05 -0.01 0.45 -0.75 4.29 4.03 2nzcC1 GLU 24 HB2 0.02 -0.03 0.08 -0.04 2.09 2.13 2nzcC1 GLU 24 HB3 0.05 0.12 0.15 -0.04 1.99 2.26 2nzcC1 GLU 24 HG2 0.04 -0.02 -0.05 -0.04 2.34 2.27 2nzcC1 GLU 24 HG3 0.07 0.01 -0.36 -0.04 2.34 2.02 2nzcC1 LEU 25 H 0.08 0.56 -0.19 -0.55 8.37 8.27 2nzcC1 LEU 25 HA 0.19 -0.01 0.42 -0.75 4.35 4.20 2nzcC1 LEU 25 HB2 0.06 0.18 0.21 -0.04 1.64 2.04 2nzcC1 LEU 25 HB3 0.07 -0.05 -0.10 -0.04 1.64 1.51 2nzcC1 LEU 25 HG 0.07 0.06 -0.01 -0.04 1.64 1.72 2nzcC1 LEU 25 HD13 -0.01 -0.00 -0.22 -0.04 0.93 0.65 2nzcC1 LEU 25 HD23 0.16 -0.03 -0.04 -0.04 0.89 0.95 2nzcC1 LEU 26 H 0.09 0.70 -0.08 -0.55 8.37 8.53 2nzcC1 LEU 26 HA 0.12 -0.01 0.29 -0.75 4.35 4.00 2nzcC1 LEU 26 HB2 0.07 0.06 0.05 -0.04 1.64 1.78 2nzcC1 LEU 26 HB3 0.06 -0.05 -0.05 -0.04 1.64 1.56 2nzcC1 LEU 26 HG 0.03 0.20 0.00 -0.04 1.64 1.83 2nzcC1 LEU 26 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2nzcC1 LEU 26 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.70 2nzcC1 HIS 27 H 0.18 0.66 -0.19 -0.55 8.41 8.52 2nzcC1 HIS 27 HA 0.03 -0.00 0.55 -0.75 4.63 4.45 2nzcC1 HIS 27 HB2 0.02 0.04 0.12 -0.04 3.26 3.41 2nzcC1 HIS 27 HB3 0.03 0.16 0.16 -0.04 3.20 3.51 2nzcC1 HIS 27 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2nzcC1 HIS 27 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 2nzcC1 ASN 28 H 0.16 0.55 -0.14 -0.55 8.53 8.55 2nzcC1 ASN 28 HA -0.12 -0.01 0.37 -0.75 4.76 4.25 2nzcC1 ASN 28 HB2 0.06 0.13 0.12 -0.04 2.88 3.15 2nzcC1 ASN 28 HB3 -0.20 -0.09 0.07 -0.04 2.79 2.53 2nzcC1 ASN 28 HD21 0.06 -0.07 -0.05 -0.04 7.03 6.93 2nzcC1 ASN 28 HD22 0.07 -0.03 -0.02 -0.04 7.74 7.71 2nzcC1 PHE 29 H 0.20 0.36 -0.51 -0.55 8.34 7.83 2nzcC1 PHE 29 HA -0.04 0.09 0.73 -0.75 4.62 4.65 2nzcC1 PHE 29 HB2 -0.01 0.13 0.03 -0.04 3.15 3.25 2nzcC1 PHE 29 HB3 -0.02 -0.11 0.11 -0.04 3.06 2.99 2nzcC1 PHE 29 HD2 -0.01 0.16 -0.02 -0.04 7.28 7.37 2nzcC1 PHE 29 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.25 2nzcC1 PHE 29 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.11 2nzcC1 SER 30 H -0.07 0.47 -0.31 -0.55 8.46 8.01 2nzcC1 SER 30 HA 0.04 0.05 0.17 -0.75 4.49 3.99 2nzcC1 SER 30 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.92 2nzcC1 SER 30 HB3 -0.04 0.09 0.20 -0.04 3.93 4.13 2nzcC1 GLU 31 H -0.04 0.12 -0.32 -0.55 8.60 7.81 2nzcC1 GLU 31 HA -0.02 0.09 0.32 -0.75 4.29 3.93 2nzcC1 GLU 31 HB2 -0.03 -0.00 0.10 -0.04 2.09 2.12 2nzcC1 GLU 31 HB3 -0.05 -0.00 0.08 -0.04 1.99 1.97 2nzcC1 GLU 31 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.20 2nzcC1 GLU 31 HG3 -0.01 0.04 -0.36 -0.04 2.34 1.97 2nzcC1 ASP 32 H 0.04 0.37 -0.35 -0.55 8.40 7.92 2nzcC1 ASP 32 HA 0.01 0.19 0.74 -0.75 4.63 4.81 2nzcC1 ASP 32 HB2 0.09 0.10 -0.00 -0.04 2.71 2.86 2nzcC1 ASP 32 HB3 0.04 -0.09 0.03 -0.04 2.70 2.65 2nzcC1 ILE 33 H 0.04 0.47 -0.18 -0.55 8.25 8.03 2nzcC1 ILE 33 HA 0.05 0.07 0.63 -0.75 4.18 4.18 2nzcC1 ILE 33 HB 0.04 0.11 0.13 -0.04 1.89 2.13 2nzcC1 ILE 33 HG12 0.05 -0.06 -0.11 -0.04 1.49 1.33 2nzcC1 ILE 33 HG13 0.07 0.08 -0.08 -0.04 1.21 1.24 2nzcC1 ILE 33 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 2nzcC1 ILE 33 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.79 2nzcC1 LEU 34 H 0.07 0.80 0.51 -0.55 8.37 9.20 2nzcC1 LEU 34 HA 0.05 0.17 0.76 -0.75 4.35 4.57 2nzcC1 LEU 34 HB2 0.11 -0.01 -0.04 -0.04 1.64 1.66 2nzcC1 LEU 34 HB3 0.10 -0.05 0.04 -0.04 1.64 1.69 2nzcC1 LEU 34 HG 0.05 0.03 -0.14 -0.04 1.64 1.54 2nzcC1 LEU 34 HD13 0.18 -0.02 -0.14 -0.04 0.93 0.91 2nzcC1 LEU 34 HD23 0.04 0.02 -0.07 -0.04 0.89 0.85 2nzcC1 LEU 35 H 0.06 0.26 0.28 -0.55 8.37 8.43 2nzcC1 LEU 35 HA 0.05 0.13 0.57 -0.75 4.35 4.34 2nzcC1 LEU 35 HB2 0.05 0.13 -0.09 -0.04 1.64 1.69 2nzcC1 LEU 35 HB3 0.06 -0.12 0.02 -0.04 1.64 1.55 2nzcC1 LEU 35 HG 0.06 0.01 -0.30 -0.04 1.64 1.36 2nzcC1 LEU 35 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 2nzcC1 LEU 35 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.76 2nzcC1 ARG 36 H 0.05 0.26 0.15 -0.55 8.46 8.36 2nzcC1 ARG 36 HA 0.08 0.35 0.93 -0.75 4.34 4.94 2nzcC1 ARG 36 HB2 0.05 0.04 -0.10 -0.04 1.90 1.84 2nzcC1 ARG 36 HB3 0.04 -0.03 0.04 -0.04 1.80 1.81 2nzcC1 ARG 36 HG2 0.03 -0.06 -0.32 -0.04 1.67 1.28 2nzcC1 ARG 36 HG3 0.04 0.05 -0.08 -0.04 1.67 1.64 2nzcC1 ARG 36 HD2 0.03 0.02 -0.10 -0.04 3.22 3.13 2nzcC1 ARG 36 HD3 0.03 -0.01 -0.09 -0.04 3.22 3.10 2nzcC1 VAL 37 H 0.13 0.63 0.31 -0.55 8.24 8.76 2nzcC1 VAL 37 HA 0.09 0.16 0.96 -0.75 4.13 4.59 2nzcC1 VAL 37 HB 0.35 -0.08 0.15 -0.04 2.12 2.50 2nzcC1 VAL 37 HG13 0.17 0.01 -0.12 -0.04 0.97 0.99 2nzcC1 VAL 37 HG23 0.08 0.01 -0.16 -0.04 0.95 0.83 2nzcC1 GLY 38 H 0.07 0.22 0.16 -0.55 8.43 8.33 2nzcC1 GLY 38 HA2 0.00 0.31 1.05 -0.51 4.01 4.86 2nzcC1 GLY 38 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 2nzcC1 TYR 39 H 0.06 0.77 0.26 -0.55 8.29 8.83 2nzcC1 TYR 39 HA 0.00 0.17 0.90 -0.75 4.56 4.89 2nzcC1 TYR 39 HB2 0.07 -0.00 -0.13 -0.04 3.06 2.95 2nzcC1 TYR 39 HB3 -0.00 -0.01 0.12 -0.04 2.98 3.05 2nzcC1 TYR 39 HD2 0.02 -0.03 -0.01 -0.04 7.15 7.09 2nzcC1 TYR 39 HE2 0.03 -0.05 -0.02 -0.04 6.85 6.77 2nzcC1 PRO 40 HA -0.11 0.09 0.68 -0.51 4.44 4.59 2nzcC1 PRO 40 HB2 -0.16 -0.06 0.00 -0.04 2.28 2.02 2nzcC1 PRO 40 HB3 -0.07 0.05 0.06 -0.04 2.02 2.01 2nzcC1 PRO 40 HG2 -0.10 0.04 0.06 -0.04 2.03 1.99 2nzcC1 PRO 40 HG3 -0.10 0.06 0.01 -0.04 2.03 1.96 2nzcC1 PRO 40 HD2 -0.21 0.10 0.22 -0.04 3.68 3.75 2nzcC1 PRO 40 HD3 -0.08 0.22 -0.05 -0.04 3.65 3.70 2nzcC1 VAL 41 H -0.07 0.31 0.12 -0.55 8.24 8.05 2nzcC1 VAL 41 HA -0.15 0.17 0.82 -0.75 4.13 4.22 2nzcC1 VAL 41 HB 0.01 0.08 0.16 -0.04 2.12 2.33 2nzcC1 VAL 41 HG13 0.04 -0.05 0.01 -0.04 0.97 0.92 2nzcC1 VAL 41 HG23 0.10 0.05 -0.11 -0.04 0.95 0.94 2nzcC1 ARG 42 H -0.09 0.26 -0.11 -0.55 8.46 7.97 2nzcC1 ARG 42 HA -0.02 0.06 0.34 -0.75 4.34 3.97 2nzcC1 ARG 42 HB2 -0.03 0.02 0.07 -0.04 1.90 1.91 2nzcC1 ARG 42 HB3 -0.02 0.05 0.07 -0.04 1.80 1.86 2nzcC1 ARG 42 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.57 2nzcC1 ARG 42 HG3 -0.07 0.03 -0.01 -0.04 1.67 1.58 2nzcC1 ARG 42 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 2nzcC1 ARG 42 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2nzcC1 GLU 43 H -0.02 0.07 -0.21 -0.55 8.60 7.89 2nzcC1 GLU 43 HA -0.00 0.07 0.41 -0.75 4.29 4.01 2nzcC1 GLU 43 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 2nzcC1 GLU 43 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.94 2nzcC1 GLU 43 HG2 0.01 0.05 -0.16 -0.04 2.34 2.19 2nzcC1 GLU 43 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 2nzcC1 GLU 44 H -0.00 0.32 -0.39 -0.55 8.60 7.99 2nzcC1 GLU 44 HA 0.00 0.19 0.81 -0.75 4.29 4.53 2nzcC1 GLU 44 HB2 0.01 0.05 0.03 -0.04 2.09 2.15 2nzcC1 GLU 44 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 2nzcC1 GLU 44 HG2 0.02 -0.11 -0.12 -0.04 2.34 2.09 2nzcC1 GLU 44 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 2nzcC1 ASN 45 H -0.00 0.35 -0.26 -0.55 8.53 8.07 2nzcC1 ASN 45 HA -0.00 -0.00 0.27 -0.75 4.76 4.27 2nzcC1 ASN 45 HB2 -0.01 0.09 -0.22 -0.04 2.88 2.70 2nzcC1 ASN 45 HB3 -0.03 -0.05 0.18 -0.04 2.79 2.85 2nzcC1 ASN 45 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 2nzcC1 ASN 45 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 2nzcC1 ALA 47 HA -0.01 -0.19 0.38 -0.75 4.34 3.77 2nzcC1 ALA 47 HB3 -0.02 -0.03 -0.08 -0.04 1.41 1.25 2nzcC1 ILE 48 H -0.01 0.55 0.27 -0.55 8.25 8.51 2nzcC1 ILE 48 HA -0.12 0.32 1.09 -0.75 4.18 4.71 2nzcC1 ILE 48 HB -0.01 -0.02 0.17 -0.04 1.89 1.99 2nzcC1 ILE 48 HG12 -0.06 0.04 -0.00 -0.04 1.49 1.43 2nzcC1 ILE 48 HG13 0.03 -0.04 -0.20 -0.04 1.21 0.95 2nzcC1 ILE 48 HG23 -0.71 -0.01 -0.12 -0.04 0.93 0.05 2nzcC1 ILE 48 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.89 2nzcC1 ILE 49 H -0.21 0.77 0.37 -0.55 8.25 8.63 2nzcC1 ILE 49 HA -0.11 0.34 1.07 -0.75 4.18 4.72 2nzcC1 ILE 49 HB -0.07 -0.07 0.10 -0.04 1.89 1.81 2nzcC1 ILE 49 HG12 -0.08 0.01 -0.12 -0.04 1.49 1.26 2nzcC1 ILE 49 HG13 -0.08 -0.02 -0.42 -0.04 1.21 0.65 2nzcC1 ILE 49 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.67 2nzcC1 ILE 49 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 2nzcC1 PHE 50 H 0.06 0.56 0.35 -0.55 8.34 8.75 2nzcC1 PHE 50 HA 0.02 0.28 1.19 -0.75 4.62 5.35 2nzcC1 PHE 50 HB2 0.01 -0.09 0.13 -0.04 3.15 3.17 2nzcC1 PHE 50 HB3 0.01 0.04 0.01 -0.04 3.06 3.08 2nzcC1 PHE 50 HD2 0.01 0.02 -0.00 -0.04 7.28 7.26 2nzcC1 PHE 50 HE2 -0.03 -0.00 -0.06 -0.04 7.38 7.24 2nzcC1 PHE 50 HZ -0.04 -0.00 -0.06 -0.04 7.32 7.18 2nzcC1 LEU 51 H 0.15 0.76 0.45 -0.55 8.37 9.19 2nzcC1 LEU 51 HA 0.10 0.36 1.12 -0.75 4.35 5.18 2nzcC1 LEU 51 HB2 0.06 -0.11 0.05 -0.04 1.64 1.60 2nzcC1 LEU 51 HB3 0.06 0.04 0.03 -0.04 1.64 1.73 2nzcC1 LEU 51 HG 0.04 -0.03 -0.34 -0.04 1.64 1.26 2nzcC1 LEU 51 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 2nzcC1 LEU 51 HD23 0.04 0.02 -0.03 -0.04 0.89 0.88 2nzcC1 VAL 52 H 0.09 0.40 0.37 -0.55 8.24 8.54 2nzcC1 VAL 52 HA 0.12 0.33 1.03 -0.75 4.13 4.86 2nzcC1 VAL 52 HB 0.10 -0.09 0.12 -0.04 2.12 2.21 2nzcC1 VAL 52 HG13 0.20 0.02 -0.03 -0.04 0.97 1.11 2nzcC1 VAL 52 HG23 0.06 0.00 -0.07 -0.04 0.95 0.90 2nzcC1 LEU 53 H 0.16 0.60 0.38 -0.55 8.37 8.97 2nzcC1 LEU 53 HA 0.07 0.31 1.13 -0.75 4.35 5.10 2nzcC1 LEU 53 HB2 0.13 -0.11 -0.02 -0.04 1.64 1.60 2nzcC1 LEU 53 HB3 0.06 0.07 -0.05 -0.04 1.64 1.68 2nzcC1 LEU 53 HG 0.06 0.06 -0.28 -0.04 1.64 1.43 2nzcC1 LEU 53 HD13 0.05 -0.03 -0.29 -0.04 0.93 0.61 2nzcC1 LEU 53 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.66 2nzcC1 LYS 54 H -0.03 0.58 0.25 -0.55 8.42 8.66 2nzcC1 LYS 54 HA -0.30 0.28 0.74 -0.75 4.32 4.28 2nzcC1 LYS 54 HB2 -0.70 -0.02 0.01 -0.04 1.87 1.13 2nzcC1 LYS 54 HB3 -0.24 0.03 0.17 -0.04 1.79 1.71 2nzcC1 LYS 54 HG2 -0.29 -0.04 -0.24 -0.04 1.46 0.84 2nzcC1 LYS 54 HG3 -0.79 -0.03 -0.25 -0.04 1.46 0.34 2nzcC1 LYS 54 HD2 -0.91 -0.01 -0.06 -0.04 1.69 0.67 2nzcC1 LYS 54 HD3 -0.25 0.01 -0.05 -0.04 1.68 1.34 2nzcC1 LYS 54 HE2 -0.20 -0.01 -0.15 -0.04 2.99 2.59 2nzcC1 LYS 54 HE3 -0.33 -0.02 -0.12 -0.04 2.99 2.48 2nzcC1 THR 55 H 0.07 0.61 0.29 -0.55 8.28 8.70 2nzcC1 THR 55 HA 0.01 0.13 0.67 -0.75 4.39 4.43 2nzcC1 THR 55 HB 0.03 0.17 -0.27 -0.04 4.32 4.21 2nzcC1 THR 55 HG23 0.01 0.03 -0.18 -0.04 1.22 1.04 2nzcC1 ASP 56 H 0.03 0.06 0.13 -0.55 8.40 8.08 2nzcC1 ASP 56 HA 0.11 0.41 0.92 -0.75 4.63 5.32 2nzcC1 ASP 56 HB2 0.04 0.05 0.14 -0.04 2.71 2.89 2nzcC1 ASP 56 HB3 0.03 0.07 -0.19 -0.04 2.70 2.57 2nzcC1 ASN 57 H 0.06 0.30 0.16 -0.55 8.53 8.51 2nzcC1 ASN 57 HA -0.02 0.10 0.37 -0.75 4.76 4.46 2nzcC1 ASN 57 HB2 0.02 -0.02 0.15 -0.04 2.88 2.99 2nzcC1 ASN 57 HB3 0.01 0.04 -0.02 -0.04 2.79 2.78 2nzcC1 ASN 57 HD21 0.05 0.04 0.03 -0.04 7.03 7.11 2nzcC1 ASN 57 HD22 0.03 -0.00 0.03 -0.04 7.74 7.76 2nzcC1 ASP 58 H 0.01 0.15 -0.05 -0.55 8.40 7.96 2nzcC1 ASP 58 HA -0.00 0.09 0.35 -0.75 4.63 4.32 2nzcC1 ASP 58 HB2 0.02 -0.05 0.04 -0.04 2.71 2.67 2nzcC1 ASP 58 HB3 0.02 0.06 -0.05 -0.04 2.70 2.69 2nzcC1 THR 59 H 0.00 0.08 -0.41 -0.55 8.28 7.41 2nzcC1 THR 59 HA 0.13 0.11 0.28 -0.75 4.39 4.16 2nzcC1 THR 59 HB 0.03 -0.01 0.10 -0.04 4.32 4.39 2nzcC1 THR 59 HG23 0.22 0.03 -0.07 -0.04 1.22 1.35 2nzcC1 ILE 60 H -0.14 0.50 -0.06 -0.55 8.25 7.99 2nzcC1 ILE 60 HA -0.25 0.04 0.36 -0.75 4.18 3.58 2nzcC1 ILE 60 HB -0.64 0.01 -0.03 -0.04 1.89 1.18 2nzcC1 ILE 60 HG12 -1.04 0.01 -0.14 -0.04 1.49 0.29 2nzcC1 ILE 60 HG13 -0.35 -0.02 -0.10 -0.04 1.21 0.70 2nzcC1 ILE 60 HG23 -0.61 0.03 -0.07 -0.04 0.93 0.24 2nzcC1 ILE 60 HD13 -0.20 -0.00 -0.11 -0.04 0.88 0.52 2nzcC1 GLY 61 H -0.12 0.61 -0.21 -0.55 8.43 8.17 2nzcC1 GLY 61 HA2 -0.09 0.01 0.40 -0.51 4.01 3.81 2nzcC1 GLY 61 HA3 -0.06 0.08 0.25 -0.51 4.01 3.76 2nzcC1 ALA 62 H -0.04 0.59 -0.06 -0.55 8.40 8.34 2nzcC1 ALA 62 HA -0.01 0.03 0.52 -0.75 4.34 4.12 2nzcC1 ALA 62 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 2nzcC1 LEU 63 H -0.30 0.58 -0.12 -0.55 8.37 7.98 2nzcC1 LEU 63 HA -0.63 0.04 0.34 -0.75 4.35 3.35 2nzcC1 LEU 63 HB2 -1.55 0.01 0.04 -0.04 1.64 0.11 2nzcC1 LEU 63 HB3 -0.46 0.04 0.10 -0.04 1.64 1.28 2nzcC1 LEU 63 HG -0.30 -0.02 -0.33 -0.04 1.64 0.95 2nzcC1 LEU 63 HD13 -0.55 -0.00 -0.11 -0.04 0.93 0.22 2nzcC1 LEU 63 HD23 -0.26 -0.00 -0.12 -0.04 0.89 0.47 2nzcC1 SER 64 H -0.20 0.63 -0.08 -0.55 8.46 8.27 2nzcC1 SER 64 HA -0.11 -0.01 0.33 -0.75 4.49 3.95 2nzcC1 SER 64 HB2 -0.10 0.06 0.10 -0.04 3.95 3.97 2nzcC1 SER 64 HB3 -0.07 -0.04 -0.06 -0.04 3.93 3.72 2nzcC1 GLY 65 H -0.09 0.51 -0.24 -0.55 8.43 8.07 2nzcC1 GLY 65 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 2nzcC1 GLY 65 HA3 -0.04 0.09 0.29 -0.51 4.01 3.84 2nzcC1 LYS 66 H -0.07 0.50 -0.28 -0.55 8.42 8.02 2nzcC1 LYS 66 HA -0.01 0.03 0.42 -0.75 4.32 4.00 2nzcC1 LYS 66 HB2 -0.04 0.08 0.11 -0.04 1.87 1.98 2nzcC1 LYS 66 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 2nzcC1 LYS 66 HG2 0.03 -0.07 -0.01 -0.04 1.46 1.37 2nzcC1 LYS 66 HG3 0.01 0.12 0.07 -0.04 1.46 1.62 2nzcC1 LYS 66 HD2 0.13 0.02 -0.13 -0.04 1.69 1.67 2nzcC1 LYS 66 HD3 0.13 -0.04 -0.04 -0.04 1.68 1.69 2nzcC1 LYS 66 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 2nzcC1 LYS 66 HE3 0.16 -0.03 -0.05 -0.04 2.99 3.03 2nzcC1 LEU 67 H -0.08 0.64 -0.07 -0.55 8.37 8.32 2nzcC1 LEU 67 HA -0.02 0.01 0.50 -0.75 4.35 4.08 2nzcC1 LEU 67 HB2 -0.07 0.09 0.12 -0.04 1.64 1.74 2nzcC1 LEU 67 HB3 -0.03 -0.04 -0.10 -0.04 1.64 1.42 2nzcC1 LEU 67 HG -0.09 0.06 -0.02 -0.04 1.64 1.55 2nzcC1 LEU 67 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.62 2nzcC1 LEU 67 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.80 2nzcC1 GLY 68 H -0.04 0.62 -0.16 -0.55 8.43 8.31 2nzcC1 GLY 68 HA2 -0.01 0.01 0.27 -0.51 4.01 3.76 2nzcC1 GLY 68 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 2nzcC1 GLN 69 H -0.01 0.25 -0.70 -0.55 8.47 7.47 2nzcC1 GLN 69 HA -0.00 0.08 0.66 -0.75 4.36 4.34 2nzcC1 GLN 69 HB2 -0.00 0.13 0.07 -0.04 2.15 2.30 2nzcC1 GLN 69 HB3 0.00 -0.12 0.12 -0.04 2.02 1.98 2nzcC1 GLN 69 HG2 -0.01 0.36 0.03 -0.04 2.40 2.74 2nzcC1 GLN 69 HG3 -0.00 -0.10 -0.01 -0.04 2.39 2.24 2nzcC1 GLN 69 HE21 -0.00 -0.06 -0.07 -0.04 6.97 6.79 2nzcC1 GLN 69 HE22 -0.01 0.02 -0.36 -0.04 7.69 7.29 2nzcC1 ILE 70 H -0.00 0.54 -0.24 -0.55 8.25 8.00 2nzcC1 ILE 70 HA 0.00 -0.02 0.68 -0.75 4.18 4.09 2nzcC1 ILE 70 HB 0.01 0.12 0.14 -0.04 1.89 2.12 2nzcC1 ILE 70 HG12 0.01 -0.08 -0.04 -0.04 1.49 1.34 2nzcC1 ILE 70 HG13 0.01 0.25 0.07 -0.04 1.21 1.50 2nzcC1 ILE 70 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 2nzcC1 ILE 70 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.67 2nzcC1 SER 71 H -0.00 0.09 0.15 -0.55 8.46 8.15 2nzcC1 SER 71 HA -0.01 0.05 0.52 -0.75 4.49 4.30 2nzcC1 SER 71 HB2 -0.01 0.04 0.15 -0.04 3.95 4.10 2nzcC1 SER 71 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.95 2nzcC1 GLY 72 H -0.01 0.18 0.24 -0.55 8.43 8.30 2nzcC1 GLY 72 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2nzcC1 GLY 72 HA3 -0.02 0.05 0.52 -0.51 4.01 4.05 2nzcC1 VAL 73 H -0.00 0.44 -0.04 -0.55 8.24 8.09 2nzcC1 VAL 73 HA 0.01 0.26 1.03 -0.75 4.13 4.67 2nzcC1 VAL 73 HB 0.00 0.24 0.10 -0.04 2.12 2.42 2nzcC1 VAL 73 HG13 -0.00 -0.06 -0.24 -0.04 0.97 0.63 2nzcC1 VAL 73 HG23 0.03 -0.03 -0.17 -0.04 0.95 0.74 2nzcC1 ARG 74 H -0.00 0.60 0.37 -0.55 8.46 8.87 2nzcC1 ARG 74 HA -0.01 0.18 0.79 -0.75 4.34 4.55 2nzcC1 ARG 74 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 2nzcC1 ARG 74 HB3 -0.00 -0.00 0.01 -0.04 1.80 1.76 2nzcC1 ARG 74 HG2 -0.00 -0.00 0.06 -0.04 1.67 1.69 2nzcC1 ARG 74 HG3 -0.00 0.06 -0.21 -0.04 1.67 1.48 2nzcC1 ARG 74 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 2nzcC1 ARG 74 HD3 0.00 0.01 -0.09 -0.04 3.22 3.11 2nzcC1 VAL 75 H -0.01 0.28 0.20 -0.55 8.24 8.16 2nzcC1 VAL 75 HA -0.01 0.32 1.08 -0.75 4.13 4.76 2nzcC1 VAL 75 HB -0.02 0.00 -0.24 -0.04 2.12 1.82 2nzcC1 VAL 75 HG13 -0.03 0.04 -0.00 -0.04 0.97 0.94 2nzcC1 VAL 75 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 2nzcC1 LYS 76 H 0.01 0.68 0.38 -0.55 8.42 8.92 2nzcC1 LYS 76 HA 0.01 0.13 0.74 -0.75 4.32 4.45 2nzcC1 LYS 76 HB2 0.02 0.01 0.01 -0.04 1.87 1.87 2nzcC1 LYS 76 HB3 0.04 -0.04 0.01 -0.04 1.79 1.75 2nzcC1 LYS 76 HG2 0.02 0.07 0.10 -0.04 1.46 1.60 2nzcC1 LYS 76 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.40 2nzcC1 LYS 76 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.55 2nzcC1 LYS 76 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 2nzcC1 LYS 76 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2nzcC1 LYS 76 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 2nzcC1 THR 77 H 0.02 0.22 0.13 -0.55 8.28 8.10 2nzcC1 THR 77 HA 0.05 0.31 1.13 -0.75 4.39 5.13 2nzcC1 THR 77 HB 0.01 -0.01 0.06 -0.04 4.32 4.33 2nzcC1 THR 77 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 2nzcC1 VAL 78 H 0.11 0.77 0.35 -0.55 8.24 8.92 2nzcC1 VAL 78 HA 0.08 0.19 0.93 -0.75 4.13 4.57 2nzcC1 VAL 78 HB 0.06 -0.07 0.13 -0.04 2.12 2.20 2nzcC1 VAL 78 HG13 0.03 0.08 -0.04 -0.04 0.97 1.00 2nzcC1 VAL 78 HG23 0.05 -0.00 -0.18 -0.04 0.95 0.77 2nzcC1 PRO 79 HA -0.17 0.12 0.84 -0.51 4.44 4.73 2nzcC1 PRO 79 HB2 -0.08 -0.05 -0.05 -0.04 2.28 2.06 2nzcC1 PRO 79 HB3 -0.06 0.02 0.10 -0.04 2.02 2.04 2nzcC1 PRO 79 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 2nzcC1 PRO 79 HG3 0.06 0.03 0.05 -0.04 2.03 2.13 2nzcC1 PRO 79 HD2 0.07 0.12 0.25 -0.04 3.68 4.09 2nzcC1 PRO 79 HD3 0.16 0.12 0.05 -0.04 3.65 3.94 2nzcC1 LEU 80 H -0.14 0.70 0.32 -0.55 8.37 8.71 2nzcC1 LEU 80 HA -0.02 0.08 0.43 -0.75 4.35 4.09 2nzcC1 LEU 80 HB2 0.01 -0.01 0.01 -0.04 1.64 1.61 2nzcC1 LEU 80 HB3 -0.01 -0.07 0.18 -0.04 1.64 1.70 2nzcC1 LEU 80 HG -0.07 -0.02 -0.17 -0.04 1.64 1.34 2nzcC1 LEU 80 HD13 -0.08 0.01 -0.00 -0.04 0.93 0.81 2nzcC1 LEU 80 HD23 -0.24 0.00 -0.01 -0.04 0.89 0.60 2nzcC1 LYS 81 H -0.08 0.07 -0.08 -0.55 8.42 7.79 2nzcC1 LYS 81 HA -0.04 0.02 0.15 -0.75 4.32 3.70 2nzcC1 LYS 81 HB2 -0.02 0.27 0.03 -0.04 1.87 2.10 2nzcC1 LYS 81 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 2nzcC1 LYS 81 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 2nzcC1 LYS 81 HG3 -0.03 -0.04 -0.41 -0.04 1.46 0.94 2nzcC1 LYS 81 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2nzcC1 LYS 81 HD3 -0.00 0.08 -0.09 -0.04 1.68 1.63 2nzcC1 LYS 81 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2nzcC1 LYS 81 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95