============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 13 1.000 7.392 4.577 5.560 -99.200 -91.000 TYR 31 0.840 -0.476 -0.924 5.513 -99.200 -91.000 HIS 44 0.900 -9.037 1.215 -0.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ro3A16 GLU 1 HA -0.00 0.08 -0.07 -0.75 4.29 3.54 1ro3A16 GLU 1 HB3 -0.02 -0.01 -0.58 -0.04 1.99 1.34 1ro3A16 GLU 1 HG3 -0.00 -0.22 -0.49 -0.04 2.34 1.58 1ro3A16 GLU 1 HB2 -0.01 0.02 -0.14 -0.04 2.09 1.92 1ro3A16 GLU 1 HG2 -0.01 -0.16 -0.04 -0.04 2.34 2.09 1ro3A16 CYS 2 H 0.01 0.02 -0.03 -0.55 8.50 7.94 1ro3A16 CYS 2 HA 0.00 0.13 0.36 -0.75 4.58 4.31 1ro3A16 CYS 2 HB3 0.00 -0.02 0.08 -0.04 2.97 3.00 1ro3A16 CYS 2 HB2 0.01 -0.02 0.29 -0.04 2.97 3.20 1ro3A16 GLU 3 H -0.00 -0.16 -0.18 -0.55 8.60 7.72 1ro3A16 GLU 3 HA -0.00 0.28 0.95 -0.75 4.29 4.76 1ro3A16 GLU 3 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 1ro3A16 GLU 3 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 1ro3A16 GLU 3 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.04 1ro3A16 GLU 3 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 1ro3A16 SER 4 H -0.01 -0.24 -0.05 -0.55 8.46 7.62 1ro3A16 SER 4 HA -0.01 0.18 0.25 -0.75 4.49 4.14 1ro3A16 SER 4 HB3 -0.01 -0.14 -0.33 -0.04 3.93 3.40 1ro3A16 SER 4 HB2 -0.01 0.24 0.41 -0.04 3.95 4.54 1ro3A16 GLY 5 H -0.01 -0.06 0.07 -0.55 8.43 7.88 1ro3A16 GLY 5 HA2 -0.03 0.15 0.34 -0.51 4.01 3.96 1ro3A16 GLY 5 HA3 -0.02 0.01 0.30 -0.51 4.01 3.80 1ro3A16 PRO 6 HA -0.05 0.10 -0.04 -0.51 4.44 3.94 1ro3A16 PRO 6 HB3 -0.12 0.14 0.03 -0.04 2.02 2.03 1ro3A16 PRO 6 HG3 -0.08 -0.01 -0.15 -0.04 2.03 1.75 1ro3A16 PRO 6 HD3 -0.05 0.42 -0.02 -0.04 3.65 3.97 1ro3A16 PRO 6 HB2 -0.17 -0.20 0.12 -0.04 2.28 1.99 1ro3A16 PRO 6 HG2 -0.09 0.07 -0.01 -0.04 2.03 1.97 1ro3A16 PRO 6 HD2 -0.06 0.10 0.09 -0.04 3.68 3.78 1ro3A16 CYS 7 H -0.06 0.21 0.07 -0.55 8.50 8.16 1ro3A16 CYS 7 HA 0.09 -0.33 0.50 -0.75 4.58 4.07 1ro3A16 CYS 7 HB3 -0.30 -0.08 0.14 -0.04 2.97 2.69 1ro3A16 CYS 7 HB2 -0.07 0.31 0.53 -0.04 2.97 3.70 1ro3A16 CYS 8 H 0.06 0.25 -0.55 -0.55 8.50 7.71 1ro3A16 CYS 8 HA 0.14 0.15 -0.49 -0.75 4.58 3.63 1ro3A16 CYS 8 HB3 0.05 0.20 -0.29 -0.04 2.97 2.89 1ro3A16 CYS 8 HB2 0.06 -0.15 -0.89 -0.04 2.97 1.95 1ro3A16 ARG 9 H 0.03 0.57 0.22 -0.55 8.46 8.73 1ro3A16 ARG 9 HA 0.03 0.17 0.71 -0.75 4.34 4.49 1ro3A16 ARG 9 HB3 0.00 -0.03 0.13 -0.04 1.80 1.86 1ro3A16 ARG 9 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 1ro3A16 ARG 9 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.12 1ro3A16 ARG 9 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 1ro3A16 ARG 9 HG2 -0.00 0.03 -0.25 -0.04 1.67 1.42 1ro3A16 ARG 9 HD2 0.01 -0.36 0.15 -0.04 3.22 2.98 1ro3A16 ASN 10 H 0.02 -0.36 -0.10 -0.55 8.53 7.54 1ro3A16 ASN 10 HA 0.01 0.20 0.34 -0.75 4.76 4.55 1ro3A16 ASN 10 HB3 0.00 0.25 -0.08 -0.04 2.79 2.93 1ro3A16 ASN 10 HD21 -0.00 0.11 -0.15 -0.04 7.03 6.95 1ro3A16 ASN 10 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 1ro3A16 ASN 10 HB2 0.00 0.04 0.09 -0.04 2.88 2.97 1ro3A16 CYS 11 H 0.02 -0.27 0.21 -0.55 8.50 7.91 1ro3A16 CYS 11 HA 0.01 -0.14 0.46 -0.75 4.58 4.16 1ro3A16 CYS 11 HB3 0.01 0.01 0.01 -0.04 2.97 2.96 1ro3A16 CYS 11 HB2 0.01 -0.01 -0.28 -0.04 2.97 2.65 1ro3A16 LYS 12 H 0.02 0.03 0.24 -0.55 8.42 8.16 1ro3A16 LYS 12 HA 0.06 0.23 1.02 -0.75 4.32 4.87 1ro3A16 LYS 12 HB3 0.02 -0.00 -0.04 -0.04 1.79 1.72 1ro3A16 LYS 12 HG3 -0.01 0.32 -0.26 -0.04 1.46 1.48 1ro3A16 LYS 12 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.63 1ro3A16 LYS 12 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1ro3A16 LYS 12 HB2 0.04 0.07 0.10 -0.04 1.87 2.04 1ro3A16 LYS 12 HG2 -0.00 -0.15 0.06 -0.04 1.46 1.33 1ro3A16 LYS 12 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1ro3A16 LYS 12 HE2 -0.03 0.08 0.01 -0.04 2.99 3.01 1ro3A16 PHE 13 H 0.20 0.18 0.08 -0.55 8.34 8.24 1ro3A16 PHE 13 HA 0.00 0.00 -0.49 -0.75 4.62 3.39 1ro3A16 PHE 13 HB3 0.01 0.03 0.06 -0.04 3.06 3.12 1ro3A16 PHE 13 HD2 0.02 0.11 -0.01 -0.04 7.28 7.35 1ro3A16 PHE 13 HE2 0.04 -0.10 0.02 -0.04 7.38 7.30 1ro3A16 PHE 13 HZ 0.03 -0.04 0.04 -0.04 7.32 7.32 1ro3A16 PHE 13 HB2 0.00 0.01 -0.03 -0.04 3.15 3.10 1ro3A16 LEU 14 H 0.12 0.50 0.27 -0.55 8.37 8.72 1ro3A16 LEU 14 HA -0.29 0.21 0.89 -0.75 4.35 4.40 1ro3A16 LEU 14 HB3 -0.02 -0.12 0.22 -0.04 1.64 1.68 1ro3A16 LEU 14 HG -0.03 -0.00 0.05 -0.04 1.64 1.62 1ro3A16 LEU 14 HD13 -0.09 0.02 -0.19 -0.04 0.93 0.62 1ro3A16 LEU 14 HD23 -0.07 0.01 0.04 -0.04 0.89 0.83 1ro3A16 LEU 14 HB2 -0.04 -0.05 0.15 -0.04 1.64 1.66 1ro3A16 LYS 15 H -0.04 0.06 0.01 -0.55 8.42 7.89 1ro3A16 LYS 15 HA -0.18 -0.02 0.39 -0.75 4.32 3.75 1ro3A16 LYS 15 HB3 -0.14 -0.05 -0.32 -0.04 1.79 1.24 1ro3A16 LYS 15 HG3 0.06 -0.02 -0.11 -0.04 1.46 1.36 1ro3A16 LYS 15 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1ro3A16 LYS 15 HE3 0.02 0.07 -0.03 -0.04 2.99 3.00 1ro3A16 LYS 15 HB2 -0.21 0.14 0.29 -0.04 1.87 2.06 1ro3A16 LYS 15 HG2 0.02 0.07 -0.10 -0.04 1.46 1.41 1ro3A16 LYS 15 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1ro3A16 LYS 15 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1ro3A16 GLU 16 H 0.67 0.12 0.13 -0.55 8.60 8.97 1ro3A16 GLU 16 HA 0.36 -0.16 0.45 -0.75 4.29 4.19 1ro3A16 GLU 16 HB3 0.08 0.07 0.01 -0.04 1.99 2.12 1ro3A16 GLU 16 HG3 0.12 -0.04 0.14 -0.04 2.34 2.52 1ro3A16 GLU 16 HB2 0.16 0.04 0.10 -0.04 2.09 2.36 1ro3A16 GLU 16 HG2 0.26 -0.01 0.13 -0.04 2.34 2.68 1ro3A16 GLY 17 H 0.09 -0.05 0.24 -0.55 8.43 8.16 1ro3A16 GLY 17 HA2 -0.10 -0.01 0.35 -0.51 4.01 3.73 1ro3A16 GLY 17 HA3 -0.01 0.27 0.79 -0.51 4.01 4.56 1ro3A16 THR 18 H 0.20 -0.11 -0.06 -0.55 8.28 7.77 1ro3A16 THR 18 HA 0.07 0.26 0.48 -0.75 4.39 4.45 1ro3A16 THR 18 HB 0.12 -0.35 -0.93 -0.04 4.32 3.12 1ro3A16 THR 18 HG23 0.03 0.03 0.07 -0.04 1.22 1.31 1ro3A16 ILE 19 H 0.18 -0.10 -0.32 -0.55 8.25 7.46 1ro3A16 ILE 19 HA 0.21 -0.37 0.53 -0.75 4.18 3.79 1ro3A16 ILE 19 HB 0.19 -0.13 0.04 -0.04 1.89 1.95 1ro3A16 ILE 19 HG13 0.26 -0.22 0.11 -0.04 1.21 1.32 1ro3A16 ILE 19 HG23 0.10 0.05 -0.45 -0.04 0.93 0.59 1ro3A16 ILE 19 HD13 0.32 -0.05 -0.03 -0.04 0.88 1.08 1ro3A16 ILE 19 HG12 -0.03 -0.14 -0.60 -0.04 1.49 0.67 1ro3A16 CYS 20 H 0.07 -0.59 -0.97 -0.55 8.50 6.46 1ro3A16 CYS 20 HA 0.02 -0.12 0.56 -0.75 4.58 4.29 1ro3A16 CYS 20 HB3 -0.03 -0.44 0.17 -0.04 2.97 2.63 1ro3A16 CYS 20 HB2 0.00 2.22 0.86 -0.04 2.97 6.02 1ro3A16 LYS 21 H -0.16 -0.02 -0.03 -0.55 8.42 7.66 1ro3A16 LYS 21 HA -0.05 0.21 0.75 -0.75 4.32 4.48 1ro3A16 LYS 21 HB3 -0.05 0.03 0.02 -0.04 1.79 1.74 1ro3A16 LYS 21 HG3 -0.02 0.36 -0.45 -0.04 1.46 1.31 1ro3A16 LYS 21 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.52 1ro3A16 LYS 21 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1ro3A16 LYS 21 HB2 -0.07 -0.07 0.08 -0.04 1.87 1.78 1ro3A16 LYS 21 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.43 1ro3A16 LYS 21 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.48 1ro3A16 LYS 21 HE2 -0.01 0.09 -0.05 -0.04 2.99 2.99 1ro3A16 ARG 22 H -0.04 -0.26 0.09 -0.55 8.46 7.70 1ro3A16 ARG 22 HA -1.76 -0.08 0.17 -0.75 4.34 1.92 1ro3A16 ARG 22 HB3 0.15 0.35 -0.23 -0.04 1.80 2.03 1ro3A16 ARG 22 HG3 0.19 -0.02 -0.77 -0.04 1.67 1.03 1ro3A16 ARG 22 HD3 0.50 -0.19 -0.46 -0.04 3.22 3.03 1ro3A16 ARG 22 HB2 0.52 0.01 -0.09 -0.04 1.90 2.30 1ro3A16 ARG 22 HG2 0.12 0.13 -0.07 -0.04 1.67 1.80 1ro3A16 ARG 22 HD2 0.06 0.05 -0.19 -0.04 3.22 3.09 1ro3A16 ALA 23 H -0.34 -0.01 0.30 -0.55 8.40 7.80 1ro3A16 ALA 23 HA 0.01 0.21 0.49 -0.75 4.34 4.29 1ro3A16 ALA 23 HB3 -0.00 -0.02 0.22 -0.04 1.41 1.56 1ro3A16 ARG 24 H 0.19 -1.04 0.30 -0.55 8.46 7.35 1ro3A16 ARG 24 HA 0.06 0.12 0.37 -0.75 4.34 4.14 1ro3A16 ARG 24 HB3 0.13 -0.25 0.12 -0.04 1.80 1.77 1ro3A16 ARG 24 HG3 0.00 0.11 -0.56 -0.04 1.67 1.18 1ro3A16 ARG 24 HD3 -0.04 0.08 -0.07 -0.04 3.22 3.14 1ro3A16 ARG 24 HB2 0.04 0.15 0.04 -0.04 1.90 2.08 1ro3A16 ARG 24 HG2 0.01 -0.18 -0.25 -0.04 1.67 1.20 1ro3A16 ARG 24 HD2 -0.10 0.02 -0.12 -0.04 3.22 2.98 1ro3A16 GLY 25 H 0.16 -0.25 -1.51 -0.55 8.43 6.28 1ro3A16 GLY 25 HA2 0.03 0.16 0.84 -0.51 4.01 4.53 1ro3A16 GLY 25 HA3 0.04 -0.13 0.24 -0.51 4.01 3.65 1ro3A16 ASP 26 H 0.06 0.06 0.04 -0.55 8.40 8.01 1ro3A16 ASP 26 HA 0.04 0.20 1.08 -0.75 4.63 5.19 1ro3A16 ASP 26 HB3 0.03 0.11 0.09 -0.04 2.70 2.89 1ro3A16 ASP 26 HB2 0.03 -0.10 0.13 -0.04 2.71 2.72 1ro3A16 ASP 27 H 0.03 0.15 0.01 -0.55 8.40 8.04 1ro3A16 ASP 27 HA -0.01 -0.12 0.03 -0.75 4.63 3.78 1ro3A16 ASP 27 HB3 -0.01 0.08 -0.13 -0.04 2.70 2.60 1ro3A16 ASP 27 HB2 -0.03 -0.18 0.03 -0.04 2.71 2.49 1ro3A16 MET 28 H 0.02 -0.47 0.08 -0.55 8.47 7.55 1ro3A16 MET 28 HA 0.04 0.23 0.99 -0.75 4.52 5.02 1ro3A16 MET 28 HB3 0.05 0.05 0.12 -0.04 2.03 2.21 1ro3A16 MET 28 HG3 0.10 -0.03 -0.04 -0.04 2.56 2.55 1ro3A16 MET 28 HE3 0.02 -0.00 0.01 -0.04 2.10 2.09 1ro3A16 MET 28 HB2 0.09 -0.00 0.08 -0.04 2.15 2.27 1ro3A16 MET 28 HG2 0.16 -0.13 -0.07 -0.04 2.63 2.55 1ro3A16 ASP 29 H 0.05 0.72 0.38 -0.55 8.40 9.00 1ro3A16 ASP 29 HA 0.02 0.09 1.06 -0.75 4.63 5.05 1ro3A16 ASP 29 HB3 0.03 -0.12 0.25 -0.04 2.70 2.81 1ro3A16 ASP 29 HB2 0.05 -0.16 0.37 -0.04 2.71 2.93 1ro3A16 ASP 30 H 0.06 -0.01 -0.00 -0.55 8.40 7.90 1ro3A16 ASP 30 HA 0.08 -0.11 -0.43 -0.75 4.63 3.42 1ro3A16 ASP 30 HB3 0.02 0.29 0.02 -0.04 2.70 2.99 1ro3A16 ASP 30 HB2 0.02 -0.39 -0.11 -0.04 2.71 2.20 1ro3A16 TYR 31 H 0.23 0.08 -0.47 -0.55 8.29 7.58 1ro3A16 TYR 31 HA 0.10 0.21 0.88 -0.75 4.56 4.99 1ro3A16 TYR 31 HB3 0.06 -0.27 0.05 -0.04 2.98 2.77 1ro3A16 TYR 31 HD2 0.05 -0.31 0.16 -0.04 7.15 7.01 1ro3A16 TYR 31 HE2 0.02 -0.08 0.08 -0.04 6.85 6.83 1ro3A16 TYR 31 HB2 0.08 -0.34 0.19 -0.04 3.06 2.96 1ro3A16 CYS 32 H -0.00 0.10 0.21 -0.55 8.50 8.26 1ro3A16 CYS 32 HA -0.24 -0.01 0.54 -0.75 4.58 4.12 1ro3A16 CYS 32 HB3 -0.10 0.39 -0.83 -0.04 2.97 2.40 1ro3A16 CYS 32 HB2 -0.17 0.03 -0.21 -0.04 2.97 2.58 1ro3A16 ASN 33 H -0.29 0.23 0.40 -0.55 8.53 8.32 1ro3A16 ASN 33 HA -0.50 0.28 0.95 -0.75 4.76 4.73 1ro3A16 ASN 33 HB3 -0.19 -0.03 0.22 -0.04 2.79 2.75 1ro3A16 ASN 33 HD21 -0.04 -0.41 0.07 -0.04 7.03 6.62 1ro3A16 ASN 33 HD22 -0.05 0.09 0.02 -0.04 7.74 7.76 1ro3A16 ASN 33 HB2 -0.07 0.20 0.22 -0.04 2.88 3.19 1ro3A16 GLY 34 H -0.18 -0.03 -0.26 -0.55 8.43 7.42 1ro3A16 GLY 34 HA2 -0.07 0.01 0.26 -0.51 4.01 3.70 1ro3A16 GLY 34 HA3 -0.04 0.13 0.39 -0.51 4.01 3.98 1ro3A16 LYS 35 H -0.09 -0.28 -0.23 -0.55 8.42 7.27 1ro3A16 LYS 35 HA -0.03 0.19 0.72 -0.75 4.32 4.44 1ro3A16 LYS 35 HB3 -0.04 0.10 -0.21 -0.04 1.79 1.59 1ro3A16 LYS 35 HG3 -0.03 0.04 -0.34 -0.04 1.46 1.10 1ro3A16 LYS 35 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 1ro3A16 LYS 35 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1ro3A16 LYS 35 HB2 -0.03 0.06 0.05 -0.04 1.87 1.92 1ro3A16 LYS 35 HG2 -0.04 -0.16 -0.10 -0.04 1.46 1.12 1ro3A16 LYS 35 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1ro3A16 LYS 35 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 1ro3A16 THR 36 H -0.08 -0.03 0.21 -0.55 8.28 7.84 1ro3A16 THR 36 HA -0.04 0.55 0.48 -0.75 4.39 4.62 1ro3A16 THR 36 HB -0.04 -0.12 -0.11 -0.04 4.32 4.01 1ro3A16 THR 36 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 1ro3A16 CYS 37 H -0.03 0.54 -0.19 -0.55 8.50 8.28 1ro3A16 CYS 37 HA -0.05 -0.05 0.84 -0.75 4.58 4.57 1ro3A16 CYS 37 HB3 -0.01 0.14 0.11 -0.04 2.97 3.17 1ro3A16 CYS 37 HB2 0.02 0.02 0.03 -0.04 2.97 3.00 1ro3A16 ASP 38 H -0.03 0.11 -0.43 -0.55 8.40 7.50 1ro3A16 ASP 38 HA -0.00 0.26 0.63 -0.75 4.63 4.76 1ro3A16 ASP 38 HB3 -0.01 0.15 -0.27 -0.04 2.70 2.53 1ro3A16 ASP 38 HB2 -0.01 0.05 0.01 -0.04 2.71 2.72 1ro3A16 CYS 39 H 0.01 0.18 -0.15 -0.55 8.50 7.99 1ro3A16 CYS 39 HA 0.02 0.19 0.40 -0.75 4.58 4.44 1ro3A16 CYS 39 HB3 -0.00 0.10 -0.34 -0.04 2.97 2.68 1ro3A16 CYS 39 HB2 -0.01 0.05 0.19 -0.04 2.97 3.16 1ro3A16 PRO 40 HA -0.01 -0.24 0.53 -0.51 4.44 4.21 1ro3A16 PRO 40 HB3 -0.10 0.03 0.15 -0.04 2.02 2.06 1ro3A16 PRO 40 HG3 -0.09 0.21 0.20 -0.04 2.03 2.30 1ro3A16 PRO 40 HD3 -0.02 -0.07 -0.21 -0.04 3.65 3.30 1ro3A16 PRO 40 HB2 -0.31 0.09 0.38 -0.04 2.28 2.41 1ro3A16 PRO 40 HG2 -0.20 -0.03 -0.43 -0.04 2.03 1.33 1ro3A16 PRO 40 HD2 -0.01 -0.03 -0.35 -0.04 3.68 3.26 1ro3A16 ARG 41 H 0.09 0.61 -0.26 -0.55 8.46 8.35 1ro3A16 ARG 41 HA 0.35 0.29 0.42 -0.75 4.34 4.65 1ro3A16 ARG 41 HB3 0.33 -0.26 0.07 -0.04 1.80 1.90 1ro3A16 ARG 41 HG3 0.03 0.17 0.06 -0.04 1.67 1.89 1ro3A16 ARG 41 HD3 -0.14 -0.45 0.09 -0.04 3.22 2.68 1ro3A16 ARG 41 HB2 1.78 0.39 -0.06 -0.04 1.90 3.97 1ro3A16 ARG 41 HG2 0.10 0.04 0.09 -0.04 1.67 1.86 1ro3A16 ARG 41 HD2 -2.30 0.21 0.08 -0.04 3.22 1.16 1ro3A16 ASN 42 H 0.08 0.06 0.15 -0.55 8.53 8.27 1ro3A16 ASN 42 HA -0.34 0.28 0.80 -0.75 4.76 4.74 1ro3A16 ASN 42 HB3 -0.18 -0.55 0.11 -0.04 2.79 2.13 1ro3A16 ASN 42 HD21 -0.02 0.30 0.05 -0.04 7.03 7.32 1ro3A16 ASN 42 HD22 -0.06 0.17 0.19 -0.04 7.74 8.00 1ro3A16 ASN 42 HB2 -0.26 0.16 0.22 -0.04 2.88 2.97 1ro3A16 PRO 43 HA 0.11 0.43 0.17 -0.51 4.44 4.64 1ro3A16 PRO 43 HB3 0.09 0.08 0.06 -0.04 2.02 2.20 1ro3A16 PRO 43 HG3 0.09 0.06 -0.03 -0.04 2.03 2.11 1ro3A16 PRO 43 HD3 0.18 -0.25 -0.36 -0.04 3.65 3.18 1ro3A16 PRO 43 HB2 0.07 0.09 0.14 -0.04 2.28 2.55 1ro3A16 PRO 43 HG2 0.07 0.08 -0.08 -0.04 2.03 2.07 1ro3A16 PRO 43 HD2 0.43 0.19 -0.31 -0.04 3.68 3.95 1ro3A16 HIS 44 H 0.25 0.14 -1.17 -0.55 8.41 7.09 1ro3A16 HIS 44 HA 0.01 0.30 0.60 -0.75 4.63 4.78 1ro3A16 HIS 44 HB3 0.01 0.13 0.07 -0.04 3.20 3.36 1ro3A16 HIS 44 HD2 0.02 -0.26 -0.75 -0.04 6.97 5.93 1ro3A16 HIS 44 HE1 0.01 0.13 -0.07 -0.04 7.75 7.77 1ro3A16 HIS 44 HB2 0.01 -0.25 0.29 -0.04 3.26 3.27 1ro3A16 LYS 45 H 0.15 -1.62 0.33 -0.55 8.42 6.72 1ro3A16 LYS 45 HA 0.05 0.12 0.39 -0.75 4.32 4.11 1ro3A16 LYS 45 HB3 0.02 0.12 0.05 -0.04 1.79 1.95 1ro3A16 LYS 45 HG3 0.03 0.12 -0.29 -0.04 1.46 1.29 1ro3A16 LYS 45 HD3 0.03 0.13 0.01 -0.04 1.68 1.81 1ro3A16 LYS 45 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1ro3A16 LYS 45 HB2 0.03 -0.13 0.18 -0.04 1.87 1.91 1ro3A16 LYS 45 HG2 0.06 -0.08 -0.38 -0.04 1.46 1.03 1ro3A16 LYS 45 HD2 0.03 0.01 0.05 -0.04 1.69 1.73 1ro3A16 LYS 45 HE2 0.02 0.06 -0.03 -0.04 2.99 2.99 1ro3A16 GLY 46 H 0.02 -0.06 0.03 -0.55 8.43 7.88 1ro3A16 GLY 46 HA2 0.03 0.26 0.80 -0.51 4.01 4.58 1ro3A16 GLY 46 HA3 0.02 -0.06 0.32 -0.51 4.01 3.78 1ro3A16 PRO 47 HA -0.01 0.12 0.49 -0.51 4.44 4.54 1ro3A16 PRO 47 HB3 -0.06 0.01 0.20 -0.04 2.02 2.13 1ro3A16 PRO 47 HG3 -0.10 0.00 0.18 -0.04 2.03 2.07 1ro3A16 PRO 47 HD3 0.02 -0.77 0.10 -0.04 3.65 2.96 1ro3A16 PRO 47 HB2 -0.09 -0.35 0.41 -0.04 2.28 2.21 1ro3A16 PRO 47 HG2 -0.13 -0.42 0.03 -0.04 2.03 1.47 1ro3A16 PRO 47 HD2 0.06 0.35 -0.99 -0.04 3.68 3.06 1ro3A16 ALA 48 H -0.00 -0.06 0.01 -0.55 8.40 7.80 1ro3A16 ALA 48 HA 0.07 -0.39 0.08 -0.75 4.34 3.34 1ro3A16 ALA 48 HB3 0.05 0.06 0.12 -0.04 1.41 1.60 1ro3A16 THR 49 H 0.06 -0.29 0.10 -0.55 8.28 7.59 1ro3A16 THR 49 HA 0.01 0.38 0.73 -0.75 4.39 4.75 1ro3A16 THR 49 HB 0.00 0.29 -0.04 -0.04 4.32 4.54 1ro3A16 THR 49 HG23 -0.02 0.05 -0.22 -0.04 1.22 0.99