============================================================================= 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 1.375 -11.628 4.706 -99.200 -91.000 TYR 23 0.840 2.026 0.918 2.844 -99.200 -91.000 HIS 44 0.900 12.098 -1.212 -0.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y1cA16 LYS 1 HA -0.01 -0.06 0.21 -0.75 4.32 3.70 1y1cA16 LYS 1 HB2 -0.01 0.05 0.05 -0.04 1.87 1.93 1y1cA16 LYS 1 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.76 1y1cA16 LYS 1 HG2 -0.00 -0.03 0.11 -0.04 1.46 1.49 1y1cA16 LYS 1 HG3 -0.00 0.03 0.10 -0.04 1.46 1.55 1y1cA16 LYS 1 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1y1cA16 LYS 1 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1y1cA16 LYS 1 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 1y1cA16 LYS 1 HE3 -0.00 0.05 0.03 -0.04 2.99 3.02 1y1cA16 PRO 2 HA -0.00 0.05 0.34 -0.51 4.44 4.32 1y1cA16 PRO 2 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 1y1cA16 PRO 2 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.12 1y1cA16 PRO 2 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1y1cA16 PRO 2 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1y1cA16 PRO 2 HD2 -0.01 0.06 0.10 -0.04 3.68 3.79 1y1cA16 PRO 2 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 1y1cA16 ASP 3 H -0.01 0.18 0.16 -0.55 8.40 8.19 1y1cA16 ASP 3 HA -0.01 0.06 0.33 -0.75 4.63 4.25 1y1cA16 ASP 3 HB2 -0.01 0.25 -0.44 -0.04 2.71 2.47 1y1cA16 ASP 3 HB3 -0.01 -0.08 -0.16 -0.04 2.70 2.41 1y1cA16 ALA 4 H -0.01 0.25 -0.03 -0.55 8.40 8.06 1y1cA16 ALA 4 HA -0.01 0.19 0.92 -0.75 4.34 4.69 1y1cA16 ALA 4 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 1y1cA16 PRO 5 HA 0.00 0.11 0.25 -0.51 4.44 4.28 1y1cA16 PRO 5 HB2 0.01 -0.08 -0.11 -0.04 2.28 2.06 1y1cA16 PRO 5 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 1y1cA16 PRO 5 HG2 0.00 0.06 -0.01 -0.04 2.03 2.05 1y1cA16 PRO 5 HG3 0.00 0.08 -0.01 -0.04 2.03 2.06 1y1cA16 PRO 5 HD2 -0.00 0.10 0.10 -0.04 3.68 3.83 1y1cA16 PRO 5 HD3 -0.00 0.23 -0.20 -0.04 3.65 3.64 1y1cA16 CYS 6 H 0.01 0.19 0.03 -0.55 8.50 8.19 1y1cA16 CYS 6 HA 0.02 0.17 0.76 -0.75 4.58 4.77 1y1cA16 CYS 6 HB2 0.03 -0.01 0.27 -0.04 2.97 3.22 1y1cA16 CYS 6 HB3 0.03 0.06 0.17 -0.04 2.97 3.19 1y1cA16 ILE 7 H 0.01 0.24 -0.68 -0.55 8.25 7.27 1y1cA16 ILE 7 HA 0.02 0.15 0.57 -0.75 4.18 4.17 1y1cA16 ILE 7 HB 0.01 -0.01 -0.03 -0.04 1.89 1.82 1y1cA16 ILE 7 HG12 0.02 -0.09 -0.66 -0.04 1.49 0.72 1y1cA16 ILE 7 HG13 0.01 0.01 -0.09 -0.04 1.21 1.10 1y1cA16 ILE 7 HG23 0.01 0.01 -0.05 -0.04 0.93 0.85 1y1cA16 ILE 7 HD13 0.02 0.01 0.12 -0.04 0.88 0.99 1y1cA16 CYS 8 H 0.02 0.07 -0.08 -0.55 8.50 7.96 1y1cA16 CYS 8 HA 0.01 0.19 0.54 -0.75 4.58 4.57 1y1cA16 CYS 8 HB2 0.01 -0.14 0.06 -0.04 2.97 2.87 1y1cA16 CYS 8 HB3 0.01 0.02 -0.08 -0.04 2.97 2.88 1y1cA16 THR 9 H 0.03 0.12 0.04 -0.55 8.28 7.92 1y1cA16 THR 9 HA 0.02 0.20 0.32 -0.75 4.39 4.17 1y1cA16 THR 9 HB 0.02 0.30 0.03 -0.04 4.32 4.63 1y1cA16 THR 9 HG23 0.03 -0.06 -0.17 -0.04 1.22 0.97 1y1cA16 MET 10 H 0.03 0.22 0.10 -0.55 8.47 8.27 1y1cA16 MET 10 HA 0.07 0.25 0.88 -0.75 4.52 4.97 1y1cA16 MET 10 HB2 0.02 0.01 0.06 -0.04 2.15 2.19 1y1cA16 MET 10 HB3 0.01 0.03 0.16 -0.04 2.03 2.19 1y1cA16 MET 10 HG2 -0.00 0.01 0.09 -0.04 2.63 2.69 1y1cA16 MET 10 HG3 0.03 0.05 0.02 -0.04 2.56 2.62 1y1cA16 MET 10 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 1y1cA16 GLN 11 H 0.05 0.02 -0.27 -0.55 8.47 7.72 1y1cA16 GLN 11 HA 0.06 0.14 0.41 -0.75 4.36 4.22 1y1cA16 GLN 11 HB2 0.04 -0.06 0.08 -0.04 2.15 2.16 1y1cA16 GLN 11 HB3 0.04 -0.01 0.15 -0.04 2.02 2.16 1y1cA16 GLN 11 HG2 0.03 0.00 0.02 -0.04 2.40 2.41 1y1cA16 GLN 11 HG3 0.04 0.08 -0.02 -0.04 2.39 2.45 1y1cA16 GLN 11 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 1y1cA16 GLN 11 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 1y1cA16 TYR 12 H 0.19 0.89 0.12 -0.55 8.29 8.94 1y1cA16 TYR 12 HA 0.01 -0.02 0.27 -0.75 4.56 4.06 1y1cA16 TYR 12 HB2 0.01 0.06 0.21 -0.04 3.06 3.30 1y1cA16 TYR 12 HB3 0.01 -0.00 0.22 -0.04 2.98 3.17 1y1cA16 TYR 12 HD2 0.01 -0.01 0.05 -0.04 7.15 7.15 1y1cA16 TYR 12 HE2 0.00 -0.02 0.02 -0.04 6.85 6.81 1y1cA16 ASP 13 H -0.00 0.26 0.16 -0.55 8.40 8.28 1y1cA16 ASP 13 HA -0.03 0.18 0.92 -0.75 4.63 4.95 1y1cA16 ASP 13 HB2 0.02 0.12 0.23 -0.04 2.71 3.04 1y1cA16 ASP 13 HB3 -0.00 -0.29 0.33 -0.04 2.70 2.70 1y1cA16 PRO 14 HA -0.12 0.17 -0.15 -0.51 4.44 3.82 1y1cA16 PRO 14 HB2 -0.15 -0.04 -0.21 -0.04 2.28 1.84 1y1cA16 PRO 14 HB3 -0.34 0.00 -0.19 -0.04 2.02 1.46 1y1cA16 PRO 14 HG2 -0.17 -0.03 -0.04 -0.04 2.03 1.75 1y1cA16 PRO 14 HG3 -0.52 0.03 -0.06 -0.04 2.03 1.44 1y1cA16 PRO 14 HD2 -0.18 0.37 -0.26 -0.04 3.68 3.56 1y1cA16 PRO 14 HD3 -0.67 -0.03 -0.35 -0.04 3.65 2.56 1y1cA16 VAL 15 H 0.02 0.67 0.30 -0.55 8.24 8.68 1y1cA16 VAL 15 HA 0.02 -0.02 0.92 -0.75 4.13 4.30 1y1cA16 VAL 15 HB 0.03 -0.04 -0.05 -0.04 2.12 2.02 1y1cA16 VAL 15 HG13 0.01 0.07 -0.01 -0.04 0.97 1.00 1y1cA16 VAL 15 HG23 0.10 -0.00 -0.02 -0.04 0.95 0.99 1y1cA16 CYS 16 H 0.05 0.60 0.58 -0.55 8.50 9.18 1y1cA16 CYS 16 HA 0.01 0.17 0.71 -0.75 4.58 4.71 1y1cA16 CYS 16 HB2 0.19 0.14 0.35 -0.04 2.97 3.61 1y1cA16 CYS 16 HB3 0.01 -0.13 0.14 -0.04 2.97 2.95 1y1cA16 GLY 17 H 0.19 0.76 0.42 -0.55 8.43 9.24 1y1cA16 GLY 17 HA2 0.02 0.01 0.76 -0.51 4.01 4.29 1y1cA16 GLY 17 HA3 0.27 0.07 0.19 -0.51 4.01 4.03 1y1cA16 SER 18 H -0.02 0.50 -0.46 -0.55 8.46 7.93 1y1cA16 SER 18 HA -0.01 -0.03 0.36 -0.75 4.49 4.06 1y1cA16 SER 18 HB2 -0.03 0.14 0.20 -0.04 3.95 4.22 1y1cA16 SER 18 HB3 -0.02 -0.22 0.41 -0.04 3.93 4.06 1y1cA16 ASP 19 H 0.03 0.02 0.41 -0.55 8.40 8.30 1y1cA16 ASP 19 HA 0.03 0.07 0.34 -0.75 4.63 4.32 1y1cA16 ASP 19 HB2 0.07 0.26 0.11 -0.04 2.71 3.11 1y1cA16 ASP 19 HB3 0.13 -0.07 -0.22 -0.04 2.70 2.51 1y1cA16 GLY 20 H 0.03 0.29 0.34 -0.55 8.43 8.55 1y1cA16 GLY 20 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1y1cA16 GLY 20 HA3 -0.00 0.25 0.91 -0.51 4.01 4.66 1y1cA16 ILE 21 H -0.04 0.19 0.20 -0.55 8.25 8.05 1y1cA16 ILE 21 HA -0.21 0.22 0.88 -0.75 4.18 4.32 1y1cA16 ILE 21 HB -0.38 -0.05 -0.03 -0.04 1.89 1.38 1y1cA16 ILE 21 HG12 -0.05 -0.01 -0.69 -0.04 1.49 0.69 1y1cA16 ILE 21 HG13 -0.04 0.01 -0.16 -0.04 1.21 0.98 1y1cA16 ILE 21 HG23 -0.99 -0.02 -0.27 -0.04 0.93 -0.39 1y1cA16 ILE 21 HD13 -0.10 0.07 0.03 -0.04 0.88 0.83 1y1cA16 THR 22 H -0.26 0.24 0.03 -0.55 8.28 7.74 1y1cA16 THR 22 HA -0.16 0.16 0.57 -0.75 4.39 4.20 1y1cA16 THR 22 HB -0.12 -0.00 0.07 -0.04 4.32 4.22 1y1cA16 THR 22 HG23 -0.07 0.03 -0.33 -0.04 1.22 0.81 1y1cA16 TYR 23 H -0.08 0.70 0.17 -0.55 8.29 8.54 1y1cA16 TYR 23 HA -0.03 0.09 0.53 -0.75 4.56 4.40 1y1cA16 TYR 23 HB2 -0.03 0.01 0.08 -0.04 3.06 3.08 1y1cA16 TYR 23 HB3 -0.02 -0.07 -0.06 -0.04 2.98 2.79 1y1cA16 TYR 23 HD2 -0.02 0.14 0.02 -0.04 7.15 7.25 1y1cA16 TYR 23 HE2 -0.02 -0.05 0.03 -0.04 6.85 6.77 1y1cA16 GLY 24 H 0.04 0.24 0.15 -0.55 8.43 8.31 1y1cA16 GLY 24 HA2 -0.16 0.08 0.19 -0.51 4.01 3.61 1y1cA16 GLY 24 HA3 0.02 0.06 0.27 -0.51 4.01 3.85 1y1cA16 ASN 25 H 0.07 -0.01 -0.86 -0.55 8.53 7.18 1y1cA16 ASN 25 HA 0.01 0.54 0.50 -0.75 4.76 5.06 1y1cA16 ASN 25 HB2 0.02 -0.15 0.03 -0.04 2.88 2.73 1y1cA16 ASN 25 HB3 0.02 0.25 0.12 -0.04 2.79 3.14 1y1cA16 ASN 25 HD21 0.06 0.09 -0.39 -0.04 7.03 6.75 1y1cA16 ASN 25 HD22 0.06 0.15 -0.17 -0.04 7.74 7.74 1y1cA16 ALA 26 H 0.01 0.34 0.18 -0.55 8.40 8.38 1y1cA16 ALA 26 HA -0.04 0.07 0.37 -0.75 4.34 3.99 1y1cA16 ALA 26 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 1y1cA16 CYS 27 H -0.00 -0.01 -0.70 -0.55 8.50 7.24 1y1cA16 CYS 27 HA -0.02 0.19 0.53 -0.75 4.58 4.52 1y1cA16 CYS 27 HB2 0.01 -0.09 0.04 -0.04 2.97 2.89 1y1cA16 CYS 27 HB3 0.00 0.04 -0.06 -0.04 2.97 2.92 1y1cA16 MET 28 H 0.02 0.04 -0.06 -0.55 8.47 7.92 1y1cA16 MET 28 HA 0.03 0.05 0.40 -0.75 4.52 4.24 1y1cA16 MET 28 HB2 0.08 -0.03 0.13 -0.04 2.15 2.29 1y1cA16 MET 28 HB3 0.11 0.04 0.01 -0.04 2.03 2.15 1y1cA16 MET 28 HG2 0.04 -0.03 -0.04 -0.04 2.63 2.56 1y1cA16 MET 28 HG3 0.06 -0.07 -0.04 -0.04 2.56 2.47 1y1cA16 MET 28 HE3 0.05 0.06 0.07 -0.04 2.10 2.25 1y1cA16 LEU 29 H -0.03 0.52 -0.49 -0.55 8.37 7.82 1y1cA16 LEU 29 HA -0.51 -0.01 0.36 -0.75 4.35 3.43 1y1cA16 LEU 29 HB2 -0.14 -0.10 0.10 -0.04 1.64 1.46 1y1cA16 LEU 29 HB3 -0.21 0.16 0.04 -0.04 1.64 1.59 1y1cA16 LEU 29 HG -0.37 -0.01 -0.03 -0.04 1.64 1.19 1y1cA16 LEU 29 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 1y1cA16 LEU 29 HD23 -1.64 -0.02 0.00 -0.04 0.89 -0.82 1y1cA16 LEU 30 H -0.08 0.40 -0.05 -0.55 8.37 8.09 1y1cA16 LEU 30 HA -0.08 -0.05 0.39 -0.75 4.35 3.86 1y1cA16 LEU 30 HB2 -0.03 0.19 0.33 -0.04 1.64 2.08 1y1cA16 LEU 30 HB3 -0.03 -0.03 0.13 -0.04 1.64 1.66 1y1cA16 LEU 30 HG -0.05 0.04 0.13 -0.04 1.64 1.71 1y1cA16 LEU 30 HD13 -0.02 -0.04 0.02 -0.04 0.93 0.84 1y1cA16 LEU 30 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.84 1y1cA16 CYS 31 H -0.04 0.34 -0.62 -0.55 8.50 7.63 1y1cA16 CYS 31 HA -0.01 0.05 0.47 -0.75 4.58 4.34 1y1cA16 CYS 31 HB2 0.00 0.11 -0.49 -0.04 2.97 2.55 1y1cA16 CYS 31 HB3 0.02 0.07 0.06 -0.04 2.97 3.07 1y1cA16 ALA 32 H -0.07 0.38 -0.00 -0.55 8.40 8.16 1y1cA16 ALA 32 HA 0.03 0.02 0.47 -0.75 4.34 4.11 1y1cA16 ALA 32 HB3 -0.10 -0.03 0.14 -0.04 1.41 1.37 1y1cA16 SER 33 H -0.13 0.73 0.08 -0.55 8.46 8.60 1y1cA16 SER 33 HA -0.05 0.05 0.38 -0.75 4.49 4.11 1y1cA16 SER 33 HB2 -0.11 -0.02 0.07 -0.04 3.95 3.85 1y1cA16 SER 33 HB3 -0.06 0.08 -0.08 -0.04 3.93 3.83 1y1cA16 ALA 34 H -0.04 0.09 -0.96 -0.55 8.40 6.95 1y1cA16 ALA 34 HA -0.02 0.11 0.61 -0.75 4.34 4.29 1y1cA16 ALA 34 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1y1cA16 ARG 35 H -0.00 0.73 0.11 -0.55 8.46 8.74 1y1cA16 ARG 35 HA 0.00 0.14 0.76 -0.75 4.34 4.49 1y1cA16 ARG 35 HB2 0.01 -0.08 0.09 -0.04 1.90 1.88 1y1cA16 ARG 35 HB3 0.01 0.19 0.17 -0.04 1.80 2.12 1y1cA16 ARG 35 HG2 0.01 0.02 0.12 -0.04 1.67 1.78 1y1cA16 ARG 35 HG3 0.02 -0.10 0.02 -0.04 1.67 1.56 1y1cA16 ARG 35 HD2 0.03 -0.11 -0.08 -0.04 3.22 3.02 1y1cA16 ARG 35 HD3 0.03 0.14 -0.19 -0.04 3.22 3.16 1y1cA16 SER 36 H 0.00 0.38 -0.19 -0.55 8.46 8.10 1y1cA16 SER 36 HA 0.02 0.08 0.67 -0.75 4.49 4.50 1y1cA16 SER 36 HB2 0.04 -0.06 0.14 -0.04 3.95 4.03 1y1cA16 SER 36 HB3 0.01 0.03 0.21 -0.04 3.93 4.14 1y1cA16 ASP 37 H 0.00 0.03 0.12 -0.55 8.40 8.00 1y1cA16 ASP 37 HA -0.00 0.12 0.30 -0.75 4.63 4.30 1y1cA16 ASP 37 HB2 0.01 0.28 -0.24 -0.04 2.71 2.71 1y1cA16 ASP 37 HB3 0.01 -0.08 -0.13 -0.04 2.70 2.45 1y1cA16 THR 38 H 0.01 -0.03 0.17 -0.55 8.28 7.88 1y1cA16 THR 38 HA -0.00 0.28 0.93 -0.75 4.39 4.84 1y1cA16 THR 38 HB 0.00 0.04 0.00 -0.04 4.32 4.33 1y1cA16 THR 38 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 1y1cA16 PRO 39 HA -0.03 0.06 0.48 -0.51 4.44 4.44 1y1cA16 PRO 39 HB2 -0.02 0.04 0.15 -0.04 2.28 2.41 1y1cA16 PRO 39 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1y1cA16 PRO 39 HG2 -0.01 0.00 0.14 -0.04 2.03 2.13 1y1cA16 PRO 39 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 1y1cA16 PRO 39 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1y1cA16 PRO 39 HD3 -0.01 0.23 0.22 -0.04 3.65 4.05 1y1cA16 ILE 40 H -0.05 0.21 0.24 -0.55 8.25 8.11 1y1cA16 ILE 40 HA -0.01 0.25 0.31 -0.75 4.18 3.99 1y1cA16 ILE 40 HB -0.01 -0.17 -0.17 -0.04 1.89 1.50 1y1cA16 ILE 40 HG12 -0.14 0.01 -0.09 -0.04 1.49 1.23 1y1cA16 ILE 40 HG13 -0.37 -0.10 -0.11 -0.04 1.21 0.59 1y1cA16 ILE 40 HG23 0.04 0.05 -0.05 -0.04 0.93 0.94 1y1cA16 ILE 40 HD13 -0.22 0.03 0.03 -0.04 0.88 0.68 1y1cA16 GLU 41 H -0.01 0.24 0.12 -0.55 8.60 8.41 1y1cA16 GLU 41 HA -0.04 0.17 0.94 -0.75 4.29 4.60 1y1cA16 GLU 41 HB2 -0.02 -0.01 0.18 -0.04 2.09 2.20 1y1cA16 GLU 41 HB3 -0.03 0.06 0.13 -0.04 1.99 2.11 1y1cA16 GLU 41 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.30 1y1cA16 GLU 41 HG3 -0.02 0.24 -0.25 -0.04 2.34 2.27 1y1cA16 LEU 42 H -0.05 0.19 0.04 -0.55 8.37 7.99 1y1cA16 LEU 42 HA -0.04 -0.01 0.43 -0.75 4.35 3.98 1y1cA16 LEU 42 HB2 -0.04 0.03 0.09 -0.04 1.64 1.68 1y1cA16 LEU 42 HB3 -0.04 0.05 -0.14 -0.04 1.64 1.47 1y1cA16 LEU 42 HG -0.03 0.02 -0.03 -0.04 1.64 1.55 1y1cA16 LEU 42 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.70 1y1cA16 LEU 42 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.60 1y1cA16 VAL 43 H -0.18 0.40 0.37 -0.55 8.24 8.28 1y1cA16 VAL 43 HA -0.13 0.21 0.88 -0.75 4.13 4.35 1y1cA16 VAL 43 HB -0.21 0.10 -0.04 -0.04 2.12 1.93 1y1cA16 VAL 43 HG13 -1.06 -0.03 -0.09 -0.04 0.97 -0.26 1y1cA16 VAL 43 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 1y1cA16 HIS 44 H -0.35 0.34 0.30 -0.55 8.41 8.15 1y1cA16 HIS 44 HA 0.00 0.17 0.74 -0.75 4.63 4.79 1y1cA16 HIS 44 HB2 -0.00 -0.09 -0.05 -0.04 3.26 3.08 1y1cA16 HIS 44 HB3 0.00 0.13 0.05 -0.04 3.20 3.33 1y1cA16 HIS 44 HD2 0.00 0.22 -0.27 -0.04 6.97 6.88 1y1cA16 HIS 44 HE1 0.00 0.04 -0.07 -0.04 7.75 7.67 1y1cA16 LYS 45 H 0.06 0.24 0.06 -0.55 8.42 8.22 1y1cA16 LYS 45 HA 0.02 -0.02 0.53 -0.75 4.32 4.10 1y1cA16 LYS 45 HB2 0.02 0.04 0.21 -0.04 1.87 2.09 1y1cA16 LYS 45 HB3 0.01 0.05 0.11 -0.04 1.79 1.92 1y1cA16 LYS 45 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 1y1cA16 LYS 45 HG3 0.02 -0.09 0.03 -0.04 1.46 1.38 1y1cA16 LYS 45 HD2 0.01 0.02 0.00 -0.04 1.69 1.69 1y1cA16 LYS 45 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1y1cA16 LYS 45 HE2 0.01 0.02 0.05 -0.04 2.99 3.03 1y1cA16 LYS 45 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1y1cA16 GLY 46 H 0.06 0.44 0.43 -0.55 8.43 8.81 1y1cA16 GLY 46 HA2 -0.02 0.23 0.41 -0.51 4.01 4.13 1y1cA16 GLY 46 HA3 0.02 -0.05 0.31 -0.51 4.01 3.78 1y1cA16 ARG 47 H -0.01 0.18 0.04 -0.55 8.46 8.12 1y1cA16 ARG 47 HA -0.02 0.13 0.64 -0.75 4.34 4.34 1y1cA16 ARG 47 HB2 -0.02 0.01 0.18 -0.04 1.90 2.04 1y1cA16 ARG 47 HB3 -0.02 0.04 0.13 -0.04 1.80 1.91 1y1cA16 ARG 47 HG2 -0.06 0.01 -0.14 -0.04 1.67 1.44 1y1cA16 ARG 47 HG3 -0.03 0.01 0.03 -0.04 1.67 1.64 1y1cA16 ARG 47 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1y1cA16 ARG 47 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1y1cA16 CYS 48 H 0.10 0.37 -0.53 -0.55 8.50 7.89 1y1cA16 CYS 48 HA -0.05 0.02 0.07 -0.75 4.58 3.88 1y1cA16 CYS 48 HB2 0.02 0.05 -0.41 -0.04 2.97 2.59 1y1cA16 CYS 48 HB3 -0.03 0.05 -0.00 -0.04 2.97 2.94