============================================================================= 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 7.851 3.167 6.176 -99.200 -91.000 TYR 31 0.840 -0.296 -0.557 4.430 -99.200 -91.000 HIS 44 0.900 -8.854 1.121 -0.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ro3A12 GLU 1 HA -0.05 -0.11 -0.14 -0.75 4.29 3.23 1ro3A12 GLU 1 HB3 -0.05 -0.24 -0.36 -0.04 1.99 1.30 1ro3A12 GLU 1 HG3 -0.03 0.05 0.08 -0.04 2.34 2.40 1ro3A12 GLU 1 HB2 -0.05 -0.12 -0.14 -0.04 2.09 1.75 1ro3A12 GLU 1 HG2 -0.02 0.08 0.04 -0.04 2.34 2.39 1ro3A12 CYS 2 H -0.03 0.17 0.01 -0.55 8.50 8.10 1ro3A12 CYS 2 HA -0.02 0.18 0.81 -0.75 4.58 4.80 1ro3A12 CYS 2 HB3 -0.01 -0.05 0.20 -0.04 2.97 3.07 1ro3A12 CYS 2 HB2 -0.01 -0.02 0.14 -0.04 2.97 3.04 1ro3A12 GLU 3 H -0.03 0.01 -0.59 -0.55 8.60 7.44 1ro3A12 GLU 3 HA -0.03 -0.06 0.27 -0.75 4.29 3.72 1ro3A12 GLU 3 HB3 -0.02 0.02 0.36 -0.04 1.99 2.32 1ro3A12 GLU 3 HG3 -0.02 -0.00 -0.04 -0.04 2.34 2.24 1ro3A12 GLU 3 HB2 -0.02 0.13 -0.42 -0.04 2.09 1.75 1ro3A12 GLU 3 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1ro3A12 SER 4 H -0.05 -0.07 0.01 -0.55 8.46 7.81 1ro3A12 SER 4 HA -0.04 0.12 0.38 -0.75 4.49 4.20 1ro3A12 SER 4 HB3 -0.05 -0.08 -0.20 -0.04 3.93 3.56 1ro3A12 SER 4 HB2 -0.03 0.22 -0.12 -0.04 3.95 3.98 1ro3A12 GLY 5 H -0.06 0.01 0.07 -0.55 8.43 7.91 1ro3A12 GLY 5 HA2 -0.08 0.21 0.33 -0.51 4.01 3.96 1ro3A12 GLY 5 HA3 -0.09 0.16 0.25 -0.51 4.01 3.82 1ro3A12 PRO 6 HA -0.21 0.09 0.01 -0.51 4.44 3.82 1ro3A12 PRO 6 HB3 -0.25 0.46 -0.62 -0.04 2.02 1.57 1ro3A12 PRO 6 HG3 -0.13 -0.01 -0.67 -0.04 2.03 1.18 1ro3A12 PRO 6 HD3 -0.10 0.59 -0.92 -0.04 3.65 3.18 1ro3A12 PRO 6 HB2 -0.35 -0.40 0.07 -0.04 2.28 1.56 1ro3A12 PRO 6 HG2 -0.15 -0.06 -0.11 -0.04 2.03 1.67 1ro3A12 PRO 6 HD2 -0.11 0.26 -0.15 -0.04 3.68 3.63 1ro3A12 CYS 7 H -0.38 -0.02 0.13 -0.55 8.50 7.68 1ro3A12 CYS 7 HA -0.51 -0.21 0.40 -0.75 4.58 3.50 1ro3A12 CYS 7 HB3 -1.07 0.13 0.30 -0.04 2.97 2.29 1ro3A12 CYS 7 HB2 -0.40 0.44 -0.10 -0.04 2.97 2.87 1ro3A12 CYS 8 H -0.30 -0.11 -0.09 -0.55 8.50 7.46 1ro3A12 CYS 8 HA -0.11 0.25 0.38 -0.75 4.58 4.34 1ro3A12 CYS 8 HB3 -0.22 0.28 -0.27 -0.04 2.97 2.72 1ro3A12 CYS 8 HB2 -0.06 -0.04 -0.09 -0.04 2.97 2.74 1ro3A12 ARG 9 H 0.00 -0.07 0.10 -0.55 8.46 7.95 1ro3A12 ARG 9 HA 0.01 0.03 0.21 -0.75 4.34 3.83 1ro3A12 ARG 9 HB3 0.13 -0.30 0.06 -0.04 1.80 1.65 1ro3A12 ARG 9 HG3 0.05 0.06 -0.07 -0.04 1.67 1.67 1ro3A12 ARG 9 HD3 0.04 0.13 -0.10 -0.04 3.22 3.25 1ro3A12 ARG 9 HB2 0.08 0.60 0.29 -0.04 1.90 2.83 1ro3A12 ARG 9 HG2 0.04 0.14 -0.50 -0.04 1.67 1.31 1ro3A12 ARG 9 HD2 0.07 -0.46 -0.09 -0.04 3.22 2.71 1ro3A12 ASN 10 H -0.01 0.27 0.06 -0.55 8.53 8.30 1ro3A12 ASN 10 HA -0.01 0.15 0.43 -0.75 4.76 4.58 1ro3A12 ASN 10 HB3 0.01 -0.11 -0.23 -0.04 2.79 2.42 1ro3A12 ASN 10 HD21 0.02 -0.13 -0.17 -0.04 7.03 6.71 1ro3A12 ASN 10 HD22 0.03 -0.05 -0.09 -0.04 7.74 7.59 1ro3A12 ASN 10 HB2 0.00 -0.00 0.03 -0.04 2.88 2.87 1ro3A12 CYS 11 H 0.00 1.03 -0.05 -0.55 8.50 8.93 1ro3A12 CYS 11 HA -0.03 -0.14 0.21 -0.75 4.58 3.86 1ro3A12 CYS 11 HB3 -0.02 -0.23 0.50 -0.04 2.97 3.18 1ro3A12 CYS 11 HB2 -0.01 -0.02 0.21 -0.04 2.97 3.12 1ro3A12 LYS 12 H 0.03 0.40 0.14 -0.55 8.42 8.43 1ro3A12 LYS 12 HA 0.06 0.13 0.67 -0.75 4.32 4.43 1ro3A12 LYS 12 HB3 0.06 -0.02 -0.10 -0.04 1.79 1.69 1ro3A12 LYS 12 HG3 0.05 -0.01 0.16 -0.04 1.46 1.62 1ro3A12 LYS 12 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 1ro3A12 LYS 12 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1ro3A12 LYS 12 HB2 0.04 0.02 -0.28 -0.04 1.87 1.61 1ro3A12 LYS 12 HG2 0.04 -0.03 -0.00 -0.04 1.46 1.43 1ro3A12 LYS 12 HD2 0.02 0.06 0.08 -0.04 1.69 1.82 1ro3A12 LYS 12 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1ro3A12 PHE 13 H 0.11 0.04 -0.79 -0.55 8.34 7.14 1ro3A12 PHE 13 HA 0.00 -0.48 0.21 -0.75 4.62 3.60 1ro3A12 PHE 13 HB3 0.00 0.18 0.43 -0.04 3.06 3.64 1ro3A12 PHE 13 HD2 0.01 -0.14 -0.06 -0.04 7.28 7.06 1ro3A12 PHE 13 HE2 0.02 -0.17 0.05 -0.04 7.38 7.24 1ro3A12 PHE 13 HZ 0.01 -0.04 0.07 -0.04 7.32 7.32 1ro3A12 PHE 13 HB2 -0.00 0.07 -0.43 -0.04 3.15 2.75 1ro3A12 LEU 14 H 0.37 -0.18 0.10 -0.55 8.37 8.11 1ro3A12 LEU 14 HA 0.08 0.28 0.76 -0.75 4.35 4.71 1ro3A12 LEU 14 HB3 0.14 -0.08 0.07 -0.04 1.64 1.73 1ro3A12 LEU 14 HG 0.07 -0.07 0.01 -0.04 1.64 1.61 1ro3A12 LEU 14 HD13 0.05 0.02 -0.14 -0.04 0.93 0.81 1ro3A12 LEU 14 HD23 0.04 0.02 0.00 -0.04 0.89 0.91 1ro3A12 LEU 14 HB2 0.12 0.01 0.12 -0.04 1.64 1.85 1ro3A12 LYS 15 H 0.24 -0.15 -0.09 -0.55 8.42 7.86 1ro3A12 LYS 15 HA -0.14 0.02 0.29 -0.75 4.32 3.74 1ro3A12 LYS 15 HB3 -0.05 0.52 0.46 -0.04 1.79 2.68 1ro3A12 LYS 15 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 1ro3A12 LYS 15 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 1ro3A12 LYS 15 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1ro3A12 LYS 15 HB2 -0.04 -0.00 0.07 -0.04 1.87 1.86 1ro3A12 LYS 15 HG2 0.06 -0.09 -0.13 -0.04 1.46 1.25 1ro3A12 LYS 15 HD2 0.00 0.18 -0.16 -0.04 1.69 1.67 1ro3A12 LYS 15 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1ro3A12 GLU 16 H 0.28 0.17 0.08 -0.55 8.60 8.58 1ro3A12 GLU 16 HA 0.39 -0.21 0.38 -0.75 4.29 4.10 1ro3A12 GLU 16 HB3 0.14 0.07 0.13 -0.04 1.99 2.29 1ro3A12 GLU 16 HG3 0.32 0.01 0.12 -0.04 2.34 2.74 1ro3A12 GLU 16 HB2 0.12 0.06 0.07 -0.04 2.09 2.30 1ro3A12 GLU 16 HG2 0.24 -0.09 0.08 -0.04 2.34 2.53 1ro3A12 GLY 17 H 0.45 -0.27 -0.13 -0.55 8.43 7.93 1ro3A12 GLY 17 HA2 -0.25 -0.10 0.33 -0.51 4.01 3.49 1ro3A12 GLY 17 HA3 -0.01 0.31 0.91 -0.51 4.01 4.71 1ro3A12 THR 18 H 0.02 0.11 -0.09 -0.55 8.28 7.78 1ro3A12 THR 18 HA 0.08 0.09 0.45 -0.75 4.39 4.25 1ro3A12 THR 18 HB 0.16 -0.43 -1.08 -0.04 4.32 2.93 1ro3A12 THR 18 HG23 0.09 0.12 0.07 -0.04 1.22 1.46 1ro3A12 ILE 19 H 0.07 0.20 0.03 -0.55 8.25 8.00 1ro3A12 ILE 19 HA 0.08 -0.08 -0.07 -0.75 4.18 3.35 1ro3A12 ILE 19 HB 0.18 0.11 0.12 -0.04 1.89 2.26 1ro3A12 ILE 19 HG13 0.33 0.28 0.44 -0.04 1.21 2.22 1ro3A12 ILE 19 HG23 0.07 0.09 -0.40 -0.04 0.93 0.65 1ro3A12 ILE 19 HD13 -0.44 -0.11 -0.01 -0.04 0.88 0.28 1ro3A12 ILE 19 HG12 -0.16 -0.32 -0.34 -0.04 1.49 0.62 1ro3A12 CYS 20 H -0.03 -0.28 0.11 -0.55 8.50 7.75 1ro3A12 CYS 20 HA 0.03 0.39 1.29 -0.75 4.58 5.54 1ro3A12 CYS 20 HB3 -0.00 -0.35 0.02 -0.04 2.97 2.59 1ro3A12 CYS 20 HB2 0.05 2.27 0.61 -0.04 2.97 5.87 1ro3A12 LYS 21 H -0.07 -0.31 -0.01 -0.55 8.42 7.47 1ro3A12 LYS 21 HA -0.02 0.30 0.68 -0.75 4.32 4.54 1ro3A12 LYS 21 HB3 -0.06 0.02 0.03 -0.04 1.79 1.74 1ro3A12 LYS 21 HG3 -0.02 0.21 0.19 -0.04 1.46 1.80 1ro3A12 LYS 21 HD3 -0.04 -0.16 -0.20 -0.04 1.68 1.24 1ro3A12 LYS 21 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1ro3A12 LYS 21 HB2 -0.09 -0.20 -0.01 -0.04 1.87 1.54 1ro3A12 LYS 21 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1ro3A12 LYS 21 HD2 -0.02 0.16 -0.21 -0.04 1.69 1.58 1ro3A12 LYS 21 HE2 -0.02 0.04 -0.07 -0.04 2.99 2.91 1ro3A12 ARG 22 H -0.18 -0.01 0.07 -0.55 8.46 7.79 1ro3A12 ARG 22 HA 0.09 -0.13 0.30 -0.75 4.34 3.85 1ro3A12 ARG 22 HB3 0.03 0.12 0.01 -0.04 1.80 1.91 1ro3A12 ARG 22 HG3 0.05 0.03 0.03 -0.04 1.67 1.74 1ro3A12 ARG 22 HD3 0.30 -0.09 -0.67 -0.04 3.22 2.72 1ro3A12 ARG 22 HB2 0.08 0.01 0.40 -0.04 1.90 2.35 1ro3A12 ARG 22 HG2 0.07 0.02 0.01 -0.04 1.67 1.72 1ro3A12 ARG 22 HD2 0.11 0.16 -0.43 -0.04 3.22 3.01 1ro3A12 ALA 23 H -0.19 -0.06 0.05 -0.55 8.40 7.65 1ro3A12 ALA 23 HA 0.05 0.39 0.81 -0.75 4.34 4.83 1ro3A12 ALA 23 HB3 0.00 0.00 0.13 -0.04 1.41 1.51 1ro3A12 ARG 24 H 0.11 0.09 0.32 -0.55 8.46 8.43 1ro3A12 ARG 24 HA 0.05 0.21 0.49 -0.75 4.34 4.34 1ro3A12 ARG 24 HB3 0.09 -0.10 0.09 -0.04 1.80 1.84 1ro3A12 ARG 24 HG3 0.00 0.12 -0.01 -0.04 1.67 1.75 1ro3A12 ARG 24 HD3 -0.06 0.11 -0.02 -0.04 3.22 3.21 1ro3A12 ARG 24 HB2 0.11 0.03 0.19 -0.04 1.90 2.19 1ro3A12 ARG 24 HG2 -0.00 0.12 -0.20 -0.04 1.67 1.55 1ro3A12 ARG 24 HD2 -0.09 -0.05 0.02 -0.04 3.22 3.06 1ro3A12 GLY 25 H -0.03 -0.30 0.11 -0.55 8.43 7.66 1ro3A12 GLY 25 HA2 0.02 0.14 0.49 -0.51 4.01 4.15 1ro3A12 GLY 25 HA3 -0.02 0.03 0.38 -0.51 4.01 3.89 1ro3A12 ASP 26 H -0.23 -0.11 0.13 -0.55 8.40 7.64 1ro3A12 ASP 26 HA -0.10 0.28 1.05 -0.75 4.63 5.11 1ro3A12 ASP 26 HB3 -0.27 -0.01 0.06 -0.04 2.70 2.44 1ro3A12 ASP 26 HB2 -0.19 -0.06 0.11 -0.04 2.71 2.52 1ro3A12 ASP 27 H -0.00 0.29 0.12 -0.55 8.40 8.26 1ro3A12 ASP 27 HA 0.79 0.08 0.96 -0.75 4.63 5.71 1ro3A12 ASP 27 HB3 0.21 -0.04 -0.02 -0.04 2.70 2.81 1ro3A12 ASP 27 HB2 0.19 -0.09 0.01 -0.04 2.71 2.77 1ro3A12 MET 28 H 0.13 0.05 -0.09 -0.55 8.47 8.01 1ro3A12 MET 28 HA 0.04 0.29 0.74 -0.75 4.52 4.83 1ro3A12 MET 28 HB3 0.05 0.20 0.11 -0.04 2.03 2.35 1ro3A12 MET 28 HG3 0.01 -0.07 -0.18 -0.04 2.56 2.28 1ro3A12 MET 28 HE3 0.00 0.10 0.10 -0.04 2.10 2.26 1ro3A12 MET 28 HB2 0.07 -0.93 0.27 -0.04 2.15 1.51 1ro3A12 MET 28 HG2 0.02 0.25 -0.91 -0.04 2.63 1.94 1ro3A12 ASP 29 H 0.07 -0.21 -0.19 -0.55 8.40 7.53 1ro3A12 ASP 29 HA 0.04 0.23 0.69 -0.75 4.63 4.84 1ro3A12 ASP 29 HB3 0.06 -0.25 0.18 -0.04 2.70 2.66 1ro3A12 ASP 29 HB2 0.05 -0.03 -0.13 -0.04 2.71 2.56 1ro3A12 ASP 30 H 0.09 0.02 0.07 -0.55 8.40 8.03 1ro3A12 ASP 30 HA 0.09 0.45 1.00 -0.75 4.63 5.42 1ro3A12 ASP 30 HB3 0.03 -0.04 -0.11 -0.04 2.70 2.54 1ro3A12 ASP 30 HB2 0.05 -0.18 0.11 -0.04 2.71 2.65 1ro3A12 TYR 31 H 0.28 0.54 0.15 -0.55 8.29 8.71 1ro3A12 TYR 31 HA 0.06 0.04 0.93 -0.75 4.56 4.84 1ro3A12 TYR 31 HB3 0.05 -0.21 0.04 -0.04 2.98 2.82 1ro3A12 TYR 31 HD2 0.04 -0.17 -0.51 -0.04 7.15 6.47 1ro3A12 TYR 31 HE2 0.02 0.51 0.17 -0.04 6.85 7.51 1ro3A12 TYR 31 HB2 0.07 -0.25 -0.05 -0.04 3.06 2.78 1ro3A12 CYS 32 H -0.34 0.08 0.14 -0.55 8.50 7.83 1ro3A12 CYS 32 HA -0.44 -0.21 0.49 -0.75 4.58 3.66 1ro3A12 CYS 32 HB3 -0.38 0.40 -0.16 -0.04 2.97 2.79 1ro3A12 CYS 32 HB2 -0.38 -0.33 0.18 -0.04 2.97 2.40 1ro3A12 ASN 33 H -0.39 -0.20 0.19 -0.55 8.53 7.58 1ro3A12 ASN 33 HA -0.02 0.11 0.29 -0.75 4.76 4.39 1ro3A12 ASN 33 HB3 -0.15 -0.21 0.02 -0.04 2.79 2.40 1ro3A12 ASN 33 HD21 0.09 0.03 0.10 -0.04 7.03 7.21 1ro3A12 ASN 33 HD22 0.19 -0.04 0.16 -0.04 7.74 8.01 1ro3A12 ASN 33 HB2 -0.16 0.72 0.84 -0.04 2.88 4.25 1ro3A12 GLY 34 H -0.17 -0.24 0.12 -0.55 8.43 7.60 1ro3A12 GLY 34 HA2 -0.07 0.07 0.34 -0.51 4.01 3.84 1ro3A12 GLY 34 HA3 -0.03 0.16 0.38 -0.51 4.01 4.01 1ro3A12 LYS 35 H -0.09 -0.06 -1.43 -0.55 8.42 6.29 1ro3A12 LYS 35 HA -0.04 0.22 0.80 -0.75 4.32 4.55 1ro3A12 LYS 35 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 1ro3A12 LYS 35 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1ro3A12 LYS 35 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1ro3A12 LYS 35 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ro3A12 LYS 35 HB2 -0.03 0.12 0.10 -0.04 1.87 2.02 1ro3A12 LYS 35 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 1ro3A12 LYS 35 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 1ro3A12 LYS 35 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1ro3A12 THR 36 H -0.10 0.22 0.03 -0.55 8.28 7.88 1ro3A12 THR 36 HA -0.10 0.02 0.23 -0.75 4.39 3.79 1ro3A12 THR 36 HB -0.06 0.06 -0.12 -0.04 4.32 4.16 1ro3A12 THR 36 HG23 -0.04 0.01 -0.27 -0.04 1.22 0.88 1ro3A12 CYS 37 H -0.12 0.49 -0.67 -0.55 8.50 7.66 1ro3A12 CYS 37 HA -0.19 0.02 0.54 -0.75 4.58 4.20 1ro3A12 CYS 37 HB3 -0.23 -0.08 -0.14 -0.04 2.97 2.48 1ro3A12 CYS 37 HB2 -0.14 -0.38 -0.40 -0.04 2.97 2.00 1ro3A12 ASP 38 H -0.08 0.40 -0.61 -0.55 8.40 7.56 1ro3A12 ASP 38 HA -0.03 0.47 0.74 -0.75 4.63 5.05 1ro3A12 ASP 38 HB3 -0.02 -0.11 -0.05 -0.04 2.70 2.47 1ro3A12 ASP 38 HB2 -0.04 -0.07 -0.06 -0.04 2.71 2.50 1ro3A12 CYS 39 H -0.04 0.10 -0.13 -0.55 8.50 7.87 1ro3A12 CYS 39 HA 0.07 -0.27 0.46 -0.75 4.58 4.10 1ro3A12 CYS 39 HB3 0.03 -0.07 -0.05 -0.04 2.97 2.84 1ro3A12 CYS 39 HB2 0.05 0.55 0.96 -0.04 2.97 4.50 1ro3A12 PRO 40 HA 0.06 -0.11 0.58 -0.51 4.44 4.47 1ro3A12 PRO 40 HB3 0.00 -0.29 0.19 -0.04 2.02 1.88 1ro3A12 PRO 40 HG3 -0.08 -0.04 0.25 -0.04 2.03 2.11 1ro3A12 PRO 40 HD3 -0.06 -0.32 0.30 -0.04 3.65 3.53 1ro3A12 PRO 40 HB2 0.03 0.08 0.36 -0.04 2.28 2.71 1ro3A12 PRO 40 HG2 -0.21 -0.00 0.07 -0.04 2.03 1.84 1ro3A12 PRO 40 HD2 -0.15 1.23 0.64 -0.04 3.68 5.35 1ro3A12 ARG 41 H 0.15 0.53 -0.00 -0.55 8.46 8.59 1ro3A12 ARG 41 HA 0.11 0.30 0.73 -0.75 4.34 4.73 1ro3A12 ARG 41 HB3 0.23 0.26 -1.48 -0.04 1.80 0.77 1ro3A12 ARG 41 HG3 -0.15 0.15 0.17 -0.04 1.67 1.80 1ro3A12 ARG 41 HD3 -0.27 0.03 0.03 -0.04 3.22 2.96 1ro3A12 ARG 41 HB2 -0.19 0.04 -0.34 -0.04 1.90 1.37 1ro3A12 ARG 41 HG2 -0.04 -0.20 0.02 -0.04 1.67 1.41 1ro3A12 ARG 41 HD2 -1.44 -0.06 -0.01 -0.04 3.22 1.67 1ro3A12 ASN 42 H 0.01 0.17 0.03 -0.55 8.53 8.19 1ro3A12 ASN 42 HA -0.51 0.30 1.09 -0.75 4.76 4.89 1ro3A12 ASN 42 HB3 -0.34 -0.15 0.25 -0.04 2.79 2.52 1ro3A12 ASN 42 HD21 -0.03 0.27 -0.67 -0.04 7.03 6.56 1ro3A12 ASN 42 HD22 -0.08 0.06 -0.01 -0.04 7.74 7.67 1ro3A12 ASN 42 HB2 -0.32 0.05 0.41 -0.04 2.88 2.98 1ro3A12 PRO 43 HA 0.05 0.19 0.37 -0.51 4.44 4.54 1ro3A12 PRO 43 HB3 0.04 0.05 0.03 -0.04 2.02 2.11 1ro3A12 PRO 43 HG3 -0.01 0.03 -0.06 -0.04 2.03 1.95 1ro3A12 PRO 43 HD3 0.05 -0.30 -1.16 -0.04 3.65 2.19 1ro3A12 PRO 43 HB2 0.06 0.09 0.09 -0.04 2.28 2.48 1ro3A12 PRO 43 HG2 0.05 0.09 -0.07 -0.04 2.03 2.05 1ro3A12 PRO 43 HD2 0.33 0.24 -0.10 -0.04 3.68 4.11 1ro3A12 HIS 44 H 0.15 -0.20 -1.04 -0.55 8.41 6.77 1ro3A12 HIS 44 HA -0.01 0.20 0.34 -0.75 4.63 4.41 1ro3A12 HIS 44 HB3 -0.01 -0.07 -0.12 -0.04 3.20 2.96 1ro3A12 HIS 44 HD2 -0.00 0.13 -0.36 -0.04 6.97 6.69 1ro3A12 HIS 44 HE1 -0.03 0.27 0.32 -0.04 7.75 8.27 1ro3A12 HIS 44 HB2 -0.00 -0.25 0.11 -0.04 3.26 3.08 1ro3A12 LYS 45 H 0.14 -0.20 0.39 -0.55 8.42 8.19 1ro3A12 LYS 45 HA 0.04 0.14 0.44 -0.75 4.32 4.18 1ro3A12 LYS 45 HB3 0.02 0.18 0.05 -0.04 1.79 1.99 1ro3A12 LYS 45 HG3 0.05 -0.05 0.03 -0.04 1.46 1.46 1ro3A12 LYS 45 HD3 0.02 0.10 0.03 -0.04 1.68 1.79 1ro3A12 LYS 45 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1ro3A12 LYS 45 HB2 0.03 -0.13 0.18 -0.04 1.87 1.91 1ro3A12 LYS 45 HG2 0.04 0.06 0.23 -0.04 1.46 1.75 1ro3A12 LYS 45 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1ro3A12 LYS 45 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.90 1ro3A12 GLY 46 H 0.01 -0.16 -0.26 -0.55 8.43 7.47 1ro3A12 GLY 46 HA2 0.01 0.15 0.28 -0.51 4.01 3.94 1ro3A12 GLY 46 HA3 0.01 0.03 0.45 -0.51 4.01 4.00 1ro3A12 PRO 47 HA -0.03 0.18 0.56 -0.51 4.44 4.63 1ro3A12 PRO 47 HB3 -0.09 0.04 0.11 -0.04 2.02 2.04 1ro3A12 PRO 47 HG3 -0.22 -0.26 0.13 -0.04 2.03 1.64 1ro3A12 PRO 47 HD3 -0.00 -0.77 -0.24 -0.04 3.65 2.60 1ro3A12 PRO 47 HB2 -0.13 -0.22 0.28 -0.04 2.28 2.17 1ro3A12 PRO 47 HG2 -0.34 0.12 0.36 -0.04 2.03 2.12 1ro3A12 PRO 47 HD2 -0.01 0.36 -0.15 -0.04 3.68 3.83 1ro3A12 ALA 48 H -0.09 -0.14 0.18 -0.55 8.40 7.80 1ro3A12 ALA 48 HA 0.00 -0.41 0.25 -0.75 4.34 3.42 1ro3A12 ALA 48 HB3 0.01 0.07 -0.16 -0.04 1.41 1.29 1ro3A12 THR 49 H 0.03 -0.07 0.04 -0.55 8.28 7.73 1ro3A12 THR 49 HA -0.00 0.35 0.62 -0.75 4.39 4.60 1ro3A12 THR 49 HB 0.01 -0.14 -0.24 -0.04 4.32 3.91 1ro3A12 THR 49 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04