============================================================================= 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 7.927 2.980 5.675 -99.200 -91.000 TYR 31 0.840 0.133 -0.619 5.370 -99.200 -91.000 HIS 44 0.900 -8.775 0.794 -0.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ro3A17 GLU 1 HA -0.05 -0.32 0.05 -0.75 4.29 3.22 1ro3A17 GLU 1 HB3 -0.03 -0.03 -0.15 -0.04 1.99 1.74 1ro3A17 GLU 1 HG3 -0.03 0.07 -0.07 -0.04 2.34 2.27 1ro3A17 GLU 1 HB2 -0.02 0.06 0.02 -0.04 2.09 2.11 1ro3A17 GLU 1 HG2 -0.04 -0.23 -0.21 -0.04 2.34 1.81 1ro3A17 CYS 2 H -0.04 -0.09 0.04 -0.55 8.50 7.86 1ro3A17 CYS 2 HA -0.02 0.35 0.93 -0.75 4.58 5.08 1ro3A17 CYS 2 HB3 -0.04 -0.15 0.13 -0.04 2.97 2.88 1ro3A17 CYS 2 HB2 -0.03 -0.01 -0.01 -0.04 2.97 2.88 1ro3A17 GLU 3 H -0.04 0.01 0.11 -0.55 8.60 8.14 1ro3A17 GLU 3 HA -0.02 0.34 0.88 -0.75 4.29 4.73 1ro3A17 GLU 3 HB3 -0.02 0.08 -0.06 -0.04 1.99 1.96 1ro3A17 GLU 3 HG3 -0.04 -0.23 -0.04 -0.04 2.34 1.99 1ro3A17 GLU 3 HB2 -0.02 0.06 0.17 -0.04 2.09 2.26 1ro3A17 GLU 3 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1ro3A17 SER 4 H -0.04 0.11 -0.16 -0.55 8.46 7.82 1ro3A17 SER 4 HA -0.04 0.03 0.25 -0.75 4.49 3.98 1ro3A17 SER 4 HB3 -0.03 0.35 0.07 -0.04 3.93 4.28 1ro3A17 SER 4 HB2 -0.03 -0.01 -0.12 -0.04 3.95 3.75 1ro3A17 GLY 5 H -0.06 -0.17 -0.69 -0.55 8.43 6.97 1ro3A17 GLY 5 HA2 -0.08 0.22 0.59 -0.51 4.01 4.23 1ro3A17 GLY 5 HA3 -0.08 0.08 0.13 -0.51 4.01 3.64 1ro3A17 PRO 6 HA -0.20 0.12 -0.23 -0.51 4.44 3.61 1ro3A17 PRO 6 HB3 -0.23 0.48 0.11 -0.04 2.02 2.34 1ro3A17 PRO 6 HG3 -0.12 -0.43 0.19 -0.04 2.03 1.63 1ro3A17 PRO 6 HD3 -0.09 0.35 0.08 -0.04 3.65 3.95 1ro3A17 PRO 6 HB2 -0.28 -0.26 0.23 -0.04 2.28 1.93 1ro3A17 PRO 6 HG2 -0.13 0.12 0.15 -0.04 2.03 2.12 1ro3A17 PRO 6 HD2 -0.11 0.21 0.13 -0.04 3.68 3.87 1ro3A17 CYS 7 H -0.37 0.04 0.22 -0.55 8.50 7.85 1ro3A17 CYS 7 HA -0.86 -0.18 0.43 -0.75 4.58 3.22 1ro3A17 CYS 7 HB3 -2.47 0.05 0.29 -0.04 2.97 0.79 1ro3A17 CYS 7 HB2 -0.62 0.52 0.26 -0.04 2.97 3.10 1ro3A17 CYS 8 H -0.23 0.08 -0.07 -0.55 8.50 7.72 1ro3A17 CYS 8 HA -0.04 -0.12 0.69 -0.75 4.58 4.36 1ro3A17 CYS 8 HB3 -0.15 0.24 -0.45 -0.04 2.97 2.57 1ro3A17 CYS 8 HB2 -0.05 -0.13 0.20 -0.04 2.97 2.95 1ro3A17 ARG 9 H 0.04 -0.06 0.14 -0.55 8.46 8.03 1ro3A17 ARG 9 HA 0.01 0.05 0.30 -0.75 4.34 3.95 1ro3A17 ARG 9 HB3 0.07 0.09 0.19 -0.04 1.80 2.11 1ro3A17 ARG 9 HG3 0.07 -0.34 -0.13 -0.04 1.67 1.22 1ro3A17 ARG 9 HD3 0.06 0.04 -0.06 -0.04 3.22 3.22 1ro3A17 ARG 9 HB2 0.04 0.18 -0.06 -0.04 1.90 2.02 1ro3A17 ARG 9 HG2 0.13 -0.26 0.00 -0.04 1.67 1.50 1ro3A17 ARG 9 HD2 0.05 0.11 -0.15 -0.04 3.22 3.19 1ro3A17 ASN 10 H 0.02 -0.27 -0.41 -0.55 8.53 7.33 1ro3A17 ASN 10 HA -0.00 0.41 0.91 -0.75 4.76 5.32 1ro3A17 ASN 10 HB3 0.01 -0.05 -0.16 -0.04 2.79 2.56 1ro3A17 ASN 10 HD21 0.02 0.01 -0.18 -0.04 7.03 6.84 1ro3A17 ASN 10 HD22 0.01 0.04 -0.05 -0.04 7.74 7.70 1ro3A17 ASN 10 HB2 0.01 0.07 0.12 -0.04 2.88 3.04 1ro3A17 CYS 11 H -0.00 -0.32 -0.25 -0.55 8.50 7.39 1ro3A17 CYS 11 HA -0.01 -0.06 0.33 -0.75 4.58 4.08 1ro3A17 CYS 11 HB3 0.00 0.13 0.54 -0.04 2.97 3.60 1ro3A17 CYS 11 HB2 -0.01 0.14 -0.03 -0.04 2.97 3.03 1ro3A17 LYS 12 H 0.03 -0.22 0.22 -0.55 8.42 7.89 1ro3A17 LYS 12 HA 0.06 0.11 0.37 -0.75 4.32 4.11 1ro3A17 LYS 12 HB3 0.06 0.06 -0.08 -0.04 1.79 1.79 1ro3A17 LYS 12 HG3 0.03 0.05 0.11 -0.04 1.46 1.60 1ro3A17 LYS 12 HD3 0.03 -0.02 0.07 -0.04 1.68 1.72 1ro3A17 LYS 12 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1ro3A17 LYS 12 HB2 0.04 -0.07 -0.57 -0.04 1.87 1.23 1ro3A17 LYS 12 HG2 0.03 -0.02 0.23 -0.04 1.46 1.67 1ro3A17 LYS 12 HD2 0.04 0.01 0.06 -0.04 1.69 1.75 1ro3A17 LYS 12 HE2 0.02 0.02 0.00 -0.04 2.99 3.00 1ro3A17 PHE 13 H 0.10 -0.34 0.10 -0.55 8.34 7.65 1ro3A17 PHE 13 HA 0.00 -0.39 0.10 -0.75 4.62 3.58 1ro3A17 PHE 13 HB3 0.01 0.24 0.46 -0.04 3.06 3.72 1ro3A17 PHE 13 HD2 0.02 -0.09 -0.00 -0.04 7.28 7.16 1ro3A17 PHE 13 HE2 0.04 -0.06 0.06 -0.04 7.38 7.37 1ro3A17 PHE 13 HZ 0.04 0.02 0.08 -0.04 7.32 7.42 1ro3A17 PHE 13 HB2 0.00 0.08 -0.38 -0.04 3.15 2.81 1ro3A17 LEU 14 H 0.40 -0.15 0.11 -0.55 8.37 8.19 1ro3A17 LEU 14 HA 0.09 0.28 0.66 -0.75 4.35 4.62 1ro3A17 LEU 14 HB3 0.16 -0.21 0.19 -0.04 1.64 1.74 1ro3A17 LEU 14 HG 0.07 -0.04 0.02 -0.04 1.64 1.65 1ro3A17 LEU 14 HD13 0.05 0.02 -0.20 -0.04 0.93 0.76 1ro3A17 LEU 14 HD23 0.04 0.04 0.01 -0.04 0.89 0.94 1ro3A17 LEU 14 HB2 0.11 -0.02 0.11 -0.04 1.64 1.81 1ro3A17 LYS 15 H 0.23 -0.12 -0.02 -0.55 8.42 7.95 1ro3A17 LYS 15 HA -0.24 0.07 0.33 -0.75 4.32 3.73 1ro3A17 LYS 15 HB3 0.00 -0.07 -0.33 -0.04 1.79 1.34 1ro3A17 LYS 15 HG3 -0.05 0.04 -0.09 -0.04 1.46 1.32 1ro3A17 LYS 15 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 1ro3A17 LYS 15 HE3 -0.01 0.07 -0.11 -0.04 2.99 2.91 1ro3A17 LYS 15 HB2 -0.08 0.25 0.31 -0.04 1.87 2.30 1ro3A17 LYS 15 HG2 0.00 -0.01 -0.49 -0.04 1.46 0.92 1ro3A17 LYS 15 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.61 1ro3A17 LYS 15 HE2 0.01 -0.12 -0.14 -0.04 2.99 2.70 1ro3A17 GLU 16 H 0.05 0.20 0.09 -0.55 8.60 8.39 1ro3A17 GLU 16 HA 0.45 -0.17 0.39 -0.75 4.29 4.21 1ro3A17 GLU 16 HB3 0.12 0.11 0.15 -0.04 1.99 2.33 1ro3A17 GLU 16 HG3 0.48 -0.01 0.10 -0.04 2.34 2.87 1ro3A17 GLU 16 HB2 0.11 0.04 0.17 -0.04 2.09 2.37 1ro3A17 GLU 16 HG2 0.42 -0.10 0.08 -0.04 2.34 2.70 1ro3A17 GLY 17 H 0.22 -0.29 0.25 -0.55 8.43 8.07 1ro3A17 GLY 17 HA2 -0.12 0.03 0.41 -0.51 4.01 3.82 1ro3A17 GLY 17 HA3 -0.00 0.13 0.54 -0.51 4.01 4.16 1ro3A17 THR 18 H 0.17 0.03 0.13 -0.55 8.28 8.06 1ro3A17 THR 18 HA 0.09 0.17 0.25 -0.75 4.39 4.14 1ro3A17 THR 18 HB 0.17 -0.42 -0.67 -0.04 4.32 3.36 1ro3A17 THR 18 HG23 0.10 0.09 0.03 -0.04 1.22 1.40 1ro3A17 ILE 19 H 0.12 -0.02 -0.20 -0.55 8.25 7.60 1ro3A17 ILE 19 HA 0.18 -0.28 0.68 -0.75 4.18 4.00 1ro3A17 ILE 19 HB 0.14 0.05 0.16 -0.04 1.89 2.20 1ro3A17 ILE 19 HG13 0.57 -0.16 -0.00 -0.04 1.21 1.57 1ro3A17 ILE 19 HG23 0.07 0.00 -0.24 -0.04 0.93 0.71 1ro3A17 ILE 19 HD13 0.24 -0.10 -0.13 -0.04 0.88 0.86 1ro3A17 ILE 19 HG12 0.22 -0.11 -0.55 -0.04 1.49 1.00 1ro3A17 CYS 20 H 0.09 -0.37 -0.36 -0.55 8.50 7.31 1ro3A17 CYS 20 HA 0.04 -0.10 0.64 -0.75 4.58 4.39 1ro3A17 CYS 20 HB3 -0.04 -0.42 0.18 -0.04 2.97 2.66 1ro3A17 CYS 20 HB2 0.00 2.52 0.84 -0.04 2.97 6.29 1ro3A17 LYS 21 H -0.06 0.09 0.11 -0.55 8.42 8.01 1ro3A17 LYS 21 HA 0.08 0.13 0.98 -0.75 4.32 4.76 1ro3A17 LYS 21 HB3 -0.00 0.02 0.01 -0.04 1.79 1.78 1ro3A17 LYS 21 HG3 0.07 -0.15 -0.34 -0.04 1.46 1.00 1ro3A17 LYS 21 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1ro3A17 LYS 21 HE3 0.02 0.06 -0.02 -0.04 2.99 3.02 1ro3A17 LYS 21 HB2 0.03 0.16 0.08 -0.04 1.87 2.10 1ro3A17 LYS 21 HG2 0.01 -0.14 -0.10 -0.04 1.46 1.20 1ro3A17 LYS 21 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 1ro3A17 LYS 21 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.94 1ro3A17 ARG 22 H 0.16 -0.11 0.23 -0.55 8.46 8.19 1ro3A17 ARG 22 HA 0.37 0.09 0.27 -0.75 4.34 4.32 1ro3A17 ARG 22 HB3 0.04 -0.16 -1.24 -0.04 1.80 0.40 1ro3A17 ARG 22 HG3 -0.08 -0.18 -0.02 -0.04 1.67 1.35 1ro3A17 ARG 22 HD3 -1.23 -0.11 -0.20 -0.04 3.22 1.64 1ro3A17 ARG 22 HB2 -0.01 0.10 -0.25 -0.04 1.90 1.70 1ro3A17 ARG 22 HG2 -0.14 0.18 -0.06 -0.04 1.67 1.62 1ro3A17 ARG 22 HD2 -0.42 0.08 -0.17 -0.04 3.22 2.66 1ro3A17 ALA 23 H 0.28 0.79 0.15 -0.55 8.40 9.07 1ro3A17 ALA 23 HA 0.08 0.14 0.20 -0.75 4.34 4.01 1ro3A17 ALA 23 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 1ro3A17 ARG 24 H 0.26 -0.17 0.07 -0.55 8.46 8.07 1ro3A17 ARG 24 HA 0.05 0.09 0.35 -0.75 4.34 4.08 1ro3A17 ARG 24 HB3 0.10 -0.12 0.15 -0.04 1.80 1.89 1ro3A17 ARG 24 HG3 -0.06 0.11 -0.42 -0.04 1.67 1.26 1ro3A17 ARG 24 HD3 -0.02 0.06 -0.04 -0.04 3.22 3.17 1ro3A17 ARG 24 HB2 0.02 0.11 0.09 -0.04 1.90 2.08 1ro3A17 ARG 24 HG2 -0.13 -0.19 -0.24 -0.04 1.67 1.06 1ro3A17 ARG 24 HD2 -0.11 0.04 -0.10 -0.04 3.22 3.01 1ro3A17 GLY 25 H 0.05 0.21 -1.36 -0.55 8.43 6.79 1ro3A17 GLY 25 HA2 0.01 0.11 0.82 -0.51 4.01 4.44 1ro3A17 GLY 25 HA3 -0.02 -0.15 0.29 -0.51 4.01 3.62 1ro3A17 ASP 26 H -0.00 0.03 0.08 -0.55 8.40 7.96 1ro3A17 ASP 26 HA 0.04 0.12 0.73 -0.75 4.63 4.76 1ro3A17 ASP 26 HB3 0.02 0.10 0.04 -0.04 2.70 2.82 1ro3A17 ASP 26 HB2 0.01 -0.07 0.01 -0.04 2.71 2.61 1ro3A17 ASP 27 H 0.07 0.22 -0.07 -0.55 8.40 8.06 1ro3A17 ASP 27 HA 0.15 -0.13 0.83 -0.75 4.63 4.74 1ro3A17 ASP 27 HB3 0.05 0.02 0.18 -0.04 2.70 2.91 1ro3A17 ASP 27 HB2 0.06 0.26 0.54 -0.04 2.71 3.53 1ro3A17 MET 28 H 0.12 0.04 0.10 -0.55 8.47 8.18 1ro3A17 MET 28 HA 0.03 0.29 1.05 -0.75 4.52 5.13 1ro3A17 MET 28 HB3 0.02 0.02 0.03 -0.04 2.03 2.06 1ro3A17 MET 28 HG3 -0.03 0.01 -0.04 -0.04 2.56 2.45 1ro3A17 MET 28 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.99 1ro3A17 MET 28 HB2 0.06 -0.12 0.11 -0.04 2.15 2.16 1ro3A17 MET 28 HG2 0.02 -0.22 -0.08 -0.04 2.63 2.32 1ro3A17 ASP 29 H 0.08 0.22 0.20 -0.55 8.40 8.35 1ro3A17 ASP 29 HA 0.05 0.25 0.77 -0.75 4.63 4.95 1ro3A17 ASP 29 HB3 0.07 -0.01 0.19 -0.04 2.70 2.91 1ro3A17 ASP 29 HB2 0.08 -0.38 0.23 -0.04 2.71 2.60 1ro3A17 ASP 30 H 0.10 0.11 0.03 -0.55 8.40 8.10 1ro3A17 ASP 30 HA 0.10 -0.05 -0.05 -0.75 4.63 3.88 1ro3A17 ASP 30 HB3 0.04 0.33 0.12 -0.04 2.70 3.14 1ro3A17 ASP 30 HB2 0.02 -0.39 0.09 -0.04 2.71 2.39 1ro3A17 TYR 31 H 0.28 0.22 -0.39 -0.55 8.29 7.85 1ro3A17 TYR 31 HA 0.07 -0.03 0.81 -0.75 4.56 4.66 1ro3A17 TYR 31 HB3 0.05 0.16 -0.49 -0.04 2.98 2.66 1ro3A17 TYR 31 HD2 0.06 -0.31 -0.10 -0.04 7.15 6.75 1ro3A17 TYR 31 HE2 0.03 -0.08 0.00 -0.04 6.85 6.75 1ro3A17 TYR 31 HB2 0.09 -0.39 0.03 -0.04 3.06 2.74 1ro3A17 CYS 32 H -0.22 -0.01 0.17 -0.55 8.50 7.89 1ro3A17 CYS 32 HA -0.40 0.07 0.54 -0.75 4.58 4.04 1ro3A17 CYS 32 HB3 -0.40 0.25 0.28 -0.04 2.97 3.06 1ro3A17 CYS 32 HB2 -0.35 -0.20 0.25 -0.04 2.97 2.63 1ro3A17 ASN 33 H -0.35 -0.19 0.25 -0.55 8.53 7.69 1ro3A17 ASN 33 HA -0.15 0.05 0.27 -0.75 4.76 4.17 1ro3A17 ASN 33 HB3 -0.38 0.88 0.67 -0.04 2.79 3.92 1ro3A17 ASN 33 HD21 -0.02 -0.11 -0.01 -0.04 7.03 6.85 1ro3A17 ASN 33 HD22 -0.05 0.68 -0.10 -0.04 7.74 8.23 1ro3A17 ASN 33 HB2 -0.00 -0.02 0.23 -0.04 2.88 3.04 1ro3A17 GLY 34 H -0.13 -0.09 0.19 -0.55 8.43 7.85 1ro3A17 GLY 34 HA2 -0.07 0.01 0.39 -0.51 4.01 3.82 1ro3A17 GLY 34 HA3 -0.04 0.09 0.39 -0.51 4.01 3.95 1ro3A17 LYS 35 H -0.10 -0.19 -0.08 -0.55 8.42 7.49 1ro3A17 LYS 35 HA -0.05 0.05 0.41 -0.75 4.32 3.98 1ro3A17 LYS 35 HB3 -0.05 0.01 -0.08 -0.04 1.79 1.64 1ro3A17 LYS 35 HG3 -0.02 0.20 0.36 -0.04 1.46 1.95 1ro3A17 LYS 35 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1ro3A17 LYS 35 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95 1ro3A17 LYS 35 HB2 -0.05 0.30 -0.36 -0.04 1.87 1.72 1ro3A17 LYS 35 HG2 -0.03 -0.08 0.17 -0.04 1.46 1.48 1ro3A17 LYS 35 HD2 -0.01 0.00 0.05 -0.04 1.69 1.68 1ro3A17 LYS 35 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1ro3A17 THR 36 H -0.12 0.04 0.00 -0.55 8.28 7.65 1ro3A17 THR 36 HA -0.08 0.16 -0.07 -0.75 4.39 3.64 1ro3A17 THR 36 HB -0.05 0.38 -0.07 -0.04 4.32 4.53 1ro3A17 THR 36 HG23 -0.07 -0.02 -0.25 -0.04 1.22 0.84 1ro3A17 CYS 37 H -0.09 0.27 -0.26 -0.55 8.50 7.87 1ro3A17 CYS 37 HA -0.16 0.05 0.76 -0.75 4.58 4.47 1ro3A17 CYS 37 HB3 -0.19 -0.21 -0.01 -0.04 2.97 2.52 1ro3A17 CYS 37 HB2 -0.13 -0.47 -0.22 -0.04 2.97 2.11 1ro3A17 ASP 38 H -0.07 0.14 -0.40 -0.55 8.40 7.52 1ro3A17 ASP 38 HA -0.03 0.48 0.89 -0.75 4.63 5.22 1ro3A17 ASP 38 HB3 -0.03 -0.03 0.16 -0.04 2.70 2.75 1ro3A17 ASP 38 HB2 -0.04 -0.12 -0.14 -0.04 2.71 2.38 1ro3A17 CYS 39 H -0.01 0.15 -0.12 -0.55 8.50 7.97 1ro3A17 CYS 39 HA 0.03 -0.08 0.39 -0.75 4.58 4.17 1ro3A17 CYS 39 HB3 0.01 0.11 -0.23 -0.04 2.97 2.81 1ro3A17 CYS 39 HB2 0.02 -0.01 0.36 -0.04 2.97 3.30 1ro3A17 PRO 40 HA -0.01 -0.27 0.50 -0.51 4.44 4.14 1ro3A17 PRO 40 HB3 -0.11 0.12 -0.09 -0.04 2.02 1.90 1ro3A17 PRO 40 HG3 -0.16 -0.11 -0.36 -0.04 2.03 1.36 1ro3A17 PRO 40 HD3 -0.06 -0.10 -0.24 -0.04 3.65 3.21 1ro3A17 PRO 40 HB2 -0.27 0.27 0.04 -0.04 2.28 2.28 1ro3A17 PRO 40 HG2 -0.31 -0.03 0.31 -0.04 2.03 1.96 1ro3A17 PRO 40 HD2 -0.05 -0.08 -0.35 -0.04 3.68 3.16 1ro3A17 ARG 41 H 0.08 0.52 -0.26 -0.55 8.46 8.25 1ro3A17 ARG 41 HA 0.27 0.20 0.46 -0.75 4.34 4.52 1ro3A17 ARG 41 HB3 0.31 -0.56 -0.38 -0.04 1.80 1.12 1ro3A17 ARG 41 HG3 0.03 -0.09 0.02 -0.04 1.67 1.60 1ro3A17 ARG 41 HD3 -0.34 0.26 -0.03 -0.04 3.22 3.08 1ro3A17 ARG 41 HB2 1.63 0.28 -0.25 -0.04 1.90 3.51 1ro3A17 ARG 41 HG2 0.06 0.44 0.90 -0.04 1.67 3.04 1ro3A17 ARG 41 HD2 -1.09 -0.37 -0.22 -0.04 3.22 1.50 1ro3A17 ASN 42 H -0.01 0.18 0.04 -0.55 8.53 8.20 1ro3A17 ASN 42 HA -0.30 0.23 0.60 -0.75 4.76 4.54 1ro3A17 ASN 42 HB3 -0.17 -0.31 0.08 -0.04 2.79 2.34 1ro3A17 ASN 42 HD21 -0.06 0.42 0.05 -0.04 7.03 7.40 1ro3A17 ASN 42 HD22 -0.11 0.20 0.24 -0.04 7.74 8.02 1ro3A17 ASN 42 HB2 -0.59 0.27 0.42 -0.04 2.88 2.93 1ro3A17 PRO 43 HA -0.02 0.24 0.36 -0.51 4.44 4.51 1ro3A17 PRO 43 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 1ro3A17 PRO 43 HG3 0.05 0.05 0.01 -0.04 2.03 2.10 1ro3A17 PRO 43 HD3 0.09 -0.10 -0.12 -0.04 3.65 3.48 1ro3A17 PRO 43 HB2 0.07 0.08 0.19 -0.04 2.28 2.58 1ro3A17 PRO 43 HG2 0.10 0.08 -0.01 -0.04 2.03 2.16 1ro3A17 PRO 43 HD2 0.36 0.17 -0.13 -0.04 3.68 4.03 1ro3A17 HIS 44 H -0.37 0.43 -0.67 -0.55 8.41 7.26 1ro3A17 HIS 44 HA 0.00 0.32 0.77 -0.75 4.63 4.97 1ro3A17 HIS 44 HB3 0.00 0.19 0.05 -0.04 3.20 3.40 1ro3A17 HIS 44 HD2 0.01 0.05 -0.89 -0.04 6.97 6.09 1ro3A17 HIS 44 HE1 0.02 -0.09 -0.70 -0.04 7.75 6.94 1ro3A17 HIS 44 HB2 0.01 -0.48 0.25 -0.04 3.26 3.00 1ro3A17 LYS 45 H 0.15 -0.31 0.18 -0.55 8.42 7.89 1ro3A17 LYS 45 HA 0.04 0.09 0.34 -0.75 4.32 4.04 1ro3A17 LYS 45 HB3 0.02 0.12 0.00 -0.04 1.79 1.89 1ro3A17 LYS 45 HG3 0.05 0.18 -0.69 -0.04 1.46 0.96 1ro3A17 LYS 45 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1ro3A17 LYS 45 HE3 0.02 0.11 0.05 -0.04 2.99 3.14 1ro3A17 LYS 45 HB2 0.03 -0.17 0.08 -0.04 1.87 1.77 1ro3A17 LYS 45 HG2 0.07 -0.15 -0.26 -0.04 1.46 1.08 1ro3A17 LYS 45 HD2 0.03 0.12 -0.09 -0.04 1.69 1.71 1ro3A17 LYS 45 HE2 0.04 -0.12 0.06 -0.04 2.99 2.93 1ro3A17 GLY 46 H -0.00 -0.08 -0.04 -0.55 8.43 7.76 1ro3A17 GLY 46 HA2 -0.00 0.23 0.70 -0.51 4.01 4.43 1ro3A17 GLY 46 HA3 -0.00 -0.05 0.36 -0.51 4.01 3.81 1ro3A17 PRO 47 HA -0.06 0.14 0.54 -0.51 4.44 4.55 1ro3A17 PRO 47 HB3 -0.14 -0.03 0.26 -0.04 2.02 2.06 1ro3A17 PRO 47 HG3 -0.26 -0.24 0.20 -0.04 2.03 1.69 1ro3A17 PRO 47 HD3 -0.02 -0.54 -0.25 -0.04 3.65 2.79 1ro3A17 PRO 47 HB2 -0.25 -0.31 0.45 -0.04 2.28 2.13 1ro3A17 PRO 47 HG2 -0.59 0.07 0.23 -0.04 2.03 1.71 1ro3A17 PRO 47 HD2 -0.05 0.64 -0.37 -0.04 3.68 3.86 1ro3A17 ALA 48 H -0.10 -0.06 0.11 -0.55 8.40 7.81 1ro3A17 ALA 48 HA -0.02 -0.34 0.29 -0.75 4.34 3.50 1ro3A17 ALA 48 HB3 -0.02 0.05 0.11 -0.04 1.41 1.52 1ro3A17 THR 49 H 0.01 -0.06 0.03 -0.55 8.28 7.70 1ro3A17 THR 49 HA -0.02 0.29 0.46 -0.75 4.39 4.36 1ro3A17 THR 49 HB -0.02 0.13 -0.51 -0.04 4.32 3.88 1ro3A17 THR 49 HG23 -0.04 -0.05 -0.34 -0.04 1.22 0.75