============================================================================= 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. TYR 12 0.840 1.392 -10.889 5.082 -99.200 -91.000 TYR 23 0.840 1.949 0.909 2.764 -99.200 -91.000 HIS 44 0.900 11.845 -0.828 -0.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y1cA12 LYS 1 HA -0.02 -0.09 0.20 -0.75 4.32 3.66 1y1cA12 LYS 1 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 1y1cA12 LYS 1 HB3 -0.01 -0.00 -0.06 -0.04 1.79 1.68 1y1cA12 LYS 1 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1y1cA12 LYS 1 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1y1cA12 LYS 1 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1y1cA12 LYS 1 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1y1cA12 LYS 1 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1y1cA12 LYS 1 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1y1cA12 PRO 2 HA -0.01 0.03 0.31 -0.51 4.44 4.26 1y1cA12 PRO 2 HB2 -0.01 0.09 0.00 -0.04 2.28 2.33 1y1cA12 PRO 2 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 1y1cA12 PRO 2 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 1y1cA12 PRO 2 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 1y1cA12 PRO 2 HD2 -0.01 0.15 0.06 -0.04 3.68 3.84 1y1cA12 PRO 2 HD3 -0.01 0.04 0.14 -0.04 3.65 3.77 1y1cA12 ASP 3 H -0.01 0.05 0.10 -0.55 8.40 7.99 1y1cA12 ASP 3 HA -0.01 0.06 0.38 -0.75 4.63 4.30 1y1cA12 ASP 3 HB2 -0.01 0.04 0.05 -0.04 2.71 2.76 1y1cA12 ASP 3 HB3 -0.01 0.01 0.18 -0.04 2.70 2.84 1y1cA12 ALA 4 H -0.02 0.23 0.23 -0.55 8.40 8.30 1y1cA12 ALA 4 HA -0.01 0.15 0.88 -0.75 4.34 4.61 1y1cA12 ALA 4 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.38 1y1cA12 PRO 5 HA -0.00 0.07 0.29 -0.51 4.44 4.29 1y1cA12 PRO 5 HB2 -0.00 -0.06 -0.10 -0.04 2.28 2.07 1y1cA12 PRO 5 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 1y1cA12 PRO 5 HG2 -0.00 -0.02 0.00 -0.04 2.03 1.97 1y1cA12 PRO 5 HG3 -0.00 0.06 0.03 -0.04 2.03 2.07 1y1cA12 PRO 5 HD2 -0.01 0.13 0.19 -0.04 3.68 3.95 1y1cA12 PRO 5 HD3 -0.01 0.18 0.12 -0.04 3.65 3.91 1y1cA12 CYS 6 H -0.00 0.18 -0.03 -0.55 8.50 8.11 1y1cA12 CYS 6 HA -0.00 0.14 0.74 -0.75 4.58 4.71 1y1cA12 CYS 6 HB2 0.01 -0.18 -0.23 -0.04 2.97 2.53 1y1cA12 CYS 6 HB3 0.00 0.26 -0.35 -0.04 2.97 2.84 1y1cA12 ILE 7 H 0.00 0.32 -0.32 -0.55 8.25 7.70 1y1cA12 ILE 7 HA 0.00 0.18 0.72 -0.75 4.18 4.33 1y1cA12 ILE 7 HB 0.00 0.04 0.00 -0.04 1.89 1.89 1y1cA12 ILE 7 HG12 -0.00 0.04 -0.09 -0.04 1.49 1.39 1y1cA12 ILE 7 HG13 0.00 0.10 -0.73 -0.04 1.21 0.55 1y1cA12 ILE 7 HG23 0.00 0.00 -0.03 -0.04 0.93 0.86 1y1cA12 ILE 7 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 1y1cA12 CYS 8 H 0.01 0.04 -0.11 -0.55 8.50 7.90 1y1cA12 CYS 8 HA 0.01 0.21 0.57 -0.75 4.58 4.61 1y1cA12 CYS 8 HB2 0.01 -0.16 0.10 -0.04 2.97 2.89 1y1cA12 CYS 8 HB3 0.01 0.07 0.01 -0.04 2.97 3.02 1y1cA12 THR 9 H 0.01 0.08 -0.04 -0.55 8.28 7.78 1y1cA12 THR 9 HA 0.01 0.16 0.40 -0.75 4.39 4.20 1y1cA12 THR 9 HB 0.02 0.28 0.05 -0.04 4.32 4.63 1y1cA12 THR 9 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 1y1cA12 MET 10 H 0.01 0.23 0.05 -0.55 8.47 8.22 1y1cA12 MET 10 HA -0.01 0.18 0.66 -0.75 4.52 4.60 1y1cA12 MET 10 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 1y1cA12 MET 10 HB3 -0.01 0.07 0.20 -0.04 2.03 2.25 1y1cA12 MET 10 HG2 -0.01 0.04 0.03 -0.04 2.63 2.65 1y1cA12 MET 10 HG3 -0.00 -0.05 -0.08 -0.04 2.56 2.39 1y1cA12 MET 10 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1y1cA12 GLN 11 H 0.03 -0.09 -0.76 -0.55 8.47 7.11 1y1cA12 GLN 11 HA 0.04 0.17 0.52 -0.75 4.36 4.33 1y1cA12 GLN 11 HB2 0.05 -0.05 0.08 -0.04 2.15 2.18 1y1cA12 GLN 11 HB3 0.07 0.06 0.10 -0.04 2.02 2.21 1y1cA12 GLN 11 HG2 0.03 -0.03 -0.07 -0.04 2.40 2.29 1y1cA12 GLN 11 HG3 0.03 0.01 0.00 -0.04 2.39 2.39 1y1cA12 GLN 11 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 1y1cA12 GLN 11 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1y1cA12 TYR 12 H 0.13 0.05 -0.04 -0.55 8.29 7.88 1y1cA12 TYR 12 HA 0.01 0.07 0.36 -0.75 4.56 4.25 1y1cA12 TYR 12 HB2 0.01 0.26 -0.23 -0.04 3.06 3.05 1y1cA12 TYR 12 HB3 0.01 -0.04 0.13 -0.04 2.98 3.03 1y1cA12 TYR 12 HD2 0.01 0.03 0.00 -0.04 7.15 7.16 1y1cA12 TYR 12 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 1y1cA12 ASP 13 H 0.17 0.25 0.18 -0.55 8.40 8.45 1y1cA12 ASP 13 HA 0.02 0.23 0.87 -0.75 4.63 5.00 1y1cA12 ASP 13 HB2 0.06 -0.11 0.17 -0.04 2.71 2.79 1y1cA12 ASP 13 HB3 0.05 -0.15 0.28 -0.04 2.70 2.84 1y1cA12 PRO 14 HA 0.11 0.17 -0.13 -0.51 4.44 4.08 1y1cA12 PRO 14 HB2 -0.05 -0.06 -0.19 -0.04 2.28 1.94 1y1cA12 PRO 14 HB3 0.01 0.02 -0.20 -0.04 2.02 1.81 1y1cA12 PRO 14 HG2 -0.20 -0.03 0.01 -0.04 2.03 1.77 1y1cA12 PRO 14 HG3 -0.65 0.04 -0.04 -0.04 2.03 1.35 1y1cA12 PRO 14 HD2 -0.16 0.27 0.10 -0.04 3.68 3.85 1y1cA12 PRO 14 HD3 -0.23 -0.01 -0.53 -0.04 3.65 2.84 1y1cA12 VAL 15 H 0.12 0.69 0.29 -0.55 8.24 8.78 1y1cA12 VAL 15 HA 0.06 -0.02 0.94 -0.75 4.13 4.35 1y1cA12 VAL 15 HB 0.05 -0.03 -0.04 -0.04 2.12 2.05 1y1cA12 VAL 15 HG13 0.04 0.03 -0.07 -0.04 0.97 0.93 1y1cA12 VAL 15 HG23 0.12 -0.01 -0.04 -0.04 0.95 0.98 1y1cA12 CYS 16 H 0.07 0.60 0.58 -0.55 8.50 9.20 1y1cA12 CYS 16 HA 0.07 0.13 0.65 -0.75 4.58 4.67 1y1cA12 CYS 16 HB2 0.21 0.27 0.41 -0.04 2.97 3.82 1y1cA12 CYS 16 HB3 0.04 -0.14 0.12 -0.04 2.97 2.95 1y1cA12 GLY 17 H 0.27 0.66 0.35 -0.55 8.43 9.17 1y1cA12 GLY 17 HA2 0.02 0.04 0.77 -0.51 4.01 4.32 1y1cA12 GLY 17 HA3 0.25 0.08 0.19 -0.51 4.01 4.02 1y1cA12 SER 18 H -0.02 0.59 -0.41 -0.55 8.46 8.07 1y1cA12 SER 18 HA 0.01 -0.04 0.35 -0.75 4.49 4.06 1y1cA12 SER 18 HB2 -0.02 0.25 0.22 -0.04 3.95 4.36 1y1cA12 SER 18 HB3 -0.01 -0.23 0.35 -0.04 3.93 4.01 1y1cA12 ASP 19 H 0.05 -0.02 0.36 -0.55 8.40 8.25 1y1cA12 ASP 19 HA 0.04 0.07 0.34 -0.75 4.63 4.33 1y1cA12 ASP 19 HB2 0.11 0.09 -0.39 -0.04 2.71 2.48 1y1cA12 ASP 19 HB3 0.11 -0.06 -0.12 -0.04 2.70 2.59 1y1cA12 GLY 20 H 0.06 0.30 0.31 -0.55 8.43 8.55 1y1cA12 GLY 20 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 1y1cA12 GLY 20 HA3 0.01 0.23 0.84 -0.51 4.01 4.58 1y1cA12 ILE 21 H -0.00 0.20 0.13 -0.55 8.25 8.03 1y1cA12 ILE 21 HA -0.20 0.23 0.96 -0.75 4.18 4.43 1y1cA12 ILE 21 HB -0.21 -0.03 -0.01 -0.04 1.89 1.60 1y1cA12 ILE 21 HG12 -0.04 0.02 -0.13 -0.04 1.49 1.30 1y1cA12 ILE 21 HG13 -0.14 0.03 -0.07 -0.04 1.21 0.99 1y1cA12 ILE 21 HG23 -1.27 -0.01 -0.32 -0.04 0.93 -0.71 1y1cA12 ILE 21 HD13 -0.03 0.05 -0.56 -0.04 0.88 0.30 1y1cA12 THR 22 H -0.21 0.24 0.02 -0.55 8.28 7.78 1y1cA12 THR 22 HA -0.09 0.14 0.47 -0.75 4.39 4.16 1y1cA12 THR 22 HB -0.05 0.01 0.06 -0.04 4.32 4.30 1y1cA12 THR 22 HG23 -0.00 0.01 -0.43 -0.04 1.22 0.75 1y1cA12 TYR 23 H 0.03 0.68 0.20 -0.55 8.29 8.65 1y1cA12 TYR 23 HA 0.04 0.09 0.52 -0.75 4.56 4.46 1y1cA12 TYR 23 HB2 0.02 0.01 0.06 -0.04 3.06 3.11 1y1cA12 TYR 23 HB3 0.02 -0.06 -0.09 -0.04 2.98 2.81 1y1cA12 TYR 23 HD2 0.01 0.14 0.03 -0.04 7.15 7.29 1y1cA12 TYR 23 HE2 -0.00 -0.06 0.06 -0.04 6.85 6.80 1y1cA12 GLY 24 H 0.13 0.25 0.13 -0.55 8.43 8.40 1y1cA12 GLY 24 HA2 0.33 0.08 0.14 -0.51 4.01 4.05 1y1cA12 GLY 24 HA3 0.15 0.08 0.25 -0.51 4.01 3.99 1y1cA12 ASN 25 H 0.16 0.01 -0.84 -0.55 8.53 7.31 1y1cA12 ASN 25 HA 0.09 0.42 0.53 -0.75 4.76 5.04 1y1cA12 ASN 25 HB2 0.05 -0.30 -0.00 -0.04 2.88 2.58 1y1cA12 ASN 25 HB3 0.07 0.11 0.18 -0.04 2.79 3.10 1y1cA12 ASN 25 HD21 0.05 0.03 -0.00 -0.04 7.03 7.06 1y1cA12 ASN 25 HD22 0.03 0.10 -0.11 -0.04 7.74 7.72 1y1cA12 ALA 26 H 0.04 0.31 0.18 -0.55 8.40 8.38 1y1cA12 ALA 26 HA -0.02 0.09 0.36 -0.75 4.34 4.01 1y1cA12 ALA 26 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1y1cA12 CYS 27 H 0.02 -0.03 -0.67 -0.55 8.50 7.27 1y1cA12 CYS 27 HA -0.01 0.28 0.54 -0.75 4.58 4.63 1y1cA12 CYS 27 HB2 0.01 -0.06 0.06 -0.04 2.97 2.95 1y1cA12 CYS 27 HB3 0.01 -0.01 -0.15 -0.04 2.97 2.78 1y1cA12 MET 28 H 0.03 0.04 -0.05 -0.55 8.47 7.94 1y1cA12 MET 28 HA 0.03 0.11 0.35 -0.75 4.52 4.26 1y1cA12 MET 28 HB2 0.10 -0.09 0.12 -0.04 2.15 2.24 1y1cA12 MET 28 HB3 0.12 0.03 0.00 -0.04 2.03 2.14 1y1cA12 MET 28 HG2 0.03 0.10 0.06 -0.04 2.63 2.79 1y1cA12 MET 28 HG3 0.04 -0.02 0.01 -0.04 2.56 2.55 1y1cA12 MET 28 HE3 -0.01 0.04 0.01 -0.04 2.10 2.10 1y1cA12 LEU 29 H -0.00 0.48 -0.73 -0.55 8.37 7.57 1y1cA12 LEU 29 HA -0.38 -0.01 0.37 -0.75 4.35 3.57 1y1cA12 LEU 29 HB2 -0.12 -0.11 0.08 -0.04 1.64 1.44 1y1cA12 LEU 29 HB3 -0.22 0.17 0.04 -0.04 1.64 1.60 1y1cA12 LEU 29 HG -0.55 -0.02 -0.03 -0.04 1.64 0.99 1y1cA12 LEU 29 HD13 -0.22 -0.02 -0.04 -0.04 0.93 0.61 1y1cA12 LEU 29 HD23 -1.57 -0.01 -0.01 -0.04 0.89 -0.74 1y1cA12 LEU 30 H -0.07 0.36 0.04 -0.55 8.37 8.15 1y1cA12 LEU 30 HA -0.07 -0.00 0.37 -0.75 4.35 3.90 1y1cA12 LEU 30 HB2 -0.03 0.07 0.21 -0.04 1.64 1.85 1y1cA12 LEU 30 HB3 -0.03 0.11 -0.04 -0.04 1.64 1.64 1y1cA12 LEU 30 HG -0.05 -0.02 0.13 -0.04 1.64 1.65 1y1cA12 LEU 30 HD13 -0.02 -0.04 -0.00 -0.04 0.93 0.83 1y1cA12 LEU 30 HD23 -0.03 0.01 0.04 -0.04 0.89 0.86 1y1cA12 CYS 31 H -0.02 0.32 -0.76 -0.55 8.50 7.49 1y1cA12 CYS 31 HA -0.01 0.11 0.43 -0.75 4.58 4.37 1y1cA12 CYS 31 HB2 0.01 -0.00 0.17 -0.04 2.97 3.11 1y1cA12 CYS 31 HB3 0.02 -0.04 -0.02 -0.04 2.97 2.89 1y1cA12 ALA 32 H -0.03 0.31 -0.01 -0.55 8.40 8.13 1y1cA12 ALA 32 HA 0.06 0.04 0.41 -0.75 4.34 4.09 1y1cA12 ALA 32 HB3 0.03 -0.04 0.13 -0.04 1.41 1.48 1y1cA12 SER 33 H -0.11 0.76 0.08 -0.55 8.46 8.64 1y1cA12 SER 33 HA -0.04 -0.07 0.33 -0.75 4.49 3.96 1y1cA12 SER 33 HB2 -0.11 -0.05 0.05 -0.04 3.95 3.80 1y1cA12 SER 33 HB3 -0.06 0.17 -0.05 -0.04 3.93 3.95 1y1cA12 ALA 34 H -0.02 0.21 -0.95 -0.55 8.40 7.10 1y1cA12 ALA 34 HA -0.01 0.06 0.62 -0.75 4.34 4.25 1y1cA12 ALA 34 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1y1cA12 ARG 35 H 0.00 0.42 -0.16 -0.55 8.46 8.18 1y1cA12 ARG 35 HA 0.01 0.15 0.81 -0.75 4.34 4.55 1y1cA12 ARG 35 HB2 0.01 -0.08 0.19 -0.04 1.90 1.99 1y1cA12 ARG 35 HB3 0.01 -0.02 -0.07 -0.04 1.80 1.67 1y1cA12 ARG 35 HG2 0.02 -0.10 -0.04 -0.04 1.67 1.51 1y1cA12 ARG 35 HG3 0.02 0.21 0.17 -0.04 1.67 2.04 1y1cA12 ARG 35 HD2 0.04 -0.10 -0.07 -0.04 3.22 3.04 1y1cA12 ARG 35 HD3 0.04 0.02 -0.23 -0.04 3.22 3.01 1y1cA12 SER 36 H 0.01 0.18 -0.12 -0.55 8.46 7.98 1y1cA12 SER 36 HA 0.03 0.13 0.78 -0.75 4.49 4.68 1y1cA12 SER 36 HB2 0.05 0.04 -0.01 -0.04 3.95 3.99 1y1cA12 SER 36 HB3 0.02 -0.11 0.13 -0.04 3.93 3.92 1y1cA12 ASP 37 H 0.01 0.05 0.06 -0.55 8.40 7.98 1y1cA12 ASP 37 HA 0.01 0.09 0.34 -0.75 4.63 4.31 1y1cA12 ASP 37 HB2 0.01 -0.03 0.02 -0.04 2.71 2.67 1y1cA12 ASP 37 HB3 0.01 0.26 0.12 -0.04 2.70 3.05 1y1cA12 THR 38 H 0.01 0.07 0.15 -0.55 8.28 7.96 1y1cA12 THR 38 HA 0.00 0.27 0.90 -0.75 4.39 4.81 1y1cA12 THR 38 HB 0.01 -0.01 -0.13 -0.04 4.32 4.15 1y1cA12 THR 38 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 1y1cA12 PRO 39 HA -0.03 -0.00 0.42 -0.51 4.44 4.32 1y1cA12 PRO 39 HB2 -0.02 0.01 0.23 -0.04 2.28 2.46 1y1cA12 PRO 39 HB3 -0.02 0.06 0.13 -0.04 2.02 2.14 1y1cA12 PRO 39 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1y1cA12 PRO 39 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1y1cA12 PRO 39 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 1y1cA12 PRO 39 HD3 -0.00 0.20 0.17 -0.04 3.65 3.98 1y1cA12 ILE 40 H -0.04 0.05 0.35 -0.55 8.25 8.07 1y1cA12 ILE 40 HA 0.00 0.25 0.37 -0.75 4.18 4.04 1y1cA12 ILE 40 HB 0.03 -0.14 -0.17 -0.04 1.89 1.56 1y1cA12 ILE 40 HG12 -0.16 -0.04 -0.39 -0.04 1.49 0.86 1y1cA12 ILE 40 HG13 -0.45 -0.07 -0.09 -0.04 1.21 0.56 1y1cA12 ILE 40 HG23 0.07 0.03 0.03 -0.04 0.93 1.02 1y1cA12 ILE 40 HD13 -0.15 0.00 0.02 -0.04 0.88 0.71 1y1cA12 GLU 41 H -0.01 0.17 0.10 -0.55 8.60 8.32 1y1cA12 GLU 41 HA -0.05 0.13 0.80 -0.75 4.29 4.42 1y1cA12 GLU 41 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 1y1cA12 GLU 41 HB3 -0.03 0.06 0.12 -0.04 1.99 2.10 1y1cA12 GLU 41 HG2 -0.03 -0.03 0.11 -0.04 2.34 2.35 1y1cA12 GLU 41 HG3 -0.02 0.28 -0.19 -0.04 2.34 2.37 1y1cA12 LEU 42 H -0.06 0.18 0.07 -0.55 8.37 8.01 1y1cA12 LEU 42 HA -0.05 0.03 0.49 -0.75 4.35 4.06 1y1cA12 LEU 42 HB2 -0.05 0.03 0.11 -0.04 1.64 1.69 1y1cA12 LEU 42 HB3 -0.05 0.05 -0.11 -0.04 1.64 1.49 1y1cA12 LEU 42 HG -0.03 0.01 -0.02 -0.04 1.64 1.56 1y1cA12 LEU 42 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.73 1y1cA12 LEU 42 HD23 -0.00 -0.00 -0.30 -0.04 0.89 0.54 1y1cA12 VAL 43 H -0.21 0.40 0.40 -0.55 8.24 8.28 1y1cA12 VAL 43 HA -0.13 0.20 0.84 -0.75 4.13 4.28 1y1cA12 VAL 43 HB -1.40 -0.05 -0.01 -0.04 2.12 0.62 1y1cA12 VAL 43 HG13 0.08 0.00 0.05 -0.04 0.97 1.06 1y1cA12 VAL 43 HG23 -0.13 0.09 -0.25 -0.04 0.95 0.62 1y1cA12 HIS 44 H -0.37 0.27 0.30 -0.55 8.41 8.06 1y1cA12 HIS 44 HA 0.01 0.13 0.65 -0.75 4.63 4.66 1y1cA12 HIS 44 HB2 0.01 -0.03 -0.07 -0.04 3.26 3.13 1y1cA12 HIS 44 HB3 0.01 0.13 0.07 -0.04 3.20 3.36 1y1cA12 HIS 44 HD2 0.01 0.26 -0.26 -0.04 6.97 6.93 1y1cA12 HIS 44 HE1 0.01 -0.01 -0.09 -0.04 7.75 7.62 1y1cA12 LYS 45 H 0.06 0.23 0.08 -0.55 8.42 8.23 1y1cA12 LYS 45 HA 0.04 -0.04 0.54 -0.75 4.32 4.10 1y1cA12 LYS 45 HB2 0.03 0.03 0.20 -0.04 1.87 2.08 1y1cA12 LYS 45 HB3 0.02 0.05 0.13 -0.04 1.79 1.95 1y1cA12 LYS 45 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 1y1cA12 LYS 45 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 1y1cA12 LYS 45 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 1y1cA12 LYS 45 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1y1cA12 LYS 45 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1y1cA12 LYS 45 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1y1cA12 GLY 46 H 0.07 0.38 0.56 -0.55 8.43 8.90 1y1cA12 GLY 46 HA2 -0.01 0.25 0.41 -0.51 4.01 4.15 1y1cA12 GLY 46 HA3 0.02 0.03 0.34 -0.51 4.01 3.88 1y1cA12 ARG 47 H -0.02 0.20 0.04 -0.55 8.46 8.13 1y1cA12 ARG 47 HA 0.01 0.09 0.51 -0.75 4.34 4.19 1y1cA12 ARG 47 HB2 -0.02 0.02 0.20 -0.04 1.90 2.06 1y1cA12 ARG 47 HB3 -0.02 0.02 0.11 -0.04 1.80 1.87 1y1cA12 ARG 47 HG2 -0.05 0.02 -0.03 -0.04 1.67 1.57 1y1cA12 ARG 47 HG3 -0.05 -0.02 0.09 -0.04 1.67 1.64 1y1cA12 ARG 47 HD2 -0.07 0.02 0.01 -0.04 3.22 3.15 1y1cA12 ARG 47 HD3 -0.04 0.01 0.04 -0.04 3.22 3.18 1y1cA12 CYS 48 H 0.12 0.56 -0.46 -0.55 8.50 8.17 1y1cA12 CYS 48 HA -0.01 0.02 0.06 -0.75 4.58 3.90 1y1cA12 CYS 48 HB2 0.03 0.08 -0.40 -0.04 2.97 2.63 1y1cA12 CYS 48 HB3 -0.04 0.04 -0.01 -0.04 2.97 2.92