============================================================================= 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 7.511 3.520 5.693 -99.200 -91.000 TYR 31 0.840 -0.093 -0.283 5.343 -99.200 -91.000 HIS 44 0.900 -8.869 0.809 -0.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ro3A1 GLU 1 HA -0.01 -0.20 0.01 -0.75 4.29 3.33 1ro3A1 GLU 1 HB3 -0.01 -0.08 -0.13 -0.04 1.99 1.73 1ro3A1 GLU 1 HG3 -0.00 0.06 -0.08 -0.04 2.34 2.27 1ro3A1 GLU 1 HB2 -0.01 -0.06 -0.12 -0.04 2.09 1.85 1ro3A1 GLU 1 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 1ro3A1 CYS 2 H 0.00 0.19 0.05 -0.55 8.50 8.19 1ro3A1 CYS 2 HA 0.00 0.10 0.29 -0.75 4.58 4.22 1ro3A1 CYS 2 HB3 -0.00 -0.11 0.07 -0.04 2.97 2.89 1ro3A1 CYS 2 HB2 0.01 -0.03 0.13 -0.04 2.97 3.03 1ro3A1 GLU 3 H -0.01 -0.30 -0.39 -0.55 8.60 7.35 1ro3A1 GLU 3 HA -0.01 0.29 0.89 -0.75 4.29 4.71 1ro3A1 GLU 3 HB3 -0.01 0.05 -0.13 -0.04 1.99 1.85 1ro3A1 GLU 3 HG3 -0.02 0.03 -0.14 -0.04 2.34 2.18 1ro3A1 GLU 3 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 1ro3A1 GLU 3 HG2 -0.02 -0.26 0.08 -0.04 2.34 2.10 1ro3A1 SER 4 H -0.02 -0.20 0.02 -0.55 8.46 7.72 1ro3A1 SER 4 HA -0.02 0.04 0.24 -0.75 4.49 3.99 1ro3A1 SER 4 HB3 -0.02 -0.03 -0.26 -0.04 3.93 3.58 1ro3A1 SER 4 HB2 -0.02 0.15 0.45 -0.04 3.95 4.50 1ro3A1 GLY 5 H -0.03 -0.07 0.07 -0.55 8.43 7.85 1ro3A1 GLY 5 HA2 -0.05 0.30 0.49 -0.51 4.01 4.23 1ro3A1 GLY 5 HA3 -0.05 0.06 0.23 -0.51 4.01 3.74 1ro3A1 PRO 6 HA -0.10 -0.03 -0.83 -0.51 4.44 2.97 1ro3A1 PRO 6 HB3 -0.16 0.15 0.31 -0.04 2.02 2.28 1ro3A1 PRO 6 HG3 -0.10 0.02 -0.51 -0.04 2.03 1.40 1ro3A1 PRO 6 HD3 -0.07 0.58 -0.18 -0.04 3.65 3.95 1ro3A1 PRO 6 HB2 -0.20 -0.16 0.04 -0.04 2.28 1.93 1ro3A1 PRO 6 HG2 -0.11 0.12 -0.16 -0.04 2.03 1.84 1ro3A1 PRO 6 HD2 -0.08 0.14 0.01 -0.04 3.68 3.70 1ro3A1 CYS 7 H -0.11 0.03 0.12 -0.55 8.50 7.99 1ro3A1 CYS 7 HA -0.07 -0.23 0.48 -0.75 4.58 4.01 1ro3A1 CYS 7 HB3 -0.77 0.10 0.34 -0.04 2.97 2.59 1ro3A1 CYS 7 HB2 -0.34 0.32 -0.25 -0.04 2.97 2.66 1ro3A1 CYS 8 H 0.08 -0.03 0.10 -0.55 8.50 8.11 1ro3A1 CYS 8 HA 0.17 -0.06 0.48 -0.75 4.58 4.41 1ro3A1 CYS 8 HB3 -0.01 0.44 -0.12 -0.04 2.97 3.24 1ro3A1 CYS 8 HB2 0.04 -0.14 0.26 -0.04 2.97 3.08 1ro3A1 ARG 9 H 0.16 -0.02 0.22 -0.55 8.46 8.27 1ro3A1 ARG 9 HA 0.06 -0.04 0.29 -0.75 4.34 3.89 1ro3A1 ARG 9 HB3 0.07 0.19 0.24 -0.04 1.80 2.27 1ro3A1 ARG 9 HG3 0.08 -0.31 -0.16 -0.04 1.67 1.24 1ro3A1 ARG 9 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 1ro3A1 ARG 9 HB2 0.04 0.16 0.02 -0.04 1.90 2.08 1ro3A1 ARG 9 HG2 0.10 -0.19 0.11 -0.04 1.67 1.64 1ro3A1 ARG 9 HD2 0.03 0.11 -0.12 -0.04 3.22 3.20 1ro3A1 ASN 10 H 0.05 -0.08 -0.28 -0.55 8.53 7.68 1ro3A1 ASN 10 HA 0.02 0.36 1.05 -0.75 4.76 5.43 1ro3A1 ASN 10 HB3 0.02 0.05 0.02 -0.04 2.79 2.84 1ro3A1 ASN 10 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.92 1ro3A1 ASN 10 HD22 0.02 0.06 -0.08 -0.04 7.74 7.70 1ro3A1 ASN 10 HB2 0.02 0.06 0.20 -0.04 2.88 3.12 1ro3A1 CYS 11 H 0.04 1.01 0.02 -0.55 8.50 9.02 1ro3A1 CYS 11 HA 0.03 -0.05 0.42 -0.75 4.58 4.22 1ro3A1 CYS 11 HB3 0.02 0.16 0.45 -0.04 2.97 3.57 1ro3A1 CYS 11 HB2 0.01 -0.02 -0.22 -0.04 2.97 2.70 1ro3A1 LYS 12 H 0.09 -0.22 0.13 -0.55 8.42 7.86 1ro3A1 LYS 12 HA 0.07 0.10 0.35 -0.75 4.32 4.08 1ro3A1 LYS 12 HB3 0.04 0.02 -0.14 -0.04 1.79 1.67 1ro3A1 LYS 12 HG3 0.03 0.22 0.28 -0.04 1.46 1.95 1ro3A1 LYS 12 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.56 1ro3A1 LYS 12 HE3 0.02 -0.00 0.05 -0.04 2.99 3.01 1ro3A1 LYS 12 HB2 0.04 0.03 -0.66 -0.04 1.87 1.23 1ro3A1 LYS 12 HG2 0.03 -0.05 0.15 -0.04 1.46 1.56 1ro3A1 LYS 12 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 1ro3A1 LYS 12 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1ro3A1 PHE 13 H 0.15 -0.26 -0.02 -0.55 8.34 7.66 1ro3A1 PHE 13 HA 0.01 -0.39 0.30 -0.75 4.62 3.79 1ro3A1 PHE 13 HB3 0.01 0.44 -0.04 -0.04 3.06 3.43 1ro3A1 PHE 13 HD2 0.02 -0.09 -0.01 -0.04 7.28 7.16 1ro3A1 PHE 13 HE2 0.06 -0.06 0.07 -0.04 7.38 7.41 1ro3A1 PHE 13 HZ 0.05 0.06 0.06 -0.04 7.32 7.45 1ro3A1 PHE 13 HB2 0.00 0.33 -0.33 -0.04 3.15 3.10 1ro3A1 LEU 14 H -0.09 -0.14 0.11 -0.55 8.37 7.70 1ro3A1 LEU 14 HA -0.21 0.32 0.75 -0.75 4.35 4.45 1ro3A1 LEU 14 HB3 -0.10 -0.29 0.15 -0.04 1.64 1.35 1ro3A1 LEU 14 HG -0.04 -0.02 -0.04 -0.04 1.64 1.49 1ro3A1 LEU 14 HD13 -0.11 0.05 -0.24 -0.04 0.93 0.59 1ro3A1 LEU 14 HD23 -0.05 0.04 -0.04 -0.04 0.89 0.80 1ro3A1 LEU 14 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1ro3A1 LYS 15 H -0.28 -0.09 -0.06 -0.55 8.42 7.44 1ro3A1 LYS 15 HA -0.60 0.09 0.38 -0.75 4.32 3.44 1ro3A1 LYS 15 HB3 -0.23 0.32 -0.03 -0.04 1.79 1.81 1ro3A1 LYS 15 HG3 -0.07 0.09 0.05 -0.04 1.46 1.49 1ro3A1 LYS 15 HD3 -0.06 -0.02 -0.08 -0.04 1.68 1.48 1ro3A1 LYS 15 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 1ro3A1 LYS 15 HB2 -0.12 0.05 0.11 -0.04 1.87 1.87 1ro3A1 LYS 15 HG2 -0.11 -0.19 -0.12 -0.04 1.46 1.00 1ro3A1 LYS 15 HD2 -0.10 0.05 -0.16 -0.04 1.69 1.43 1ro3A1 LYS 15 HE2 -0.06 0.02 -0.00 -0.04 2.99 2.90 1ro3A1 GLU 16 H 0.38 0.09 0.11 -0.55 8.60 8.63 1ro3A1 GLU 16 HA 0.57 -0.20 0.47 -0.75 4.29 4.38 1ro3A1 GLU 16 HB3 0.18 0.09 0.04 -0.04 1.99 2.26 1ro3A1 GLU 16 HG3 0.48 -0.05 0.12 -0.04 2.34 2.85 1ro3A1 GLU 16 HB2 0.20 0.06 -0.02 -0.04 2.09 2.30 1ro3A1 GLU 16 HG2 0.40 0.00 0.15 -0.04 2.34 2.85 1ro3A1 GLY 17 H 0.12 -0.16 0.07 -0.55 8.43 7.92 1ro3A1 GLY 17 HA2 -0.31 0.06 0.28 -0.51 4.01 3.52 1ro3A1 GLY 17 HA3 -0.09 0.34 0.76 -0.51 4.01 4.52 1ro3A1 THR 18 H 0.18 -0.13 -0.10 -0.55 8.28 7.68 1ro3A1 THR 18 HA 0.05 0.22 0.33 -0.75 4.39 4.24 1ro3A1 THR 18 HB 0.15 -0.34 -1.08 -0.04 4.32 3.01 1ro3A1 THR 18 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 1ro3A1 ILE 19 H 0.04 0.53 0.28 -0.55 8.25 8.55 1ro3A1 ILE 19 HA 0.16 -0.28 0.48 -0.75 4.18 3.78 1ro3A1 ILE 19 HB 0.13 -0.08 0.16 -0.04 1.89 2.06 1ro3A1 ILE 19 HG13 0.71 -0.16 0.10 -0.04 1.21 1.83 1ro3A1 ILE 19 HG23 0.03 0.01 0.15 -0.04 0.93 1.07 1ro3A1 ILE 19 HD13 0.26 -0.08 -0.12 -0.04 0.88 0.90 1ro3A1 ILE 19 HG12 0.23 -0.16 -0.72 -0.04 1.49 0.80 1ro3A1 CYS 20 H 0.10 -0.49 -0.59 -0.55 8.50 6.97 1ro3A1 CYS 20 HA 0.06 0.10 0.66 -0.75 4.58 4.65 1ro3A1 CYS 20 HB3 -0.03 -0.52 0.30 -0.04 2.97 2.69 1ro3A1 CYS 20 HB2 0.02 3.16 1.12 -0.04 2.97 7.23 1ro3A1 LYS 21 H -0.06 0.07 0.15 -0.55 8.42 8.03 1ro3A1 LYS 21 HA 0.09 0.00 1.06 -0.75 4.32 4.72 1ro3A1 LYS 21 HB3 0.04 0.15 -0.01 -0.04 1.79 1.92 1ro3A1 LYS 21 HG3 0.03 0.13 -0.71 -0.04 1.46 0.87 1ro3A1 LYS 21 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.56 1ro3A1 LYS 21 HE3 0.01 0.03 -0.07 -0.04 2.99 2.93 1ro3A1 LYS 21 HB2 -0.00 -0.05 0.17 -0.04 1.87 1.95 1ro3A1 LYS 21 HG2 0.03 0.06 -0.10 -0.04 1.46 1.41 1ro3A1 LYS 21 HD2 0.01 0.05 -0.09 -0.04 1.69 1.61 1ro3A1 LYS 21 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1ro3A1 ARG 22 H 0.18 -0.22 0.18 -0.55 8.46 8.05 1ro3A1 ARG 22 HA -0.12 0.02 0.28 -0.75 4.34 3.76 1ro3A1 ARG 22 HB3 0.02 -0.03 -0.30 -0.04 1.80 1.45 1ro3A1 ARG 22 HG3 -0.08 -0.24 0.01 -0.04 1.67 1.32 1ro3A1 ARG 22 HD3 -0.59 -0.12 -0.23 -0.04 3.22 2.23 1ro3A1 ARG 22 HB2 -0.07 0.08 -0.11 -0.04 1.90 1.76 1ro3A1 ARG 22 HG2 -0.17 0.15 -0.08 -0.04 1.67 1.53 1ro3A1 ARG 22 HD2 -0.33 0.10 -0.14 -0.04 3.22 2.81 1ro3A1 ALA 23 H 0.36 0.77 0.57 -0.55 8.40 9.55 1ro3A1 ALA 23 HA 0.09 0.18 0.33 -0.75 4.34 4.19 1ro3A1 ALA 23 HB3 0.04 -0.03 0.18 -0.04 1.41 1.57 1ro3A1 ARG 24 H 0.31 -0.04 -0.02 -0.55 8.46 8.16 1ro3A1 ARG 24 HA 0.06 0.07 0.35 -0.75 4.34 4.06 1ro3A1 ARG 24 HB3 -0.02 0.10 -0.04 -0.04 1.80 1.80 1ro3A1 ARG 24 HG3 0.13 -0.32 0.11 -0.04 1.67 1.55 1ro3A1 ARG 24 HD3 0.04 0.14 0.01 -0.04 3.22 3.37 1ro3A1 ARG 24 HB2 -0.06 -0.08 -0.01 -0.04 1.90 1.71 1ro3A1 ARG 24 HG2 0.04 0.11 0.04 -0.04 1.67 1.82 1ro3A1 ARG 24 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 1ro3A1 GLY 25 H 0.03 0.33 -0.84 -0.55 8.43 7.41 1ro3A1 GLY 25 HA2 0.01 0.13 0.82 -0.51 4.01 4.45 1ro3A1 GLY 25 HA3 -0.01 -0.11 0.24 -0.51 4.01 3.61 1ro3A1 ASP 26 H 0.04 0.93 0.27 -0.55 8.40 9.09 1ro3A1 ASP 26 HA 0.04 0.12 0.41 -0.75 4.63 4.44 1ro3A1 ASP 26 HB3 0.02 -0.00 0.19 -0.04 2.70 2.87 1ro3A1 ASP 26 HB2 0.01 -0.07 0.07 -0.04 2.71 2.69 1ro3A1 ASP 27 H 0.04 0.43 0.18 -0.55 8.40 8.49 1ro3A1 ASP 27 HA 0.14 -1.15 1.00 -0.75 4.63 3.87 1ro3A1 ASP 27 HB3 0.05 0.08 -0.30 -0.04 2.70 2.49 1ro3A1 ASP 27 HB2 0.06 0.07 0.30 -0.04 2.71 3.09 1ro3A1 MET 28 H 0.12 0.14 -0.05 -0.55 8.47 8.13 1ro3A1 MET 28 HA 0.03 0.18 0.94 -0.75 4.52 4.92 1ro3A1 MET 28 HB3 0.03 -0.01 0.10 -0.04 2.03 2.11 1ro3A1 MET 28 HG3 -0.01 0.03 0.01 -0.04 2.56 2.55 1ro3A1 MET 28 HE3 -0.04 -0.02 -0.08 -0.04 2.10 1.92 1ro3A1 MET 28 HB2 0.08 0.05 0.18 -0.04 2.15 2.43 1ro3A1 MET 28 HG2 0.02 -0.18 -0.13 -0.04 2.63 2.29 1ro3A1 ASP 29 H 0.07 0.50 0.11 -0.55 8.40 8.53 1ro3A1 ASP 29 HA 0.04 0.21 0.76 -0.75 4.63 4.88 1ro3A1 ASP 29 HB3 0.04 -0.03 0.13 -0.04 2.70 2.80 1ro3A1 ASP 29 HB2 0.06 -0.25 0.01 -0.04 2.71 2.49 1ro3A1 ASP 30 H 0.07 0.09 0.02 -0.55 8.40 8.04 1ro3A1 ASP 30 HA 0.11 0.08 0.61 -0.75 4.63 4.67 1ro3A1 ASP 30 HB3 0.05 -0.94 0.03 -0.04 2.70 1.80 1ro3A1 ASP 30 HB2 0.06 -0.02 0.09 -0.04 2.71 2.79 1ro3A1 TYR 31 H 0.28 0.28 -0.03 -0.55 8.29 8.27 1ro3A1 TYR 31 HA 0.14 0.02 1.06 -0.75 4.56 5.03 1ro3A1 TYR 31 HB3 0.06 0.11 -0.37 -0.04 2.98 2.73 1ro3A1 TYR 31 HD2 0.08 -0.21 -0.19 -0.04 7.15 6.80 1ro3A1 TYR 31 HE2 0.04 -0.03 0.08 -0.04 6.85 6.89 1ro3A1 TYR 31 HB2 0.10 -0.45 0.15 -0.04 3.06 2.82 1ro3A1 CYS 32 H 0.06 0.08 0.28 -0.55 8.50 8.37 1ro3A1 CYS 32 HA -0.31 0.31 0.85 -0.75 4.58 4.67 1ro3A1 CYS 32 HB3 -0.19 -0.08 0.32 -0.04 2.97 2.98 1ro3A1 CYS 32 HB2 -0.21 0.06 -0.27 -0.04 2.97 2.51 1ro3A1 ASN 33 H -0.46 0.27 0.49 -0.55 8.53 8.28 1ro3A1 ASN 33 HA -0.52 0.18 0.69 -0.75 4.76 4.35 1ro3A1 ASN 33 HB3 -0.21 0.19 0.30 -0.04 2.79 3.04 1ro3A1 ASN 33 HD21 -0.03 0.10 -0.21 -0.04 7.03 6.85 1ro3A1 ASN 33 HD22 -0.02 0.07 0.14 -0.04 7.74 7.89 1ro3A1 ASN 33 HB2 0.06 0.01 0.15 -0.04 2.88 3.06 1ro3A1 GLY 34 H -0.22 -0.08 -0.39 -0.55 8.43 7.19 1ro3A1 GLY 34 HA2 -0.08 0.03 0.23 -0.51 4.01 3.68 1ro3A1 GLY 34 HA3 -0.05 0.20 0.58 -0.51 4.01 4.23 1ro3A1 LYS 35 H -0.12 -0.25 -0.02 -0.55 8.42 7.48 1ro3A1 LYS 35 HA -0.05 0.25 0.92 -0.75 4.32 4.69 1ro3A1 LYS 35 HB3 -0.05 0.10 -0.02 -0.04 1.79 1.79 1ro3A1 LYS 35 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.35 1ro3A1 LYS 35 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.59 1ro3A1 LYS 35 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1ro3A1 LYS 35 HB2 -0.05 -0.04 -0.16 -0.04 1.87 1.58 1ro3A1 LYS 35 HG2 -0.03 0.07 0.11 -0.04 1.46 1.57 1ro3A1 LYS 35 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1ro3A1 LYS 35 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1ro3A1 THR 36 H -0.10 -0.04 0.27 -0.55 8.28 7.86 1ro3A1 THR 36 HA -0.06 0.31 0.21 -0.75 4.39 4.10 1ro3A1 THR 36 HB -0.04 0.26 -0.18 -0.04 4.32 4.31 1ro3A1 THR 36 HG23 -0.04 -0.04 -0.10 -0.04 1.22 1.00 1ro3A1 CYS 37 H -0.04 0.37 -0.28 -0.55 8.50 8.00 1ro3A1 CYS 37 HA -0.05 0.06 0.78 -0.75 4.58 4.61 1ro3A1 CYS 37 HB3 -0.04 -0.18 -0.12 -0.04 2.97 2.59 1ro3A1 CYS 37 HB2 0.03 -0.41 -0.20 -0.04 2.97 2.34 1ro3A1 ASP 38 H -0.02 0.08 -0.23 -0.55 8.40 7.68 1ro3A1 ASP 38 HA 0.01 0.41 0.89 -0.75 4.63 5.19 1ro3A1 ASP 38 HB3 -0.01 -0.04 0.14 -0.04 2.70 2.75 1ro3A1 ASP 38 HB2 -0.01 -0.05 -0.12 -0.04 2.71 2.49 1ro3A1 CYS 39 H 0.03 0.01 -0.04 -0.55 8.50 7.96 1ro3A1 CYS 39 HA 0.06 0.21 0.55 -0.75 4.58 4.64 1ro3A1 CYS 39 HB3 0.02 0.10 -0.36 -0.04 2.97 2.69 1ro3A1 CYS 39 HB2 0.03 0.03 0.22 -0.04 2.97 3.21 1ro3A1 PRO 40 HA 0.01 -0.20 0.62 -0.51 4.44 4.35 1ro3A1 PRO 40 HB3 -0.08 0.19 0.13 -0.04 2.02 2.22 1ro3A1 PRO 40 HG3 -0.09 -0.15 -0.74 -0.04 2.03 1.01 1ro3A1 PRO 40 HD3 -0.01 -0.07 0.05 -0.04 3.65 3.58 1ro3A1 PRO 40 HB2 -0.22 -0.13 0.47 -0.04 2.28 2.36 1ro3A1 PRO 40 HG2 -0.20 0.53 0.45 -0.04 2.03 2.77 1ro3A1 PRO 40 HD2 0.02 -0.03 0.07 -0.04 3.68 3.70 1ro3A1 ARG 41 H 0.10 0.57 0.10 -0.55 8.46 8.67 1ro3A1 ARG 41 HA 0.29 0.20 0.37 -0.75 4.34 4.45 1ro3A1 ARG 41 HB3 0.31 0.02 -0.33 -0.04 1.80 1.76 1ro3A1 ARG 41 HG3 -0.18 0.12 -0.03 -0.04 1.67 1.54 1ro3A1 ARG 41 HD3 -0.30 0.33 -0.28 -0.04 3.22 2.93 1ro3A1 ARG 41 HB2 2.09 0.21 -0.34 -0.04 1.90 3.82 1ro3A1 ARG 41 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.62 1ro3A1 ARG 41 HD2 -0.46 -0.29 -0.74 -0.04 3.22 1.68 1ro3A1 ASN 42 H -0.02 0.11 0.16 -0.55 8.53 8.23 1ro3A1 ASN 42 HA -0.45 0.28 0.84 -0.75 4.76 4.68 1ro3A1 ASN 42 HB3 -0.17 -0.57 0.20 -0.04 2.79 2.22 1ro3A1 ASN 42 HD21 -0.06 0.41 0.03 -0.04 7.03 7.38 1ro3A1 ASN 42 HD22 -0.10 0.24 0.27 -0.04 7.74 8.10 1ro3A1 ASN 42 HB2 -0.52 0.33 0.45 -0.04 2.88 3.09 1ro3A1 PRO 43 HA -0.02 0.26 0.31 -0.51 4.44 4.47 1ro3A1 PRO 43 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 1ro3A1 PRO 43 HG3 0.07 0.03 -0.03 -0.04 2.03 2.07 1ro3A1 PRO 43 HD3 0.08 -0.22 -0.44 -0.04 3.65 3.02 1ro3A1 PRO 43 HB2 0.07 0.10 0.17 -0.04 2.28 2.59 1ro3A1 PRO 43 HG2 0.11 0.09 -0.04 -0.04 2.03 2.14 1ro3A1 PRO 43 HD2 0.30 0.19 -0.25 -0.04 3.68 3.88 1ro3A1 HIS 44 H -0.36 0.44 -0.64 -0.55 8.41 7.31 1ro3A1 HIS 44 HA 0.01 0.29 0.75 -0.75 4.63 4.92 1ro3A1 HIS 44 HB3 0.00 0.18 0.13 -0.04 3.20 3.47 1ro3A1 HIS 44 HD2 0.01 0.08 -0.86 -0.04 6.97 6.15 1ro3A1 HIS 44 HE1 0.01 -0.09 -0.67 -0.04 7.75 6.96 1ro3A1 HIS 44 HB2 0.01 -0.16 0.32 -0.04 3.26 3.38 1ro3A1 LYS 45 H 0.15 -0.13 0.11 -0.55 8.42 8.00 1ro3A1 LYS 45 HA 0.04 0.08 0.33 -0.75 4.32 4.02 1ro3A1 LYS 45 HB3 0.03 0.10 -0.01 -0.04 1.79 1.86 1ro3A1 LYS 45 HG3 0.06 0.10 -0.99 -0.04 1.46 0.59 1ro3A1 LYS 45 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 1ro3A1 LYS 45 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 1ro3A1 LYS 45 HB2 0.04 -0.15 0.06 -0.04 1.87 1.78 1ro3A1 LYS 45 HG2 0.05 -0.03 -0.06 -0.04 1.46 1.38 1ro3A1 LYS 45 HD2 0.03 0.07 -0.09 -0.04 1.69 1.66 1ro3A1 LYS 45 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1ro3A1 GLY 46 H 0.00 -0.05 -0.05 -0.55 8.43 7.79 1ro3A1 GLY 46 HA2 -0.00 0.22 0.66 -0.51 4.01 4.38 1ro3A1 GLY 46 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.81 1ro3A1 PRO 47 HA -0.05 0.15 0.55 -0.51 4.44 4.58 1ro3A1 PRO 47 HB3 -0.12 0.01 0.30 -0.04 2.02 2.17 1ro3A1 PRO 47 HG3 -0.19 -0.14 0.28 -0.04 2.03 1.94 1ro3A1 PRO 47 HD3 -0.01 -0.59 -0.11 -0.04 3.65 2.89 1ro3A1 PRO 47 HB2 -0.24 -0.39 0.51 -0.04 2.28 2.12 1ro3A1 PRO 47 HG2 -0.56 -0.14 0.24 -0.04 2.03 1.54 1ro3A1 PRO 47 HD2 -0.04 0.50 -0.48 -0.04 3.68 3.62 1ro3A1 ALA 48 H -0.10 -0.07 0.15 -0.55 8.40 7.83 1ro3A1 ALA 48 HA -0.03 -0.44 0.30 -0.75 4.34 3.42 1ro3A1 ALA 48 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 1ro3A1 THR 49 H 0.01 -0.14 0.12 -0.55 8.28 7.72 1ro3A1 THR 49 HA -0.01 0.37 0.60 -0.75 4.39 4.60 1ro3A1 THR 49 HB -0.00 0.16 -0.75 -0.04 4.32 3.69 1ro3A1 THR 49 HG23 -0.02 -0.04 -0.37 -0.04 1.22 0.75