============================================================================= 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 5.670 6.996 -8.412 -99.200 -91.000 TRP 15 1.040 -3.999 3.707 1.091 -99.200 -91.000 TRP6 15 1.020 -5.087 1.620 1.260 -99.200 -91.000 PHE 27 1.000 -4.123 10.154 -5.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0zA20 GLY 1 HA2 0.00 -0.10 0.14 -0.51 4.01 3.55 1n0zA20 GLY 1 HA3 0.01 -0.01 0.11 -0.51 4.01 3.61 1n0zA20 SER 2 H 0.01 0.10 -0.02 -0.55 8.46 8.00 1n0zA20 SER 2 HA 0.01 -0.02 0.37 -0.75 4.49 4.10 1n0zA20 SER 2 HB2 0.01 0.22 0.23 -0.04 3.95 4.37 1n0zA20 SER 2 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 1n0zA20 MET 3 H 0.01 0.73 0.16 -0.55 8.47 8.82 1n0zA20 MET 3 HA 0.01 0.10 0.92 -0.75 4.52 4.80 1n0zA20 MET 3 HB2 0.01 -0.04 0.01 -0.04 2.15 2.08 1n0zA20 MET 3 HB3 0.01 0.03 0.12 -0.04 2.03 2.15 1n0zA20 MET 3 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.55 1n0zA20 MET 3 HG3 0.01 0.01 -0.19 -0.04 2.56 2.35 1n0zA20 MET 3 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 1n0zA20 SER 4 H 0.01 0.15 0.04 -0.55 8.46 8.11 1n0zA20 SER 4 HA 0.00 0.21 0.70 -0.75 4.49 4.65 1n0zA20 SER 4 HB2 0.00 -0.02 -0.19 -0.04 3.95 3.70 1n0zA20 SER 4 HB3 0.00 0.06 -0.07 -0.04 3.93 3.87 1n0zA20 THR 5 H 0.00 0.22 0.03 -0.55 8.28 7.98 1n0zA20 THR 5 HA 0.02 0.04 0.52 -0.75 4.39 4.22 1n0zA20 THR 5 HB 0.02 0.07 -0.10 -0.04 4.32 4.26 1n0zA20 THR 5 HG23 0.04 0.02 0.06 -0.04 1.22 1.30 1n0zA20 LYS 6 H 0.02 0.24 0.18 -0.55 8.42 8.31 1n0zA20 LYS 6 HA 0.01 0.10 0.46 -0.75 4.32 4.14 1n0zA20 LYS 6 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 1n0zA20 LYS 6 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1n0zA20 LYS 6 HG2 0.01 0.03 -0.12 -0.04 1.46 1.34 1n0zA20 LYS 6 HG3 0.01 0.04 0.08 -0.04 1.46 1.55 1n0zA20 LYS 6 HD2 0.01 -0.02 0.00 -0.04 1.69 1.63 1n0zA20 LYS 6 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1n0zA20 LYS 6 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1n0zA20 LYS 6 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1n0zA20 ASN 7 H 0.04 0.09 -0.04 -0.55 8.53 8.07 1n0zA20 ASN 7 HA 0.06 0.13 0.83 -0.75 4.76 5.02 1n0zA20 ASN 7 HB2 0.04 0.02 0.02 -0.04 2.88 2.91 1n0zA20 ASN 7 HB3 0.04 0.00 0.12 -0.04 2.79 2.92 1n0zA20 ASN 7 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 1n0zA20 ASN 7 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.64 1n0zA20 PHE 8 H 0.15 0.13 0.04 -0.55 8.34 8.12 1n0zA20 PHE 8 HA 0.00 -0.01 0.30 -0.75 4.62 4.16 1n0zA20 PHE 8 HB2 -0.00 -0.05 -0.16 -0.04 3.15 2.91 1n0zA20 PHE 8 HB3 -0.00 0.13 0.34 -0.04 3.06 3.49 1n0zA20 PHE 8 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 1n0zA20 PHE 8 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1n0zA20 PHE 8 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.28 1n0zA20 ARG 9 H -0.09 0.08 -0.07 -0.55 8.46 7.83 1n0zA20 ARG 9 HA -0.05 0.26 0.28 -0.75 4.34 4.08 1n0zA20 ARG 9 HB2 -0.08 -0.08 0.20 -0.04 1.90 1.90 1n0zA20 ARG 9 HB3 -0.05 0.03 0.05 -0.04 1.80 1.79 1n0zA20 ARG 9 HG2 -0.01 -0.05 -0.16 -0.04 1.67 1.41 1n0zA20 ARG 9 HG3 -0.03 -0.07 0.05 -0.04 1.67 1.58 1n0zA20 ARG 9 HD2 -0.01 0.30 0.03 -0.04 3.22 3.50 1n0zA20 ARG 9 HD3 -0.00 0.00 0.06 -0.04 3.22 3.24 1n0zA20 VAL 10 H -0.10 0.54 0.23 -0.55 8.24 8.35 1n0zA20 VAL 10 HA -0.21 0.06 0.70 -0.75 4.13 3.93 1n0zA20 VAL 10 HB -0.05 -0.03 0.16 -0.04 2.12 2.15 1n0zA20 VAL 10 HG13 -0.18 -0.01 -0.02 -0.04 0.97 0.73 1n0zA20 VAL 10 HG23 0.02 0.05 0.13 -0.04 0.95 1.11 1n0zA20 SER 11 H -0.09 0.42 -0.05 -0.55 8.46 8.19 1n0zA20 SER 11 HA -0.03 0.25 0.81 -0.75 4.49 4.77 1n0zA20 SER 11 HB2 -0.04 -0.02 0.16 -0.04 3.95 4.02 1n0zA20 SER 11 HB3 -0.02 0.04 0.13 -0.04 3.93 4.03 1n0zA20 ASP 12 H -0.05 0.04 -0.48 -0.55 8.40 7.35 1n0zA20 ASP 12 HA -0.04 0.22 0.61 -0.75 4.63 4.67 1n0zA20 ASP 12 HB2 -0.08 0.00 0.07 -0.04 2.71 2.66 1n0zA20 ASP 12 HB3 -0.07 -0.01 0.17 -0.04 2.70 2.75 1n0zA20 GLY 13 H -0.06 0.10 0.12 -0.55 8.43 8.05 1n0zA20 GLY 13 HA2 -0.00 0.23 0.70 -0.51 4.01 4.43 1n0zA20 GLY 13 HA3 -0.03 -0.04 0.38 -0.51 4.01 3.80 1n0zA20 ASP 14 H -0.01 -0.14 -0.69 -0.55 8.40 7.01 1n0zA20 ASP 14 HA 0.07 0.08 0.47 -0.75 4.63 4.49 1n0zA20 ASP 14 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 1n0zA20 ASP 14 HB3 -0.04 0.04 0.11 -0.04 2.70 2.77 1n0zA20 TRP 15 H -0.06 0.33 0.15 -0.55 7.97 7.84 1n0zA20 TRP 15 HA -0.01 0.10 0.46 -0.75 4.62 4.42 1n0zA20 TRP 15 HB2 -0.00 0.02 0.06 -0.04 3.23 3.26 1n0zA20 TRP 15 HB3 -0.02 0.21 -0.19 -0.04 3.23 3.20 1n0zA20 TRP 15 HD1 -0.03 0.10 -0.12 -0.04 7.22 7.13 1n0zA20 TRP 15 HE1 0.02 0.18 -0.08 -0.04 10.20 10.27 1n0zA20 TRP 15 HE3 0.01 0.40 -0.25 -0.04 7.59 7.71 1n0zA20 TRP 15 HZ2 0.03 0.01 -0.58 -0.04 7.44 6.86 1n0zA20 TRP 15 HZ3 0.01 -0.13 -0.10 -0.04 7.13 6.87 1n0zA20 TRP 15 HH2 0.02 -0.01 -0.27 -0.04 7.19 6.89 1n0zA20 ILE 16 H 0.18 0.20 0.10 -0.55 8.25 8.18 1n0zA20 ILE 16 HA -0.27 0.44 0.89 -0.75 4.18 4.49 1n0zA20 ILE 16 HB -0.02 -0.18 -0.08 -0.04 1.89 1.57 1n0zA20 ILE 16 HG12 0.05 0.06 -0.01 -0.04 1.49 1.55 1n0zA20 ILE 16 HG23 -0.03 0.03 -0.20 -0.04 0.93 0.69 1n0zA20 ILE 16 HD13 0.05 0.06 -0.10 -0.04 0.88 0.84 1n0zA20 ILE 16 HG13 0.12 -0.04 0.05 -0.04 1.21 1.29 1n0zA20 CYS 17 H -0.16 0.09 0.10 -0.55 8.50 7.98 1n0zA20 CYS 17 HA 0.14 0.10 0.36 -0.75 4.58 4.43 1n0zA20 CYS 17 HB2 -0.06 -0.23 0.28 -0.04 2.97 2.93 1n0zA20 CYS 17 HB3 0.03 0.09 0.07 -0.04 2.97 3.12 1n0zA20 PRO 18 HA 0.17 0.15 0.27 -0.51 4.44 4.52 1n0zA20 PRO 18 HB2 0.09 0.02 0.01 -0.04 2.28 2.36 1n0zA20 PRO 18 HB3 0.07 0.04 0.06 -0.04 2.02 2.15 1n0zA20 PRO 18 HG2 0.14 0.15 0.11 -0.04 2.03 2.40 1n0zA20 PRO 18 HG3 0.20 -0.03 0.16 -0.04 2.03 2.32 1n0zA20 PRO 18 HD2 0.20 0.03 0.17 -0.04 3.68 4.03 1n0zA20 PRO 18 HD3 0.60 0.13 0.17 -0.04 3.65 4.51 1n0zA20 ASP 19 H 0.09 0.04 -0.27 -0.55 8.40 7.71 1n0zA20 ASP 19 HA 0.04 0.25 0.93 -0.75 4.63 5.10 1n0zA20 ASP 19 HB2 0.04 0.10 0.00 -0.04 2.71 2.81 1n0zA20 ASP 19 HB3 0.04 -0.06 0.12 -0.04 2.70 2.76 1n0zA20 LYS 20 H 0.03 0.27 0.03 -0.55 8.42 8.19 1n0zA20 LYS 20 HA 0.02 -0.01 0.19 -0.75 4.32 3.76 1n0zA20 LYS 20 HB2 0.01 0.06 0.14 -0.04 1.87 2.04 1n0zA20 LYS 20 HB3 0.03 0.09 0.02 -0.04 1.79 1.88 1n0zA20 LYS 20 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 1n0zA20 LYS 20 HG3 0.02 -0.09 0.04 -0.04 1.46 1.39 1n0zA20 LYS 20 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1n0zA20 LYS 20 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 1n0zA20 LYS 20 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1n0zA20 LYS 20 HE3 0.02 0.03 0.00 -0.04 2.99 2.99 1n0zA20 LYS 21 H 0.02 0.18 -0.82 -0.55 8.42 7.24 1n0zA20 LYS 21 HA 0.01 0.22 0.77 -0.75 4.32 4.57 1n0zA20 LYS 21 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.79 1n0zA20 LYS 21 HB3 0.01 0.03 0.05 -0.04 1.79 1.85 1n0zA20 LYS 21 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 1n0zA20 LYS 21 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.36 1n0zA20 LYS 21 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1n0zA20 LYS 21 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 1n0zA20 LYS 21 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1n0zA20 LYS 21 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1n0zA20 CYS 22 H 0.01 0.21 0.08 -0.55 8.50 8.25 1n0zA20 CYS 22 HA -0.01 0.26 0.81 -0.75 4.58 4.89 1n0zA20 CYS 22 HB2 -0.00 0.08 0.08 -0.04 2.97 3.09 1n0zA20 CYS 22 HB3 0.00 -0.00 0.28 -0.04 2.97 3.21 1n0zA20 GLY 23 H -0.01 0.12 0.16 -0.55 8.43 8.15 1n0zA20 GLY 23 HA2 -0.02 0.08 0.27 -0.51 4.01 3.83 1n0zA20 GLY 23 HA3 -0.01 0.22 0.42 -0.51 4.01 4.13 1n0zA20 ASN 24 H -0.08 -0.10 -0.07 -0.55 8.53 7.74 1n0zA20 ASN 24 HA -0.08 0.17 0.46 -0.75 4.76 4.55 1n0zA20 ASN 24 HB2 -0.08 0.05 0.06 -0.04 2.88 2.87 1n0zA20 ASN 24 HB3 -0.17 -0.15 0.14 -0.04 2.79 2.56 1n0zA20 ASN 24 HD21 -0.24 -0.11 -0.24 -0.04 7.03 6.40 1n0zA20 ASN 24 HD22 -0.12 0.12 -0.19 -0.04 7.74 7.52 1n0zA20 VAL 25 H -0.08 0.16 0.18 -0.55 8.24 7.95 1n0zA20 VAL 25 HA -0.15 0.16 0.58 -0.75 4.13 3.96 1n0zA20 VAL 25 HB 0.02 0.03 0.04 -0.04 2.12 2.17 1n0zA20 VAL 25 HG13 0.00 0.04 0.02 -0.04 0.97 0.98 1n0zA20 VAL 25 HG23 -0.00 -0.00 0.16 -0.04 0.95 1.06 1n0zA20 ASN 26 H -0.48 0.73 0.38 -0.55 8.53 8.62 1n0zA20 ASN 26 HA -0.18 -0.00 0.57 -0.75 4.76 4.40 1n0zA20 ASN 26 HB2 -1.52 0.28 0.10 -0.04 2.88 1.70 1n0zA20 ASN 26 HB3 -0.37 -0.08 -0.05 -0.04 2.79 2.26 1n0zA20 ASN 26 HD21 -1.52 0.24 -0.09 -0.04 7.03 5.61 1n0zA20 ASN 26 HD22 -0.55 -0.32 0.02 -0.04 7.74 6.85 1n0zA20 PHE 27 H 0.12 0.08 0.15 -0.55 8.34 8.13 1n0zA20 PHE 27 HA 0.03 0.10 0.31 -0.75 4.62 4.30 1n0zA20 PHE 27 HB2 0.02 0.08 0.15 -0.04 3.15 3.35 1n0zA20 PHE 27 HB3 0.04 -0.14 0.18 -0.04 3.06 3.10 1n0zA20 PHE 27 HD2 0.06 -0.02 -0.00 -0.04 7.28 7.27 1n0zA20 PHE 27 HE2 0.05 0.04 -0.03 -0.04 7.38 7.39 1n0zA20 PHE 27 HZ 0.04 0.04 -0.03 -0.04 7.32 7.32 1n0zA20 ALA 28 H 0.10 -0.15 -0.08 -0.55 8.40 7.73 1n0zA20 ALA 28 HA 0.03 0.20 0.32 -0.75 4.34 4.13 1n0zA20 ALA 28 HB3 -0.54 0.04 -0.12 -0.04 1.41 0.75 1n0zA20 ARG 29 H -0.16 0.11 0.06 -0.55 8.46 7.92 1n0zA20 ARG 29 HA 0.09 0.29 0.62 -0.75 4.34 4.58 1n0zA20 ARG 29 HB2 0.26 -0.05 0.08 -0.04 1.90 2.15 1n0zA20 ARG 29 HB3 0.16 0.01 0.13 -0.04 1.80 2.06 1n0zA20 ARG 29 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 1n0zA20 ARG 29 HG3 0.08 -0.00 0.02 -0.04 1.67 1.73 1n0zA20 ARG 29 HD2 0.04 -0.01 0.06 -0.04 3.22 3.27 1n0zA20 ARG 29 HD3 0.01 0.12 -0.04 -0.04 3.22 3.27 1n0zA20 ARG 30 H 0.35 -0.21 -0.49 -0.55 8.46 7.55 1n0zA20 ARG 30 HA 0.24 0.05 0.59 -0.75 4.34 4.47 1n0zA20 ARG 30 HB2 0.29 -0.19 0.02 -0.04 1.90 1.98 1n0zA20 ARG 30 HB3 0.29 0.16 -0.09 -0.04 1.80 2.12 1n0zA20 ARG 30 HG2 0.18 0.05 0.05 -0.04 1.67 1.91 1n0zA20 ARG 30 HG3 0.20 -0.14 0.08 -0.04 1.67 1.76 1n0zA20 ARG 30 HD2 0.04 -0.18 0.03 -0.04 3.22 3.07 1n0zA20 ARG 30 HD3 0.13 0.44 0.02 -0.04 3.22 3.77 1n0zA20 THR 31 H 0.18 0.14 0.21 -0.55 8.28 8.26 1n0zA20 THR 31 HA 0.06 0.19 0.51 -0.75 4.39 4.39 1n0zA20 THR 31 HB 0.05 -0.02 0.00 -0.04 4.32 4.31 1n0zA20 THR 31 HG23 -0.01 0.03 0.03 -0.04 1.22 1.24 1n0zA20 SER 32 H 0.23 0.03 -0.11 -0.55 8.46 8.07 1n0zA20 SER 32 HA 0.28 0.34 0.79 -0.75 4.49 5.14 1n0zA20 SER 32 HB2 0.10 0.04 -0.19 -0.04 3.95 3.86 1n0zA20 SER 32 HB3 0.11 0.24 -0.29 -0.04 3.93 3.95 1n0zA20 CYS 33 H 0.21 0.67 0.06 -0.55 8.50 8.90 1n0zA20 CYS 33 HA -0.14 0.10 0.40 -0.75 4.58 4.19 1n0zA20 CYS 33 HB2 0.02 0.21 0.19 -0.04 2.97 3.35 1n0zA20 CYS 33 HB3 0.04 -0.52 0.28 -0.04 2.97 2.73 1n0zA20 ASP 34 H -0.10 0.15 0.15 -0.55 8.40 8.05 1n0zA20 ASP 34 HA -0.00 0.20 0.51 -0.75 4.63 4.59 1n0zA20 ASP 34 HB2 -0.05 -0.05 0.13 -0.04 2.71 2.70 1n0zA20 ASP 34 HB3 -0.05 0.03 -0.04 -0.04 2.70 2.60 1n0zA20 ARG 35 H -0.05 -0.16 -0.21 -0.55 8.46 7.49 1n0zA20 ARG 35 HA -0.02 0.25 0.64 -0.75 4.34 4.45 1n0zA20 ARG 35 HB2 -0.05 -0.16 0.11 -0.04 1.90 1.76 1n0zA20 ARG 35 HB3 -0.02 0.06 -0.04 -0.04 1.80 1.75 1n0zA20 ARG 35 HG2 -0.03 0.10 0.01 -0.04 1.67 1.71 1n0zA20 ARG 35 HG3 -0.04 -0.03 -0.03 -0.04 1.67 1.52 1n0zA20 ARG 35 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 1n0zA20 ARG 35 HD3 -0.02 0.05 -0.01 -0.04 3.22 3.19 1n0zA20 CYS 36 H -0.01 -0.16 -0.02 -0.55 8.50 7.76 1n0zA20 CYS 36 HA 0.01 0.23 0.57 -0.75 4.58 4.64 1n0zA20 CYS 36 HB2 0.03 -0.24 0.25 -0.04 2.97 2.97 1n0zA20 CYS 36 HB3 0.03 0.10 0.06 -0.04 2.97 3.12 1n0zA20 GLY 37 H 0.04 -0.12 0.07 -0.55 8.43 7.87 1n0zA20 GLY 37 HA2 0.05 0.19 0.25 -0.51 4.01 3.99 1n0zA20 GLY 37 HA3 0.04 0.26 0.80 -0.51 4.01 4.59 1n0zA20 ARG 38 H 0.07 -0.10 0.03 -0.55 8.46 7.90 1n0zA20 ARG 38 HA 0.07 0.13 0.52 -0.75 4.34 4.31 1n0zA20 ARG 38 HB2 0.09 -0.16 0.17 -0.04 1.90 1.96 1n0zA20 ARG 38 HB3 0.11 0.14 -0.00 -0.04 1.80 2.01 1n0zA20 ARG 38 HG2 0.05 0.05 0.05 -0.04 1.67 1.79 1n0zA20 ARG 38 HG3 0.05 0.06 0.04 -0.04 1.67 1.77 1n0zA20 ARG 38 HD2 0.03 0.08 -0.02 -0.04 3.22 3.27 1n0zA20 ARG 38 HD3 0.05 -0.13 0.04 -0.04 3.22 3.13 1n0zA20 GLU 39 H 0.07 0.10 0.20 -0.55 8.60 8.42 1n0zA20 GLU 39 HA 0.12 0.27 0.72 -0.75 4.29 4.63 1n0zA20 GLU 39 HB2 0.02 -0.05 0.07 -0.04 2.09 2.08 1n0zA20 GLU 39 HB3 -0.00 0.11 0.04 -0.04 1.99 2.09 1n0zA20 GLU 39 HG2 0.05 -0.01 0.04 -0.04 2.34 2.37 1n0zA20 GLU 39 HG3 0.02 -0.01 0.02 -0.04 2.34 2.34 1n0zA20 LYS 40 H -0.08 0.76 0.31 -0.55 8.42 8.85 1n0zA20 LYS 40 HA -0.46 -0.09 0.46 -0.75 4.32 3.47 1n0zA20 LYS 40 HB2 -1.05 0.09 0.15 -0.04 1.87 1.02 1n0zA20 LYS 40 HB3 -0.47 0.01 0.22 -0.04 1.79 1.51 1n0zA20 LYS 40 HG2 -0.67 -0.17 -0.02 -0.04 1.46 0.56 1n0zA20 LYS 40 HG3 -2.23 -0.00 0.00 -0.04 1.46 -0.81 1n0zA20 LYS 40 HD2 -0.69 -0.01 0.01 -0.04 1.69 0.96 1n0zA20 LYS 40 HD3 -0.41 0.06 0.00 -0.04 1.68 1.30 1n0zA20 LYS 40 HE2 -0.49 -0.08 0.02 -0.04 2.99 2.39 1n0zA20 LYS 40 HE3 -0.52 0.02 -0.01 -0.04 2.99 2.44 1n0zA20 THR 41 H -0.06 0.11 0.33 -0.55 8.28 8.12 1n0zA20 THR 41 HA -0.07 0.19 0.62 -0.75 4.39 4.38 1n0zA20 THR 41 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 1n0zA20 THR 41 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 1n0zA20 THR 42 H -0.16 0.00 -0.21 -0.55 8.28 7.36 1n0zA20 THR 42 HA -0.04 0.05 0.63 -0.75 4.39 4.28 1n0zA20 THR 42 HB -0.07 0.07 0.04 -0.04 4.32 4.33 1n0zA20 THR 42 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1n0zA20 GLY 43 H -0.04 0.10 0.11 -0.55 8.43 8.05 1n0zA20 GLY 43 HA2 -0.04 -0.01 0.40 -0.51 4.01 3.85 1n0zA20 GLY 43 HA3 -0.07 0.17 0.66 -0.51 4.01 4.26 1n0zA20 PRO 44 HA -0.04 0.15 0.49 -0.51 4.44 4.53 1n0zA20 PRO 44 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 1n0zA20 PRO 44 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 1n0zA20 PRO 44 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.96 1n0zA20 PRO 44 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1n0zA20 PRO 44 HD2 -0.03 0.11 0.18 -0.04 3.68 3.91 1n0zA20 PRO 44 HD3 -0.03 0.06 0.21 -0.04 3.65 3.85 1n0zA20 ILE 45 H -0.03 0.16 0.05 -0.55 8.25 7.88 1n0zA20 ILE 45 HA -0.03 0.29 0.73 -0.75 4.18 4.41 1n0zA20 ILE 45 HB -0.02 -0.01 0.07 -0.04 1.89 1.88 1n0zA20 ILE 45 HG12 -0.04 0.12 -0.14 -0.04 1.49 1.39 1n0zA20 ILE 45 HG23 -0.03 0.02 -0.00 -0.04 0.93 0.88 1n0zA20 ILE 45 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81 1n0zA20 ILE 45 HG13 -0.03 -0.08 0.06 -0.04 1.21 1.11