============================================================================= 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 7.567 3.999 6.484 -99.200 -91.000 TYR 31 0.840 -0.224 -0.493 4.541 -99.200 -91.000 HIS 44 0.900 -8.896 1.152 -0.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ro3A15 GLU 1 HA -0.02 0.11 -0.25 -0.75 4.29 3.38 1ro3A15 GLU 1 HB3 -0.06 0.13 -0.12 -0.04 1.99 1.89 1ro3A15 GLU 1 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 1ro3A15 GLU 1 HB2 -0.01 0.07 -0.13 -0.04 2.09 1.98 1ro3A15 GLU 1 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.18 1ro3A15 CYS 2 H -0.01 -0.10 0.02 -0.55 8.50 7.86 1ro3A15 CYS 2 HA 0.01 0.09 0.35 -0.75 4.58 4.27 1ro3A15 CYS 2 HB3 0.00 -0.03 -0.02 -0.04 2.97 2.88 1ro3A15 CYS 2 HB2 -0.00 0.03 -0.45 -0.04 2.97 2.51 1ro3A15 GLU 3 H -0.01 0.15 -0.09 -0.55 8.60 8.11 1ro3A15 GLU 3 HA -0.00 0.14 0.58 -0.75 4.29 4.26 1ro3A15 GLU 3 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1ro3A15 GLU 3 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 1ro3A15 GLU 3 HB2 -0.00 0.10 -0.22 -0.04 2.09 1.93 1ro3A15 GLU 3 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 1ro3A15 SER 4 H -0.01 0.02 0.07 -0.55 8.46 7.99 1ro3A15 SER 4 HA -0.01 -0.03 0.33 -0.75 4.49 4.01 1ro3A15 SER 4 HB3 -0.01 0.11 0.56 -0.04 3.93 4.55 1ro3A15 SER 4 HB2 -0.01 0.01 -0.11 -0.04 3.95 3.80 1ro3A15 GLY 5 H -0.02 -0.09 0.15 -0.55 8.43 7.93 1ro3A15 GLY 5 HA2 -0.04 0.32 0.45 -0.51 4.01 4.23 1ro3A15 GLY 5 HA3 -0.04 0.40 0.23 -0.51 4.01 4.09 1ro3A15 PRO 6 HA -0.10 0.08 -0.77 -0.51 4.44 3.13 1ro3A15 PRO 6 HB3 -0.20 0.09 0.15 -0.04 2.02 2.02 1ro3A15 PRO 6 HG3 -0.10 -0.10 -0.66 -0.04 2.03 1.14 1ro3A15 PRO 6 HD3 -0.06 0.52 -1.02 -0.04 3.65 3.05 1ro3A15 PRO 6 HB2 -0.28 -0.15 -0.01 -0.04 2.28 1.79 1ro3A15 PRO 6 HG2 -0.12 0.20 -0.18 -0.04 2.03 1.89 1ro3A15 PRO 6 HD2 -0.07 0.30 -0.12 -0.04 3.68 3.74 1ro3A15 CYS 7 H -0.11 0.02 -0.15 -0.55 8.50 7.71 1ro3A15 CYS 7 HA 0.18 -0.19 0.33 -0.75 4.58 4.14 1ro3A15 CYS 7 HB3 -0.28 0.10 0.34 -0.04 2.97 3.09 1ro3A15 CYS 7 HB2 -0.18 0.37 -0.21 -0.04 2.97 2.91 1ro3A15 CYS 8 H 0.06 -0.02 -0.19 -0.55 8.50 7.79 1ro3A15 CYS 8 HA 0.11 0.02 -0.11 -0.75 4.58 3.84 1ro3A15 CYS 8 HB3 0.04 0.29 -0.66 -0.04 2.97 2.60 1ro3A15 CYS 8 HB2 0.06 -0.05 -0.05 -0.04 2.97 2.88 1ro3A15 ARG 9 H 0.06 0.09 -0.05 -0.55 8.46 8.01 1ro3A15 ARG 9 HA 0.03 -0.09 0.17 -0.75 4.34 3.69 1ro3A15 ARG 9 HB3 0.03 0.05 0.12 -0.04 1.80 1.96 1ro3A15 ARG 9 HG3 0.01 0.05 -0.08 -0.04 1.67 1.61 1ro3A15 ARG 9 HD3 0.01 -0.03 0.07 -0.04 3.22 3.22 1ro3A15 ARG 9 HB2 0.02 0.11 -0.09 -0.04 1.90 1.90 1ro3A15 ARG 9 HG2 0.03 -0.28 -0.14 -0.04 1.67 1.24 1ro3A15 ARG 9 HD2 -0.00 0.05 -0.01 -0.04 3.22 3.22 1ro3A15 ASN 10 H 0.02 -0.37 -0.57 -0.55 8.53 7.06 1ro3A15 ASN 10 HA 0.01 0.26 1.02 -0.75 4.76 5.29 1ro3A15 ASN 10 HB3 0.01 -0.00 -0.12 -0.04 2.79 2.64 1ro3A15 ASN 10 HD21 0.01 0.03 -0.17 -0.04 7.03 6.86 1ro3A15 ASN 10 HD22 0.01 0.07 -0.28 -0.04 7.74 7.50 1ro3A15 ASN 10 HB2 0.01 0.04 0.01 -0.04 2.88 2.89 1ro3A15 CYS 11 H 0.02 -0.20 -0.07 -0.55 8.50 7.70 1ro3A15 CYS 11 HA 0.02 0.12 0.27 -0.75 4.58 4.24 1ro3A15 CYS 11 HB3 0.01 -0.07 0.01 -0.04 2.97 2.88 1ro3A15 CYS 11 HB2 0.01 0.36 0.09 -0.04 2.97 3.40 1ro3A15 LYS 12 H 0.04 -0.15 -0.12 -0.55 8.42 7.64 1ro3A15 LYS 12 HA 0.06 0.16 0.49 -0.75 4.32 4.28 1ro3A15 LYS 12 HB3 0.02 0.23 0.09 -0.04 1.79 2.08 1ro3A15 LYS 12 HG3 0.01 -0.08 0.01 -0.04 1.46 1.35 1ro3A15 LYS 12 HD3 -0.00 0.06 -0.01 -0.04 1.68 1.69 1ro3A15 LYS 12 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.84 1ro3A15 LYS 12 HB2 0.01 0.08 0.11 -0.04 1.87 2.04 1ro3A15 LYS 12 HG2 0.01 -0.17 -0.33 -0.04 1.46 0.93 1ro3A15 LYS 12 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 1ro3A15 LYS 12 HE2 0.01 0.10 -0.06 -0.04 2.99 2.99 1ro3A15 PHE 13 H 0.18 0.28 0.13 -0.55 8.34 8.38 1ro3A15 PHE 13 HA -0.01 -0.32 -0.61 -0.75 4.62 2.93 1ro3A15 PHE 13 HB3 -0.00 0.00 0.06 -0.04 3.06 3.07 1ro3A15 PHE 13 HD2 -0.00 -0.17 -0.05 -0.04 7.28 7.02 1ro3A15 PHE 13 HE2 0.03 -0.18 -0.03 -0.04 7.38 7.15 1ro3A15 PHE 13 HZ 0.03 0.02 -0.09 -0.04 7.32 7.24 1ro3A15 PHE 13 HB2 -0.01 0.26 0.19 -0.04 3.15 3.55 1ro3A15 LEU 14 H 0.14 -0.23 0.00 -0.55 8.37 7.73 1ro3A15 LEU 14 HA -0.20 0.31 0.67 -0.75 4.35 4.37 1ro3A15 LEU 14 HB3 -0.02 0.10 0.16 -0.04 1.64 1.84 1ro3A15 LEU 14 HG 0.11 0.13 0.24 -0.04 1.64 2.08 1ro3A15 LEU 14 HD13 0.09 -0.06 0.09 -0.04 0.93 1.02 1ro3A15 LEU 14 HD23 0.17 -0.00 0.09 -0.04 0.89 1.11 1ro3A15 LEU 14 HB2 -0.05 0.02 0.14 -0.04 1.64 1.70 1ro3A15 LYS 15 H -0.09 0.00 -0.06 -0.55 8.42 7.72 1ro3A15 LYS 15 HA -0.43 0.18 0.53 -0.75 4.32 3.85 1ro3A15 LYS 15 HB3 -0.20 0.15 -0.17 -0.04 1.79 1.53 1ro3A15 LYS 15 HG3 -0.03 0.08 -0.02 -0.04 1.46 1.45 1ro3A15 LYS 15 HD3 -0.08 0.03 -0.10 -0.04 1.68 1.50 1ro3A15 LYS 15 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1ro3A15 LYS 15 HB2 -0.08 0.05 0.11 -0.04 1.87 1.91 1ro3A15 LYS 15 HG2 -0.06 -0.15 -0.14 -0.04 1.46 1.07 1ro3A15 LYS 15 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.61 1ro3A15 LYS 15 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 1ro3A15 GLU 16 H 0.42 0.03 -0.01 -0.55 8.60 8.49 1ro3A15 GLU 16 HA 0.48 -0.22 0.43 -0.75 4.29 4.22 1ro3A15 GLU 16 HB3 0.21 0.07 0.09 -0.04 1.99 2.31 1ro3A15 GLU 16 HG3 0.47 -0.04 0.03 -0.04 2.34 2.76 1ro3A15 GLU 16 HB2 0.21 0.11 -0.11 -0.04 2.09 2.26 1ro3A15 GLU 16 HG2 0.27 -0.03 0.09 -0.04 2.34 2.63 1ro3A15 GLY 17 H 0.31 -0.23 -0.01 -0.55 8.43 7.95 1ro3A15 GLY 17 HA2 -0.13 0.01 0.26 -0.51 4.01 3.65 1ro3A15 GLY 17 HA3 -0.00 0.36 0.83 -0.51 4.01 4.69 1ro3A15 THR 18 H 0.17 -0.01 -0.11 -0.55 8.28 7.78 1ro3A15 THR 18 HA 0.06 0.27 0.66 -0.75 4.39 4.63 1ro3A15 THR 18 HB 0.12 -0.27 -0.85 -0.04 4.32 3.29 1ro3A15 THR 18 HG23 0.04 0.08 0.01 -0.04 1.22 1.31 1ro3A15 ILE 19 H 0.05 0.29 -0.12 -0.55 8.25 7.93 1ro3A15 ILE 19 HA 0.09 -0.48 0.13 -0.75 4.18 3.18 1ro3A15 ILE 19 HB 0.30 1.04 0.53 -0.04 1.89 3.72 1ro3A15 ILE 19 HG13 -0.63 -0.08 0.21 -0.04 1.21 0.67 1ro3A15 ILE 19 HG23 0.16 -0.04 0.01 -0.04 0.93 1.02 1ro3A15 ILE 19 HD13 0.16 -0.17 -0.77 -0.04 0.88 0.06 1ro3A15 ILE 19 HG12 -0.09 -0.39 -0.19 -0.04 1.49 0.79 1ro3A15 CYS 20 H 0.02 -0.35 0.12 -0.55 8.50 7.75 1ro3A15 CYS 20 HA 0.04 0.49 0.93 -0.75 4.58 5.28 1ro3A15 CYS 20 HB3 -0.01 -0.31 0.16 -0.04 2.97 2.77 1ro3A15 CYS 20 HB2 0.04 0.97 0.29 -0.04 2.97 4.23 1ro3A15 LYS 21 H -0.10 -0.05 0.15 -0.55 8.42 7.87 1ro3A15 LYS 21 HA -0.01 0.29 0.80 -0.75 4.32 4.65 1ro3A15 LYS 21 HB3 -0.03 0.06 -0.03 -0.04 1.79 1.75 1ro3A15 LYS 21 HG3 -0.02 0.03 -0.11 -0.04 1.46 1.32 1ro3A15 LYS 21 HD3 -0.00 -0.02 0.13 -0.04 1.68 1.75 1ro3A15 LYS 21 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1ro3A15 LYS 21 HB2 -0.07 -0.08 -0.03 -0.04 1.87 1.65 1ro3A15 LYS 21 HG2 -0.02 -0.03 -0.59 -0.04 1.46 0.79 1ro3A15 LYS 21 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1ro3A15 LYS 21 HE2 0.00 0.21 0.03 -0.04 2.99 3.19 1ro3A15 ARG 22 H 0.02 0.28 0.05 -0.55 8.46 8.26 1ro3A15 ARG 22 HA 0.36 0.02 0.56 -0.75 4.34 4.52 1ro3A15 ARG 22 HB3 0.07 0.09 0.16 -0.04 1.80 2.07 1ro3A15 ARG 22 HG3 0.08 0.19 -0.14 -0.04 1.67 1.76 1ro3A15 ARG 22 HD3 0.18 -0.02 -0.49 -0.04 3.22 2.85 1ro3A15 ARG 22 HB2 0.12 -0.11 0.07 -0.04 1.90 1.94 1ro3A15 ARG 22 HG2 0.05 0.06 0.00 -0.04 1.67 1.75 1ro3A15 ARG 22 HD2 0.04 0.20 -0.12 -0.04 3.22 3.30 1ro3A15 ALA 23 H -0.05 0.10 0.01 -0.55 8.40 7.92 1ro3A15 ALA 23 HA 0.02 0.27 0.52 -0.75 4.34 4.39 1ro3A15 ALA 23 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.44 1ro3A15 ARG 24 H 0.14 -2.64 0.39 -0.55 8.46 5.79 1ro3A15 ARG 24 HA 0.04 0.18 0.41 -0.75 4.34 4.22 1ro3A15 ARG 24 HB3 0.05 0.12 0.16 -0.04 1.80 2.08 1ro3A15 ARG 24 HG3 0.19 -0.46 0.23 -0.04 1.67 1.60 1ro3A15 ARG 24 HD3 -0.01 0.07 -0.04 -0.04 3.22 3.21 1ro3A15 ARG 24 HB2 0.03 0.15 0.02 -0.04 1.90 2.06 1ro3A15 ARG 24 HG2 0.08 0.24 -0.12 -0.04 1.67 1.82 1ro3A15 ARG 24 HD2 -0.02 0.12 -0.14 -0.04 3.22 3.14 1ro3A15 GLY 25 H 0.05 -0.07 -0.27 -0.55 8.43 7.59 1ro3A15 GLY 25 HA2 -0.00 0.03 0.24 -0.51 4.01 3.77 1ro3A15 GLY 25 HA3 -0.03 0.17 0.42 -0.51 4.01 4.06 1ro3A15 ASP 26 H -0.10 0.04 0.03 -0.55 8.40 7.82 1ro3A15 ASP 26 HA -0.17 0.11 0.29 -0.75 4.63 4.10 1ro3A15 ASP 26 HB3 -0.64 -0.11 -0.14 -0.04 2.70 1.76 1ro3A15 ASP 26 HB2 -0.24 0.16 0.46 -0.04 2.71 3.05 1ro3A15 ASP 27 H -0.01 0.10 0.14 -0.55 8.40 8.08 1ro3A15 ASP 27 HA 0.55 0.13 0.50 -0.75 4.63 5.06 1ro3A15 ASP 27 HB3 0.10 -0.04 0.08 -0.04 2.70 2.80 1ro3A15 ASP 27 HB2 0.15 -0.08 -0.21 -0.04 2.71 2.53 1ro3A15 MET 28 H 0.10 0.16 -0.27 -0.55 8.47 7.91 1ro3A15 MET 28 HA 0.03 0.21 0.68 -0.75 4.52 4.68 1ro3A15 MET 28 HB3 0.03 0.12 0.11 -0.04 2.03 2.25 1ro3A15 MET 28 HG3 0.00 -0.13 -0.29 -0.04 2.56 2.11 1ro3A15 MET 28 HE3 -0.03 0.03 -0.03 -0.04 2.10 2.04 1ro3A15 MET 28 HB2 0.06 -0.37 0.06 -0.04 2.15 1.86 1ro3A15 MET 28 HG2 0.02 0.15 -1.00 -0.04 2.63 1.75 1ro3A15 ASP 29 H 0.06 -0.14 -0.35 -0.55 8.40 7.43 1ro3A15 ASP 29 HA 0.03 0.15 0.65 -0.75 4.63 4.72 1ro3A15 ASP 29 HB3 0.03 -0.14 0.18 -0.04 2.70 2.74 1ro3A15 ASP 29 HB2 0.03 -0.07 -0.15 -0.04 2.71 2.48 1ro3A15 ASP 30 H 0.06 0.04 0.12 -0.55 8.40 8.07 1ro3A15 ASP 30 HA 0.09 0.07 0.70 -0.75 4.63 4.74 1ro3A15 ASP 30 HB3 0.04 0.01 -0.12 -0.04 2.70 2.58 1ro3A15 ASP 30 HB2 0.04 -0.22 0.07 -0.04 2.71 2.57 1ro3A15 TYR 31 H 0.26 0.13 -0.09 -0.55 8.29 8.04 1ro3A15 TYR 31 HA 0.08 0.15 0.95 -0.75 4.56 4.98 1ro3A15 TYR 31 HB3 0.05 -0.00 -0.26 -0.04 2.98 2.72 1ro3A15 TYR 31 HD2 0.06 -0.21 -0.55 -0.04 7.15 6.40 1ro3A15 TYR 31 HE2 0.03 0.19 0.12 -0.04 6.85 7.15 1ro3A15 TYR 31 HB2 0.07 -0.32 0.12 -0.04 3.06 2.89 1ro3A15 CYS 32 H -0.32 0.19 0.16 -0.55 8.50 7.99 1ro3A15 CYS 32 HA -0.42 0.08 0.90 -0.75 4.58 4.39 1ro3A15 CYS 32 HB3 -0.14 0.24 -0.02 -0.04 2.97 3.01 1ro3A15 CYS 32 HB2 -0.24 0.17 -0.36 -0.04 2.97 2.49 1ro3A15 ASN 33 H -0.46 0.28 0.27 -0.55 8.53 8.07 1ro3A15 ASN 33 HA 0.07 0.22 0.71 -0.75 4.76 5.00 1ro3A15 ASN 33 HB3 0.01 -0.12 0.35 -0.04 2.79 3.00 1ro3A15 ASN 33 HD21 0.04 0.08 0.08 -0.04 7.03 7.18 1ro3A15 ASN 33 HD22 0.09 0.08 0.44 -0.04 7.74 8.31 1ro3A15 ASN 33 HB2 0.41 0.17 0.27 -0.04 2.88 3.69 1ro3A15 GLY 34 H -0.22 -0.07 -0.49 -0.55 8.43 7.11 1ro3A15 GLY 34 HA2 -0.08 0.07 0.23 -0.51 4.01 3.72 1ro3A15 GLY 34 HA3 -0.03 0.20 0.48 -0.51 4.01 4.15 1ro3A15 LYS 35 H -0.06 -0.16 -0.64 -0.55 8.42 7.00 1ro3A15 LYS 35 HA -0.03 0.28 0.78 -0.75 4.32 4.60 1ro3A15 LYS 35 HB3 -0.02 -0.15 0.08 -0.04 1.79 1.67 1ro3A15 LYS 35 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.38 1ro3A15 LYS 35 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 1ro3A15 LYS 35 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1ro3A15 LYS 35 HB2 -0.01 0.08 -0.02 -0.04 1.87 1.88 1ro3A15 LYS 35 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 1ro3A15 LYS 35 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.67 1ro3A15 LYS 35 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1ro3A15 THR 36 H -0.06 0.05 0.17 -0.55 8.28 7.88 1ro3A15 THR 36 HA -0.05 0.04 0.14 -0.75 4.39 3.76 1ro3A15 THR 36 HB -0.02 -0.02 -0.10 -0.04 4.32 4.14 1ro3A15 THR 36 HG23 -0.02 0.06 -0.33 -0.04 1.22 0.89 1ro3A15 CYS 37 H -0.03 0.37 -0.44 -0.55 8.50 7.85 1ro3A15 CYS 37 HA -0.06 -0.05 0.72 -0.75 4.58 4.43 1ro3A15 CYS 37 HB3 -0.03 -0.12 -0.29 -0.04 2.97 2.49 1ro3A15 CYS 37 HB2 0.01 -0.56 -0.58 -0.04 2.97 1.80 1ro3A15 ASP 38 H -0.02 0.15 -0.60 -0.55 8.40 7.39 1ro3A15 ASP 38 HA 0.00 0.41 0.77 -0.75 4.63 5.06 1ro3A15 ASP 38 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.63 1ro3A15 ASP 38 HB2 -0.01 -0.09 -0.06 -0.04 2.71 2.52 1ro3A15 CYS 39 H 0.01 0.02 -0.18 -0.55 8.50 7.81 1ro3A15 CYS 39 HA 0.08 -0.32 0.49 -0.75 4.58 4.08 1ro3A15 CYS 39 HB3 0.03 0.03 -0.10 -0.04 2.97 2.90 1ro3A15 CYS 39 HB2 0.05 0.68 0.79 -0.04 2.97 4.45 1ro3A15 PRO 40 HA 0.07 -0.03 0.62 -0.51 4.44 4.60 1ro3A15 PRO 40 HB3 0.03 -0.51 0.18 -0.04 2.02 1.67 1ro3A15 PRO 40 HG3 -0.03 0.03 0.18 -0.04 2.03 2.17 1ro3A15 PRO 40 HD3 0.00 -0.15 0.20 -0.04 3.65 3.66 1ro3A15 PRO 40 HB2 0.06 0.10 0.33 -0.04 2.28 2.73 1ro3A15 PRO 40 HG2 -0.12 -0.29 0.46 -0.04 2.03 2.04 1ro3A15 PRO 40 HD2 -0.03 0.76 0.46 -0.04 3.68 4.82 1ro3A15 ARG 41 H 0.14 0.48 0.17 -0.55 8.46 8.69 1ro3A15 ARG 41 HA 0.09 0.32 0.71 -0.75 4.34 4.70 1ro3A15 ARG 41 HB3 0.19 0.15 -1.24 -0.04 1.80 0.86 1ro3A15 ARG 41 HG3 -0.18 0.18 0.15 -0.04 1.67 1.79 1ro3A15 ARG 41 HD3 -0.40 -0.52 0.05 -0.04 3.22 2.31 1ro3A15 ARG 41 HB2 0.54 -0.05 -0.44 -0.04 1.90 1.91 1ro3A15 ARG 41 HG2 -0.06 -0.19 -0.04 -0.04 1.67 1.33 1ro3A15 ARG 41 HD2 -2.31 0.14 -0.08 -0.04 3.22 0.92 1ro3A15 ASN 42 H 0.00 0.06 0.09 -0.55 8.53 8.14 1ro3A15 ASN 42 HA -0.41 0.39 1.05 -0.75 4.76 5.03 1ro3A15 ASN 42 HB3 -0.41 0.60 0.40 -0.04 2.79 3.34 1ro3A15 ASN 42 HD21 -0.03 0.23 -0.47 -0.04 7.03 6.72 1ro3A15 ASN 42 HD22 -0.09 0.09 0.04 -0.04 7.74 7.74 1ro3A15 ASN 42 HB2 -0.36 -0.03 0.41 -0.04 2.88 2.85 1ro3A15 PRO 43 HA 0.05 0.15 0.39 -0.51 4.44 4.52 1ro3A15 PRO 43 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 1ro3A15 PRO 43 HG3 -0.04 0.00 -0.06 -0.04 2.03 1.89 1ro3A15 PRO 43 HD3 0.05 -0.32 -1.34 -0.04 3.65 1.99 1ro3A15 PRO 43 HB2 0.05 0.10 0.12 -0.04 2.28 2.51 1ro3A15 PRO 43 HG2 0.03 0.10 -0.05 -0.04 2.03 2.07 1ro3A15 PRO 43 HD2 0.37 0.28 -0.01 -0.04 3.68 4.29 1ro3A15 HIS 44 H 0.04 -0.05 -1.18 -0.55 8.41 6.67 1ro3A15 HIS 44 HA -0.01 0.30 0.44 -0.75 4.63 4.60 1ro3A15 HIS 44 HB3 -0.01 -0.30 0.01 -0.04 3.20 2.86 1ro3A15 HIS 44 HD2 -0.00 -0.12 -0.10 -0.04 6.97 6.70 1ro3A15 HIS 44 HE1 -0.03 0.23 0.34 -0.04 7.75 8.24 1ro3A15 HIS 44 HB2 -0.00 -0.25 0.24 -0.04 3.26 3.22 1ro3A15 LYS 45 H 0.14 -2.59 0.39 -0.55 8.42 5.80 1ro3A15 LYS 45 HA 0.04 0.14 0.40 -0.75 4.32 4.15 1ro3A15 LYS 45 HB3 0.02 0.16 -0.01 -0.04 1.79 1.92 1ro3A15 LYS 45 HG3 0.04 0.12 -0.77 -0.04 1.46 0.81 1ro3A15 LYS 45 HD3 0.02 0.01 0.06 -0.04 1.68 1.74 1ro3A15 LYS 45 HE3 0.02 0.01 -0.09 -0.04 2.99 2.88 1ro3A15 LYS 45 HB2 0.02 -0.11 0.09 -0.04 1.87 1.83 1ro3A15 LYS 45 HG2 0.06 -0.23 0.31 -0.04 1.46 1.55 1ro3A15 LYS 45 HD2 0.02 0.04 -0.00 -0.04 1.69 1.70 1ro3A15 LYS 45 HE2 0.02 0.12 -0.00 -0.04 2.99 3.09 1ro3A15 GLY 46 H -0.00 -0.12 -0.22 -0.55 8.43 7.54 1ro3A15 GLY 46 HA2 0.01 0.14 0.27 -0.51 4.01 3.92 1ro3A15 GLY 46 HA3 0.01 0.04 0.45 -0.51 4.01 3.99 1ro3A15 PRO 47 HA -0.04 0.17 0.54 -0.51 4.44 4.61 1ro3A15 PRO 47 HB3 -0.09 0.05 0.04 -0.04 2.02 1.97 1ro3A15 PRO 47 HG3 -0.24 -0.15 0.04 -0.04 2.03 1.64 1ro3A15 PRO 47 HD3 -0.02 -0.72 -0.18 -0.04 3.65 2.68 1ro3A15 PRO 47 HB2 -0.12 -0.17 0.21 -0.04 2.28 2.17 1ro3A15 PRO 47 HG2 -0.36 0.21 0.37 -0.04 2.03 2.21 1ro3A15 PRO 47 HD2 -0.04 0.40 -0.02 -0.04 3.68 3.97 1ro3A15 ALA 48 H -0.09 -0.03 0.16 -0.55 8.40 7.89 1ro3A15 ALA 48 HA 0.01 -0.34 0.27 -0.75 4.34 3.52 1ro3A15 ALA 48 HB3 0.01 0.05 -0.18 -0.04 1.41 1.25 1ro3A15 THR 49 H 0.04 -0.11 0.05 -0.55 8.28 7.72 1ro3A15 THR 49 HA 0.01 0.39 0.64 -0.75 4.39 4.67 1ro3A15 THR 49 HB 0.02 -0.13 -0.29 -0.04 4.32 3.89 1ro3A15 THR 49 HG23 0.01 0.10 -0.38 -0.04 1.22 0.91