============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 8 1.000 2.923 6.582 -6.670 -99.200 -91.000 TRP 15 1.040 -3.026 3.854 1.205 -99.200 -91.000 TRP6 15 1.020 -4.432 1.966 1.194 -99.200 -91.000 PHE 27 1.000 -4.276 7.864 -5.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0zA2 GLY 1 HA2 -0.00 0.00 0.14 -0.51 4.01 3.64 1n0zA2 GLY 1 HA3 -0.00 -0.13 0.21 -0.51 4.01 3.58 1n0zA2 SER 2 H -0.00 0.08 0.08 -0.55 8.46 8.07 1n0zA2 SER 2 HA -0.00 -0.09 0.29 -0.75 4.49 3.93 1n0zA2 SER 2 HB2 -0.00 0.18 0.03 -0.04 3.95 4.12 1n0zA2 SER 2 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.93 1n0zA2 MET 3 H -0.00 -0.05 -0.12 -0.55 8.47 7.75 1n0zA2 MET 3 HA -0.01 0.26 0.76 -0.75 4.52 4.77 1n0zA2 MET 3 HB2 -0.01 0.05 0.01 -0.04 2.15 2.16 1n0zA2 MET 3 HB3 -0.00 -0.19 0.14 -0.04 2.03 1.93 1n0zA2 MET 3 HG2 -0.01 0.06 -0.01 -0.04 2.63 2.63 1n0zA2 MET 3 HG3 -0.01 0.01 -0.01 -0.04 2.56 2.52 1n0zA2 MET 3 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.98 1n0zA2 SER 4 H -0.00 0.01 0.08 -0.55 8.46 8.00 1n0zA2 SER 4 HA -0.00 0.20 0.68 -0.75 4.49 4.61 1n0zA2 SER 4 HB2 0.01 0.07 -0.14 -0.04 3.95 3.85 1n0zA2 SER 4 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1n0zA2 THR 5 H 0.00 -0.09 -0.04 -0.55 8.28 7.60 1n0zA2 THR 5 HA 0.01 -0.04 0.33 -0.75 4.39 3.92 1n0zA2 THR 5 HB 0.01 -0.06 0.20 -0.04 4.32 4.43 1n0zA2 THR 5 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 1n0zA2 LYS 6 H 0.02 0.35 0.33 -0.55 8.42 8.57 1n0zA2 LYS 6 HA 0.02 0.11 0.76 -0.75 4.32 4.46 1n0zA2 LYS 6 HB2 0.03 0.01 0.09 -0.04 1.87 1.95 1n0zA2 LYS 6 HB3 0.03 0.08 -0.08 -0.04 1.79 1.79 1n0zA2 LYS 6 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1n0zA2 LYS 6 HG3 0.01 0.02 -0.05 -0.04 1.46 1.40 1n0zA2 LYS 6 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.59 1n0zA2 LYS 6 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1n0zA2 LYS 6 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 1n0zA2 LYS 6 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1n0zA2 ASN 7 H 0.02 0.10 0.10 -0.55 8.53 8.21 1n0zA2 ASN 7 HA 0.06 0.05 0.49 -0.75 4.76 4.61 1n0zA2 ASN 7 HB2 0.02 -0.01 0.10 -0.04 2.88 2.95 1n0zA2 ASN 7 HB3 0.01 -0.01 0.04 -0.04 2.79 2.79 1n0zA2 ASN 7 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.86 1n0zA2 ASN 7 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 1n0zA2 PHE 8 H 0.18 0.13 0.16 -0.55 8.34 8.26 1n0zA2 PHE 8 HA -0.00 0.05 0.38 -0.75 4.62 4.29 1n0zA2 PHE 8 HB2 -0.00 0.07 0.09 -0.04 3.15 3.26 1n0zA2 PHE 8 HB3 0.00 -0.03 0.19 -0.04 3.06 3.18 1n0zA2 PHE 8 HD2 0.00 -0.00 -0.02 -0.04 7.28 7.22 1n0zA2 PHE 8 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 1n0zA2 PHE 8 HZ 0.10 -0.07 -0.14 -0.04 7.32 7.17 1n0zA2 ARG 9 H -0.14 0.20 0.24 -0.55 8.46 8.22 1n0zA2 ARG 9 HA -0.36 0.14 0.87 -0.75 4.34 4.24 1n0zA2 ARG 9 HB2 -0.11 -0.03 0.10 -0.04 1.90 1.81 1n0zA2 ARG 9 HB3 -0.14 0.08 -0.02 -0.04 1.80 1.67 1n0zA2 ARG 9 HG2 -0.07 -0.01 -0.01 -0.04 1.67 1.53 1n0zA2 ARG 9 HG3 -0.11 0.02 -0.12 -0.04 1.67 1.42 1n0zA2 ARG 9 HD2 -0.04 -0.01 -0.09 -0.04 3.22 3.04 1n0zA2 ARG 9 HD3 -0.05 0.05 0.07 -0.04 3.22 3.25 1n0zA2 VAL 10 H -0.37 0.14 0.08 -0.55 8.24 7.55 1n0zA2 VAL 10 HA -0.34 -0.03 0.44 -0.75 4.13 3.44 1n0zA2 VAL 10 HB -0.04 0.08 -0.08 -0.04 2.12 2.04 1n0zA2 VAL 10 HG13 -0.12 0.07 0.04 -0.04 0.97 0.92 1n0zA2 VAL 10 HG23 -0.12 -0.00 0.04 -0.04 0.95 0.82 1n0zA2 SER 11 H 0.04 0.02 0.19 -0.55 8.46 8.16 1n0zA2 SER 11 HA 0.00 0.17 0.41 -0.75 4.49 4.32 1n0zA2 SER 11 HB2 0.08 -0.12 0.04 -0.04 3.95 3.92 1n0zA2 SER 11 HB3 0.05 0.01 0.17 -0.04 3.93 4.12 1n0zA2 ASP 12 H 0.03 0.12 0.17 -0.55 8.40 8.17 1n0zA2 ASP 12 HA 0.03 0.17 0.34 -0.75 4.63 4.41 1n0zA2 ASP 12 HB2 0.02 -0.00 0.15 -0.04 2.71 2.84 1n0zA2 ASP 12 HB3 0.03 -0.03 0.08 -0.04 2.70 2.74 1n0zA2 GLY 13 H 0.06 -0.02 -0.09 -0.55 8.43 7.82 1n0zA2 GLY 13 HA2 0.06 0.22 0.66 -0.51 4.01 4.43 1n0zA2 GLY 13 HA3 0.06 -0.05 0.30 -0.51 4.01 3.81 1n0zA2 ASP 14 H 0.11 0.14 -0.80 -0.55 8.40 7.30 1n0zA2 ASP 14 HA 0.32 0.03 0.55 -0.75 4.63 4.76 1n0zA2 ASP 14 HB2 0.11 0.24 0.02 -0.04 2.71 3.05 1n0zA2 ASP 14 HB3 0.18 0.13 0.20 -0.04 2.70 3.16 1n0zA2 TRP 15 H 0.30 0.23 0.14 -0.55 7.97 8.09 1n0zA2 TRP 15 HA 0.01 0.14 0.49 -0.75 4.62 4.51 1n0zA2 TRP 15 HB2 0.01 -0.15 0.02 -0.04 3.23 3.07 1n0zA2 TRP 15 HB3 0.02 0.14 -0.31 -0.04 3.23 3.03 1n0zA2 TRP 15 HD1 0.05 -0.26 -0.33 -0.04 7.22 6.63 1n0zA2 TRP 15 HE1 -0.04 0.40 -0.39 -0.04 10.20 10.14 1n0zA2 TRP 15 HE3 -0.00 -0.06 -0.39 -0.04 7.59 7.10 1n0zA2 TRP 15 HZ2 -0.08 0.49 -0.10 -0.04 7.44 7.71 1n0zA2 TRP 15 HZ3 -0.01 -0.18 -0.07 -0.04 7.13 6.82 1n0zA2 TRP 15 HH2 -0.04 -0.13 -0.17 -0.04 7.19 6.81 1n0zA2 ILE 16 H 0.15 0.11 0.03 -0.55 8.25 7.99 1n0zA2 ILE 16 HA -0.53 0.28 0.93 -0.75 4.18 4.10 1n0zA2 ILE 16 HB -0.15 -0.18 0.04 -0.04 1.89 1.56 1n0zA2 ILE 16 HG12 -0.01 0.05 -0.09 -0.04 1.49 1.39 1n0zA2 ILE 16 HG23 -0.12 0.05 -0.09 -0.04 0.93 0.73 1n0zA2 ILE 16 HD13 -0.01 0.00 0.08 -0.04 0.88 0.91 1n0zA2 ILE 16 HG13 0.03 -0.00 0.21 -0.04 1.21 1.41 1n0zA2 CYS 17 H -0.03 0.34 0.30 -0.55 8.50 8.56 1n0zA2 CYS 17 HA -0.03 0.22 0.73 -0.75 4.58 4.75 1n0zA2 CYS 17 HB2 -0.12 -0.20 0.07 -0.04 2.97 2.67 1n0zA2 CYS 17 HB3 -0.01 0.14 0.18 -0.04 2.97 3.24 1n0zA2 PRO 18 HA 0.17 0.15 0.54 -0.51 4.44 4.80 1n0zA2 PRO 18 HB2 0.09 0.00 0.06 -0.04 2.28 2.40 1n0zA2 PRO 18 HB3 0.07 0.24 0.14 -0.04 2.02 2.43 1n0zA2 PRO 18 HG2 0.15 -0.08 0.21 -0.04 2.03 2.27 1n0zA2 PRO 18 HG3 0.21 0.08 0.07 -0.04 2.03 2.35 1n0zA2 PRO 18 HD2 0.18 0.01 0.27 -0.04 3.68 4.11 1n0zA2 PRO 18 HD3 0.62 0.17 0.24 -0.04 3.65 4.64 1n0zA2 ASP 19 H 0.09 -0.10 -0.30 -0.55 8.40 7.55 1n0zA2 ASP 19 HA 0.04 0.30 0.85 -0.75 4.63 5.07 1n0zA2 ASP 19 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 1n0zA2 ASP 19 HB3 0.02 -0.14 0.00 -0.04 2.70 2.54 1n0zA2 LYS 20 H 0.02 0.10 0.18 -0.55 8.42 8.17 1n0zA2 LYS 20 HA 0.01 0.28 0.90 -0.75 4.32 4.75 1n0zA2 LYS 20 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1n0zA2 LYS 20 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 1n0zA2 LYS 20 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1n0zA2 LYS 20 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1n0zA2 LYS 20 HD2 0.03 -0.13 -0.43 -0.04 1.69 1.12 1n0zA2 LYS 20 HD3 0.02 0.01 -0.07 -0.04 1.68 1.59 1n0zA2 LYS 20 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 1n0zA2 LYS 20 HE3 0.04 0.06 -0.10 -0.04 2.99 2.95 1n0zA2 LYS 21 H 0.01 -0.09 0.11 -0.55 8.42 7.89 1n0zA2 LYS 21 HA -0.00 0.24 0.61 -0.75 4.32 4.41 1n0zA2 LYS 21 HB2 0.00 0.08 0.13 -0.04 1.87 2.04 1n0zA2 LYS 21 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1n0zA2 LYS 21 HG2 0.01 -0.19 0.07 -0.04 1.46 1.31 1n0zA2 LYS 21 HG3 0.00 0.04 -0.20 -0.04 1.46 1.26 1n0zA2 LYS 21 HD2 0.00 0.06 0.00 -0.04 1.69 1.71 1n0zA2 LYS 21 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1n0zA2 LYS 21 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 1n0zA2 LYS 21 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1n0zA2 CYS 22 H -0.00 -0.09 -0.64 -0.55 8.50 7.21 1n0zA2 CYS 22 HA -0.01 0.30 0.80 -0.75 4.58 4.90 1n0zA2 CYS 22 HB2 -0.00 0.07 -0.11 -0.04 2.97 2.89 1n0zA2 CYS 22 HB3 -0.01 -0.16 0.07 -0.04 2.97 2.82 1n0zA2 GLY 23 H -0.04 -0.03 -0.01 -0.55 8.43 7.81 1n0zA2 GLY 23 HA2 -0.08 -0.04 0.29 -0.51 4.01 3.67 1n0zA2 GLY 23 HA3 -0.05 0.18 0.36 -0.51 4.01 4.00 1n0zA2 ASN 24 H -0.15 -0.07 -0.09 -0.55 8.53 7.67 1n0zA2 ASN 24 HA -0.09 0.19 0.47 -0.75 4.76 4.57 1n0zA2 ASN 24 HB2 -0.10 -0.08 0.03 -0.04 2.88 2.69 1n0zA2 ASN 24 HB3 -0.22 0.05 0.05 -0.04 2.79 2.62 1n0zA2 ASN 24 HD21 -0.20 -0.00 -0.14 -0.04 7.03 6.64 1n0zA2 ASN 24 HD22 -0.11 0.13 -0.13 -0.04 7.74 7.59 1n0zA2 VAL 25 H -0.07 0.13 0.08 -0.55 8.24 7.82 1n0zA2 VAL 25 HA -0.02 0.20 0.57 -0.75 4.13 4.12 1n0zA2 VAL 25 HB 0.21 -0.01 0.20 -0.04 2.12 2.48 1n0zA2 VAL 25 HG13 0.14 0.03 0.04 -0.04 0.97 1.13 1n0zA2 VAL 25 HG23 0.01 -0.00 0.10 -0.04 0.95 1.02 1n0zA2 ASN 26 H -0.43 0.63 -0.17 -0.55 8.53 8.02 1n0zA2 ASN 26 HA -0.39 0.02 0.73 -0.75 4.76 4.37 1n0zA2 ASN 26 HB2 -1.57 0.20 0.07 -0.04 2.88 1.53 1n0zA2 ASN 26 HB3 -0.48 0.17 -0.05 -0.04 2.79 2.40 1n0zA2 ASN 26 HD21 -0.90 0.75 0.22 -0.04 7.03 7.06 1n0zA2 ASN 26 HD22 -0.27 -0.42 0.12 -0.04 7.74 7.12 1n0zA2 PHE 27 H -0.73 0.10 0.15 -0.55 8.34 7.31 1n0zA2 PHE 27 HA 0.17 0.17 0.72 -0.75 4.62 4.93 1n0zA2 PHE 27 HB2 0.13 -0.12 0.13 -0.04 3.15 3.25 1n0zA2 PHE 27 HB3 0.12 0.10 0.08 -0.04 3.06 3.31 1n0zA2 PHE 27 HD2 -0.02 -0.06 -0.05 -0.04 7.28 7.10 1n0zA2 PHE 27 HE2 -0.03 0.05 -0.06 -0.04 7.38 7.30 1n0zA2 PHE 27 HZ -0.02 0.04 -0.02 -0.04 7.32 7.28 1n0zA2 ALA 28 H 0.43 0.10 0.13 -0.55 8.40 8.51 1n0zA2 ALA 28 HA 0.38 0.17 0.27 -0.75 4.34 4.41 1n0zA2 ALA 28 HB3 0.19 0.02 0.03 -0.04 1.41 1.61 1n0zA2 ARG 29 H 0.43 0.03 -0.17 -0.55 8.46 8.20 1n0zA2 ARG 29 HA 0.14 0.12 0.37 -0.75 4.34 4.22 1n0zA2 ARG 29 HB2 0.44 -0.05 0.02 -0.04 1.90 2.27 1n0zA2 ARG 29 HB3 0.26 0.02 0.01 -0.04 1.80 2.06 1n0zA2 ARG 29 HG2 0.11 0.05 0.01 -0.04 1.67 1.80 1n0zA2 ARG 29 HG3 0.14 -0.03 0.00 -0.04 1.67 1.74 1n0zA2 ARG 29 HD2 0.06 0.01 0.00 -0.04 3.22 3.26 1n0zA2 ARG 29 HD3 0.11 -0.00 -0.00 -0.04 3.22 3.28 1n0zA2 ARG 30 H 0.12 0.27 -0.77 -0.55 8.46 7.53 1n0zA2 ARG 30 HA -0.11 0.04 0.63 -0.75 4.34 4.14 1n0zA2 ARG 30 HB2 -0.77 -0.01 0.16 -0.04 1.90 1.24 1n0zA2 ARG 30 HB3 -0.16 0.02 0.12 -0.04 1.80 1.74 1n0zA2 ARG 30 HG2 -0.88 -0.00 0.01 -0.04 1.67 0.76 1n0zA2 ARG 30 HG3 -1.20 -0.07 0.10 -0.04 1.67 0.46 1n0zA2 ARG 30 HD2 -0.23 0.00 0.04 -0.04 3.22 3.00 1n0zA2 ARG 30 HD3 -0.13 -0.03 0.02 -0.04 3.22 3.03 1n0zA2 THR 31 H 0.05 0.34 0.13 -0.55 8.28 8.25 1n0zA2 THR 31 HA -0.02 0.15 0.25 -0.75 4.39 4.01 1n0zA2 THR 31 HB -0.01 -0.08 0.09 -0.04 4.32 4.29 1n0zA2 THR 31 HG23 -0.05 0.02 0.04 -0.04 1.22 1.19 1n0zA2 SER 32 H 0.12 0.12 -0.80 -0.55 8.46 7.35 1n0zA2 SER 32 HA 0.14 0.13 0.46 -0.75 4.49 4.47 1n0zA2 SER 32 HB2 0.03 0.10 -0.24 -0.04 3.95 3.80 1n0zA2 SER 32 HB3 0.04 -0.13 -0.26 -0.04 3.93 3.55 1n0zA2 CYS 33 H 0.16 0.77 0.13 -0.55 8.50 9.01 1n0zA2 CYS 33 HA -0.07 0.11 0.58 -0.75 4.58 4.45 1n0zA2 CYS 33 HB2 0.10 0.15 0.21 -0.04 2.97 3.39 1n0zA2 CYS 33 HB3 0.03 -0.22 0.03 -0.04 2.97 2.77 1n0zA2 ASP 34 H -0.08 0.13 0.12 -0.55 8.40 8.03 1n0zA2 ASP 34 HA -0.02 0.28 0.64 -0.75 4.63 4.77 1n0zA2 ASP 34 HB2 -0.06 0.01 0.04 -0.04 2.71 2.65 1n0zA2 ASP 34 HB3 -0.04 0.00 -0.02 -0.04 2.70 2.60 1n0zA2 ARG 35 H -0.04 -0.16 -0.27 -0.55 8.46 7.43 1n0zA2 ARG 35 HA -0.02 0.28 0.71 -0.75 4.34 4.55 1n0zA2 ARG 35 HB2 -0.06 -0.14 0.03 -0.04 1.90 1.69 1n0zA2 ARG 35 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.67 1n0zA2 ARG 35 HG2 -0.02 0.08 -0.04 -0.04 1.67 1.65 1n0zA2 ARG 35 HG3 -0.03 0.02 -0.07 -0.04 1.67 1.55 1n0zA2 ARG 35 HD2 -0.04 -0.02 -0.11 -0.04 3.22 3.01 1n0zA2 ARG 35 HD3 -0.04 -0.13 -0.21 -0.04 3.22 2.80 1n0zA2 CYS 36 H -0.01 -0.14 -0.03 -0.55 8.50 7.77 1n0zA2 CYS 36 HA -0.00 0.24 0.51 -0.75 4.58 4.57 1n0zA2 CYS 36 HB2 0.01 0.08 -0.02 -0.04 2.97 3.00 1n0zA2 CYS 36 HB3 -0.00 -0.01 0.01 -0.04 2.97 2.93 1n0zA2 GLY 37 H 0.02 -0.12 -0.04 -0.55 8.43 7.74 1n0zA2 GLY 37 HA2 0.01 0.29 0.91 -0.51 4.01 4.70 1n0zA2 GLY 37 HA3 0.02 -0.03 0.30 -0.51 4.01 3.79 1n0zA2 ARG 38 H 0.04 0.09 0.13 -0.55 8.46 8.17 1n0zA2 ARG 38 HA 0.03 0.30 0.61 -0.75 4.34 4.53 1n0zA2 ARG 38 HB2 0.02 0.08 -0.56 -0.04 1.90 1.40 1n0zA2 ARG 38 HB3 0.02 -0.16 0.13 -0.04 1.80 1.75 1n0zA2 ARG 38 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1n0zA2 ARG 38 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1n0zA2 ARG 38 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 1n0zA2 ARG 38 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1n0zA2 GLU 39 H 0.03 0.13 0.12 -0.55 8.60 8.33 1n0zA2 GLU 39 HA 0.04 0.31 0.51 -0.75 4.29 4.40 1n0zA2 GLU 39 HB2 0.01 -0.06 0.13 -0.04 2.09 2.12 1n0zA2 GLU 39 HB3 -0.01 0.07 -0.09 -0.04 1.99 1.93 1n0zA2 GLU 39 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1n0zA2 GLU 39 HG3 -0.01 0.08 0.08 -0.04 2.34 2.45 1n0zA2 LYS 40 H -0.03 0.56 0.32 -0.55 8.42 8.71 1n0zA2 LYS 40 HA 0.05 -0.06 0.47 -0.75 4.32 4.03 1n0zA2 LYS 40 HB2 -0.52 0.10 0.08 -0.04 1.87 1.49 1n0zA2 LYS 40 HB3 -0.31 -0.00 0.20 -0.04 1.79 1.63 1n0zA2 LYS 40 HG2 -0.34 -0.00 -0.25 -0.04 1.46 0.82 1n0zA2 LYS 40 HG3 -0.68 -0.07 -0.07 -0.04 1.46 0.60 1n0zA2 LYS 40 HD2 -2.57 0.01 -0.13 -0.04 1.69 -1.04 1n0zA2 LYS 40 HD3 -0.94 0.03 -0.04 -0.04 1.68 0.69 1n0zA2 LYS 40 HE2 -0.36 -0.02 -0.12 -0.04 2.99 2.45 1n0zA2 LYS 40 HE3 -0.59 0.04 -0.09 -0.04 2.99 2.30 1n0zA2 THR 41 H 0.04 0.11 0.29 -0.55 8.28 8.18 1n0zA2 THR 41 HA -0.01 0.06 0.40 -0.75 4.39 4.09 1n0zA2 THR 41 HB 0.01 0.00 0.16 -0.04 4.32 4.45 1n0zA2 THR 41 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1n0zA2 THR 42 H -0.05 0.37 0.25 -0.55 8.28 8.30 1n0zA2 THR 42 HA -0.03 0.11 0.90 -0.75 4.39 4.61 1n0zA2 THR 42 HB -0.09 0.01 0.12 -0.04 4.32 4.32 1n0zA2 THR 42 HG23 -0.07 -0.00 -0.02 -0.04 1.22 1.09 1n0zA2 GLY 43 H -0.02 0.15 -0.04 -0.55 8.43 7.98 1n0zA2 GLY 43 HA2 -0.03 0.25 0.93 -0.51 4.01 4.66 1n0zA2 GLY 43 HA3 -0.02 -0.04 0.35 -0.51 4.01 3.80 1n0zA2 PRO 44 HA -0.01 0.12 0.63 -0.51 4.44 4.67 1n0zA2 PRO 44 HB2 -0.01 0.07 0.08 -0.04 2.28 2.38 1n0zA2 PRO 44 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1n0zA2 PRO 44 HG2 -0.02 0.04 -0.09 -0.04 2.03 1.92 1n0zA2 PRO 44 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.98 1n0zA2 PRO 44 HD2 -0.03 0.15 -0.00 -0.04 3.68 3.76 1n0zA2 PRO 44 HD3 -0.03 -0.00 -0.35 -0.04 3.65 3.22 1n0zA2 ILE 45 H -0.01 0.17 0.05 -0.55 8.25 7.92 1n0zA2 ILE 45 HA -0.01 0.29 0.75 -0.75 4.18 4.46 1n0zA2 ILE 45 HB -0.01 0.01 0.07 -0.04 1.89 1.92 1n0zA2 ILE 45 HG12 -0.01 0.04 -0.02 -0.04 1.49 1.46 1n0zA2 ILE 45 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.87 1n0zA2 ILE 45 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 1n0zA2 ILE 45 HG13 -0.01 -0.06 0.11 -0.04 1.21 1.22