============================================================================= 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 0.355 -11.618 -4.792 -99.200 -91.000 TYR 23 0.840 -1.853 0.824 -2.595 -99.200 -91.000 HIS 44 0.900 -10.401 -2.195 3.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y1bA4 LYS 1 HA -0.02 -0.04 0.19 -0.75 4.32 3.70 1y1bA4 LYS 1 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.86 1y1bA4 LYS 1 HB3 -0.01 0.03 0.14 -0.04 1.79 1.90 1y1bA4 LYS 1 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1y1bA4 LYS 1 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 1y1bA4 LYS 1 HD2 -0.01 0.01 0.05 -0.04 1.69 1.69 1y1bA4 LYS 1 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.64 1y1bA4 LYS 1 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1y1bA4 LYS 1 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 1y1bA4 PRO 2 HA -0.02 0.07 0.40 -0.51 4.44 4.38 1y1bA4 PRO 2 HB2 -0.02 0.01 0.09 -0.04 2.28 2.32 1y1bA4 PRO 2 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1y1bA4 PRO 2 HG2 -0.03 -0.02 -0.08 -0.04 2.03 1.86 1y1bA4 PRO 2 HG3 -0.02 -0.02 0.02 -0.04 2.03 1.97 1y1bA4 PRO 2 HD2 -0.02 0.06 0.13 -0.04 3.68 3.81 1y1bA4 PRO 2 HD3 -0.02 0.16 0.12 -0.04 3.65 3.87 1y1bA4 ASP 3 H -0.02 0.20 0.15 -0.55 8.40 8.18 1y1bA4 ASP 3 HA -0.03 0.16 0.61 -0.75 4.63 4.61 1y1bA4 ASP 3 HB2 -0.02 -0.00 -0.18 -0.04 2.71 2.47 1y1bA4 ASP 3 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.66 1y1bA4 CYS 4 H -0.03 0.17 0.07 -0.55 8.50 8.16 1y1bA4 CYS 4 HA -0.03 -0.08 -0.25 -0.75 4.58 3.46 1y1bA4 CYS 4 HB2 -0.02 -0.11 -0.07 -0.04 2.97 2.73 1y1bA4 CYS 4 HB3 -0.02 -0.03 0.03 -0.04 2.97 2.91 1y1bA4 PRO 5 HA -0.02 0.24 0.54 -0.51 4.44 4.70 1y1bA4 PRO 5 HB2 -0.01 0.04 0.06 -0.04 2.28 2.33 1y1bA4 PRO 5 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 1y1bA4 PRO 5 HG2 -0.02 -0.15 -0.12 -0.04 2.03 1.70 1y1bA4 PRO 5 HG3 -0.03 0.01 0.12 -0.04 2.03 2.09 1y1bA4 PRO 5 HD2 -0.02 -0.00 0.00 -0.04 3.68 3.62 1y1bA4 PRO 5 HD3 -0.03 0.05 0.06 -0.04 3.65 3.68 1y1bA4 LEU 6 H -0.01 0.23 -0.75 -0.55 8.37 7.29 1y1bA4 LEU 6 HA -0.01 -0.03 0.21 -0.75 4.35 3.77 1y1bA4 LEU 6 HB2 -0.01 0.00 -0.20 -0.04 1.64 1.39 1y1bA4 LEU 6 HB3 -0.01 0.05 0.18 -0.04 1.64 1.82 1y1bA4 LEU 6 HG -0.01 0.00 -0.01 -0.04 1.64 1.59 1y1bA4 LEU 6 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1y1bA4 LEU 6 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1y1bA4 ILE 7 H -0.01 -0.07 -0.36 -0.55 8.25 7.27 1y1bA4 ILE 7 HA -0.01 -0.15 0.27 -0.75 4.18 3.55 1y1bA4 ILE 7 HB -0.00 0.31 0.11 -0.04 1.89 2.26 1y1bA4 ILE 7 HG12 -0.00 0.00 -0.07 -0.04 1.49 1.38 1y1bA4 ILE 7 HG13 -0.01 -0.06 -0.06 -0.04 1.21 1.04 1y1bA4 ILE 7 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1y1bA4 ILE 7 HD13 -0.00 0.02 -0.25 -0.04 0.88 0.60 1y1bA4 CYS 8 H -0.01 -0.05 -0.04 -0.55 8.50 7.86 1y1bA4 CYS 8 HA -0.01 0.30 0.70 -0.75 4.58 4.82 1y1bA4 CYS 8 HB2 -0.01 -0.07 0.04 -0.04 2.97 2.89 1y1bA4 CYS 8 HB3 -0.01 -0.14 0.08 -0.04 2.97 2.86 1y1bA4 THR 9 H -0.01 0.12 0.07 -0.55 8.28 7.91 1y1bA4 THR 9 HA 0.00 0.16 0.34 -0.75 4.39 4.14 1y1bA4 THR 9 HB 0.01 0.34 -0.07 -0.04 4.32 4.55 1y1bA4 THR 9 HG23 0.01 -0.03 -0.19 -0.04 1.22 0.96 1y1bA4 MET 10 H 0.02 0.08 0.13 -0.55 8.47 8.16 1y1bA4 MET 10 HA -0.01 0.22 0.86 -0.75 4.52 4.83 1y1bA4 MET 10 HB2 0.04 -0.02 0.14 -0.04 2.15 2.27 1y1bA4 MET 10 HB3 0.08 -0.00 -0.02 -0.04 2.03 2.05 1y1bA4 MET 10 HG2 0.05 0.02 0.01 -0.04 2.63 2.67 1y1bA4 MET 10 HG3 0.02 0.04 -0.13 -0.04 2.56 2.45 1y1bA4 MET 10 HE3 0.05 0.01 -0.01 -0.04 2.10 2.10 1y1bA4 GLN 11 H 0.03 -0.00 0.11 -0.55 8.47 8.07 1y1bA4 GLN 11 HA 0.06 0.04 0.31 -0.75 4.36 4.02 1y1bA4 GLN 11 HB2 0.02 -0.10 -0.05 -0.04 2.15 1.98 1y1bA4 GLN 11 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1y1bA4 GLN 11 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 1y1bA4 GLN 11 HG3 0.04 0.05 0.04 -0.04 2.39 2.47 1y1bA4 GLN 11 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 1y1bA4 GLN 11 HE22 0.01 0.05 -0.00 -0.04 7.69 7.71 1y1bA4 TYR 12 H 0.20 -0.06 -0.21 -0.55 8.29 7.66 1y1bA4 TYR 12 HA 0.02 0.10 0.47 -0.75 4.56 4.39 1y1bA4 TYR 12 HB2 0.01 -0.08 0.15 -0.04 3.06 3.10 1y1bA4 TYR 12 HB3 0.01 0.01 0.18 -0.04 2.98 3.14 1y1bA4 TYR 12 HD2 0.01 -0.02 0.00 -0.04 7.15 7.10 1y1bA4 TYR 12 HE2 0.00 -0.01 0.01 -0.04 6.85 6.81 1y1bA4 ASP 13 H -0.06 0.70 0.43 -0.55 8.40 8.93 1y1bA4 ASP 13 HA 0.06 0.13 0.84 -0.75 4.63 4.91 1y1bA4 ASP 13 HB2 0.03 0.17 0.07 -0.04 2.71 2.94 1y1bA4 ASP 13 HB3 0.01 -0.27 0.34 -0.04 2.70 2.75 1y1bA4 PRO 14 HA -0.02 0.21 -0.15 -0.51 4.44 3.97 1y1bA4 PRO 14 HB2 0.03 -0.05 -0.15 -0.04 2.28 2.07 1y1bA4 PRO 14 HB3 0.00 0.03 -0.15 -0.04 2.02 1.86 1y1bA4 PRO 14 HG2 0.09 -0.04 -0.07 -0.04 2.03 1.98 1y1bA4 PRO 14 HG3 0.20 0.03 -0.06 -0.04 2.03 2.17 1y1bA4 PRO 14 HD2 0.14 0.31 -0.44 -0.04 3.68 3.64 1y1bA4 PRO 14 HD3 0.00 0.04 -0.12 -0.04 3.65 3.52 1y1bA4 VAL 15 H 0.06 0.56 0.38 -0.55 8.24 8.69 1y1bA4 VAL 15 HA 0.07 -0.05 0.91 -0.75 4.13 4.30 1y1bA4 VAL 15 HB 0.06 0.06 0.07 -0.04 2.12 2.27 1y1bA4 VAL 15 HG13 0.04 -0.04 0.02 -0.04 0.97 0.95 1y1bA4 VAL 15 HG23 0.13 -0.03 -0.05 -0.04 0.95 0.96 1y1bA4 CYS 16 H 0.09 0.27 0.44 -0.55 8.50 8.75 1y1bA4 CYS 16 HA -0.00 0.31 0.87 -0.75 4.58 5.00 1y1bA4 CYS 16 HB2 0.23 -0.05 0.28 -0.04 2.97 3.39 1y1bA4 CYS 16 HB3 0.13 -0.12 0.15 -0.04 2.97 3.10 1y1bA4 GLY 17 H 0.13 0.70 0.52 -0.55 8.43 9.23 1y1bA4 GLY 17 HA2 0.06 -0.03 1.18 -0.51 4.01 4.70 1y1bA4 GLY 17 HA3 0.33 0.08 0.42 -0.51 4.01 4.33 1y1bA4 SER 18 H -0.00 0.23 -0.28 -0.55 8.46 7.86 1y1bA4 SER 18 HA -0.00 -0.02 0.34 -0.75 4.49 4.06 1y1bA4 SER 18 HB2 -0.03 0.05 -0.02 -0.04 3.95 3.92 1y1bA4 SER 18 HB3 -0.01 -0.12 0.06 -0.04 3.93 3.81 1y1bA4 ASP 19 H 0.03 0.03 0.43 -0.55 8.40 8.34 1y1bA4 ASP 19 HA 0.03 0.07 0.38 -0.75 4.63 4.36 1y1bA4 ASP 19 HB2 0.11 0.04 -0.46 -0.04 2.71 2.36 1y1bA4 ASP 19 HB3 0.12 -0.04 -0.13 -0.04 2.70 2.61 1y1bA4 GLY 20 H 0.04 0.35 0.39 -0.55 8.43 8.65 1y1bA4 GLY 20 HA2 0.01 -0.00 0.33 -0.51 4.01 3.83 1y1bA4 GLY 20 HA3 0.00 0.25 0.97 -0.51 4.01 4.72 1y1bA4 ILE 21 H -0.04 0.20 0.29 -0.55 8.25 8.15 1y1bA4 ILE 21 HA -0.19 0.23 0.86 -0.75 4.18 4.32 1y1bA4 ILE 21 HB -0.53 -0.03 -0.04 -0.04 1.89 1.25 1y1bA4 ILE 21 HG12 -0.09 0.34 -0.33 -0.04 1.49 1.37 1y1bA4 ILE 21 HG13 -0.00 -0.02 -0.41 -0.04 1.21 0.73 1y1bA4 ILE 21 HG23 -0.65 -0.00 -0.22 -0.04 0.93 0.02 1y1bA4 ILE 21 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1y1bA4 THR 22 H -0.29 0.23 0.04 -0.55 8.28 7.71 1y1bA4 THR 22 HA -0.17 0.21 0.63 -0.75 4.39 4.31 1y1bA4 THR 22 HB -0.09 -0.00 0.09 -0.04 4.32 4.27 1y1bA4 THR 22 HG23 -0.02 -0.01 -0.38 -0.04 1.22 0.77 1y1bA4 TYR 23 H -0.15 0.71 0.13 -0.55 8.29 8.43 1y1bA4 TYR 23 HA -0.04 0.09 0.56 -0.75 4.56 4.42 1y1bA4 TYR 23 HB2 -0.03 0.02 0.02 -0.04 3.06 3.03 1y1bA4 TYR 23 HB3 -0.04 -0.05 -0.07 -0.04 2.98 2.79 1y1bA4 TYR 23 HD2 -0.02 0.12 -0.00 -0.04 7.15 7.20 1y1bA4 TYR 23 HE2 -0.02 0.00 0.02 -0.04 6.85 6.81 1y1bA4 GLY 24 H 0.01 0.20 0.15 -0.55 8.43 8.24 1y1bA4 GLY 24 HA2 -0.24 0.06 0.25 -0.51 4.01 3.57 1y1bA4 GLY 24 HA3 -0.16 0.06 0.32 -0.51 4.01 3.72 1y1bA4 ASN 25 H 0.04 -0.02 -0.89 -0.55 8.53 7.12 1y1bA4 ASN 25 HA 0.01 0.41 0.44 -0.75 4.76 4.86 1y1bA4 ASN 25 HB2 -0.01 -0.11 0.05 -0.04 2.88 2.77 1y1bA4 ASN 25 HB3 -0.03 0.46 0.09 -0.04 2.79 3.28 1y1bA4 ASN 25 HD21 -0.06 0.42 -0.41 -0.04 7.03 6.93 1y1bA4 ASN 25 HD22 -0.04 0.12 -0.12 -0.04 7.74 7.66 1y1bA4 ALA 26 H 0.01 0.34 0.17 -0.55 8.40 8.38 1y1bA4 ALA 26 HA -0.02 0.09 0.36 -0.75 4.34 4.01 1y1bA4 ALA 26 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1y1bA4 CYS 27 H -0.01 0.06 -0.60 -0.55 8.50 7.39 1y1bA4 CYS 27 HA -0.03 0.18 0.48 -0.75 4.58 4.45 1y1bA4 CYS 27 HB2 -0.02 -0.03 -0.01 -0.04 2.97 2.88 1y1bA4 CYS 27 HB3 -0.02 -0.00 -0.06 -0.04 2.97 2.85 1y1bA4 MET 28 H -0.02 0.23 -0.16 -0.55 8.47 7.97 1y1bA4 MET 28 HA -0.03 0.07 0.37 -0.75 4.52 4.18 1y1bA4 MET 28 HB2 0.02 0.04 0.10 -0.04 2.15 2.26 1y1bA4 MET 28 HB3 0.02 0.02 0.04 -0.04 2.03 2.07 1y1bA4 MET 28 HG2 -0.02 -0.03 0.00 -0.04 2.63 2.54 1y1bA4 MET 28 HG3 -0.03 0.03 -0.05 -0.04 2.56 2.48 1y1bA4 MET 28 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 1y1bA4 LEU 29 H -0.10 0.25 -0.70 -0.55 8.37 7.27 1y1bA4 LEU 29 HA -0.43 0.09 0.50 -0.75 4.35 3.75 1y1bA4 LEU 29 HB2 -0.19 0.09 0.07 -0.04 1.64 1.57 1y1bA4 LEU 29 HB3 -0.26 0.08 -0.11 -0.04 1.64 1.31 1y1bA4 LEU 29 HG -0.89 -0.04 -0.05 -0.04 1.64 0.62 1y1bA4 LEU 29 HD13 -0.19 0.03 -0.10 -0.04 0.93 0.62 1y1bA4 LEU 29 HD23 -1.54 -0.02 -0.02 -0.04 0.89 -0.73 1y1bA4 LEU 30 H -0.10 0.41 -0.08 -0.55 8.37 8.05 1y1bA4 LEU 30 HA -0.08 0.08 0.18 -0.75 4.35 3.77 1y1bA4 LEU 30 HB2 -0.05 0.08 0.02 -0.04 1.64 1.66 1y1bA4 LEU 30 HB3 -0.04 0.05 -0.73 -0.04 1.64 0.88 1y1bA4 LEU 30 HG -0.06 0.11 0.06 -0.04 1.64 1.72 1y1bA4 LEU 30 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1y1bA4 LEU 30 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 1y1bA4 GLY 31 H -0.07 0.27 -0.73 -0.55 8.43 7.36 1y1bA4 GLY 31 HA2 -0.04 0.02 0.50 -0.51 4.01 3.98 1y1bA4 GLY 31 HA3 -0.04 0.04 0.24 -0.51 4.01 3.74 1y1bA4 ALA 32 H -0.10 0.26 -0.30 -0.55 8.40 7.71 1y1bA4 ALA 32 HA -0.04 0.11 0.57 -0.75 4.34 4.23 1y1bA4 ALA 32 HB3 -0.12 -0.01 0.13 -0.04 1.41 1.37 1y1bA4 SER 33 H -0.13 0.77 0.11 -0.55 8.46 8.65 1y1bA4 SER 33 HA -0.06 0.01 0.36 -0.75 4.49 4.05 1y1bA4 SER 33 HB2 -0.08 -0.23 0.13 -0.04 3.95 3.74 1y1bA4 SER 33 HB3 -0.11 0.03 -0.04 -0.04 3.93 3.77 1y1bA4 CYS 34 H -0.05 0.21 -0.62 -0.55 8.50 7.49 1y1bA4 CYS 34 HA -0.03 0.15 0.56 -0.75 4.58 4.51 1y1bA4 CYS 34 HB2 -0.02 -0.02 0.13 -0.04 2.97 3.01 1y1bA4 CYS 34 HB3 -0.04 0.12 0.21 -0.04 2.97 3.23 1y1bA4 ARG 35 H -0.03 0.19 -0.36 -0.55 8.46 7.71 1y1bA4 ARG 35 HA -0.01 0.15 0.77 -0.75 4.34 4.49 1y1bA4 ARG 35 HB2 -0.02 0.13 0.20 -0.04 1.90 2.17 1y1bA4 ARG 35 HB3 -0.01 -0.07 0.19 -0.04 1.80 1.87 1y1bA4 ARG 35 HG2 -0.02 0.14 0.12 -0.04 1.67 1.87 1y1bA4 ARG 35 HG3 -0.01 -0.10 0.06 -0.04 1.67 1.58 1y1bA4 ARG 35 HD2 -0.02 0.01 -0.61 -0.04 3.22 2.57 1y1bA4 ARG 35 HD3 -0.01 -0.09 -0.06 -0.04 3.22 3.02 1y1bA4 SER 36 H -0.02 0.09 -0.52 -0.55 8.46 7.47 1y1bA4 SER 36 HA -0.00 0.12 0.75 -0.75 4.49 4.60 1y1bA4 SER 36 HB2 -0.01 0.10 0.04 -0.04 3.95 4.03 1y1bA4 SER 36 HB3 -0.02 -0.10 0.16 -0.04 3.93 3.93 1y1bA4 ASP 37 H -0.01 0.01 0.06 -0.55 8.40 7.92 1y1bA4 ASP 37 HA -0.01 0.11 0.33 -0.75 4.63 4.31 1y1bA4 ASP 37 HB2 -0.00 0.28 -0.16 -0.04 2.71 2.79 1y1bA4 ASP 37 HB3 -0.00 -0.07 -0.11 -0.04 2.70 2.47 1y1bA4 THR 38 H -0.01 0.00 0.12 -0.55 8.28 7.84 1y1bA4 THR 38 HA -0.01 0.29 0.97 -0.75 4.39 4.89 1y1bA4 THR 38 HB 0.00 -0.06 0.15 -0.04 4.32 4.37 1y1bA4 THR 38 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 1y1bA4 PRO 39 HA -0.03 -0.01 0.36 -0.51 4.44 4.25 1y1bA4 PRO 39 HB2 -0.02 -0.01 0.21 -0.04 2.28 2.42 1y1bA4 PRO 39 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1y1bA4 PRO 39 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 1y1bA4 PRO 39 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 1y1bA4 PRO 39 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1y1bA4 PRO 39 HD3 -0.01 0.32 0.03 -0.04 3.65 3.95 1y1bA4 ILE 40 H -0.04 0.00 0.35 -0.55 8.25 8.01 1y1bA4 ILE 40 HA -0.01 0.13 0.43 -0.75 4.18 3.97 1y1bA4 ILE 40 HB 0.00 0.01 0.10 -0.04 1.89 1.96 1y1bA4 ILE 40 HG12 -0.11 -0.03 -0.13 -0.04 1.49 1.17 1y1bA4 ILE 40 HG13 -0.19 -0.02 -0.15 -0.04 1.21 0.81 1y1bA4 ILE 40 HG23 0.00 -0.00 0.10 -0.04 0.93 0.98 1y1bA4 ILE 40 HD13 -0.22 -0.02 -0.02 -0.04 0.88 0.58 1y1bA4 GLU 41 H -0.01 0.30 0.22 -0.55 8.60 8.57 1y1bA4 GLU 41 HA -0.04 0.25 0.83 -0.75 4.29 4.58 1y1bA4 GLU 41 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 1y1bA4 GLU 41 HB3 -0.03 -0.03 0.16 -0.04 1.99 2.06 1y1bA4 GLU 41 HG2 -0.02 0.13 0.08 -0.04 2.34 2.48 1y1bA4 GLU 41 HG3 -0.02 0.09 -0.11 -0.04 2.34 2.25 1y1bA4 LEU 42 H -0.03 0.29 0.20 -0.55 8.37 8.28 1y1bA4 LEU 42 HA -0.02 0.11 1.11 -0.75 4.35 4.80 1y1bA4 LEU 42 HB2 -0.03 0.01 0.03 -0.04 1.64 1.61 1y1bA4 LEU 42 HB3 -0.03 0.05 -0.10 -0.04 1.64 1.53 1y1bA4 LEU 42 HG -0.00 -0.02 -0.07 -0.04 1.64 1.50 1y1bA4 LEU 42 HD13 0.01 -0.05 -0.16 -0.04 0.93 0.69 1y1bA4 LEU 42 HD23 0.00 0.02 -0.13 -0.04 0.89 0.75 1y1bA4 VAL 43 H -0.15 0.59 0.39 -0.55 8.24 8.53 1y1bA4 VAL 43 HA -0.17 0.23 1.00 -0.75 4.13 4.43 1y1bA4 VAL 43 HB -1.39 0.01 -0.04 -0.04 2.12 0.66 1y1bA4 VAL 43 HG13 -0.12 0.00 -0.03 -0.04 0.97 0.78 1y1bA4 VAL 43 HG23 -0.31 -0.05 -0.07 -0.04 0.95 0.48 1y1bA4 HIS 44 H -0.35 0.38 0.36 -0.55 8.41 8.26 1y1bA4 HIS 44 HA 0.02 0.24 0.91 -0.75 4.63 5.04 1y1bA4 HIS 44 HB2 0.01 -0.13 -0.04 -0.04 3.26 3.07 1y1bA4 HIS 44 HB3 0.01 0.09 0.05 -0.04 3.20 3.30 1y1bA4 HIS 44 HD2 0.01 0.15 -0.22 -0.04 6.97 6.86 1y1bA4 HIS 44 HE1 0.01 0.04 -0.05 -0.04 7.75 7.70 1y1bA4 LYS 45 H 0.10 0.22 0.07 -0.55 8.42 8.26 1y1bA4 LYS 45 HA 0.06 0.11 0.74 -0.75 4.32 4.48 1y1bA4 LYS 45 HB2 0.04 0.02 0.19 -0.04 1.87 2.08 1y1bA4 LYS 45 HB3 0.04 0.05 0.16 -0.04 1.79 1.99 1y1bA4 LYS 45 HG2 0.03 -0.00 -0.07 -0.04 1.46 1.37 1y1bA4 LYS 45 HG3 0.04 -0.00 -0.02 -0.04 1.46 1.43 1y1bA4 LYS 45 HD2 0.03 0.02 0.04 -0.04 1.69 1.73 1y1bA4 LYS 45 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1y1bA4 LYS 45 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1y1bA4 LYS 45 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1y1bA4 GLY 46 H 0.10 0.14 -0.22 -0.55 8.43 7.90 1y1bA4 GLY 46 HA2 0.05 0.18 0.28 -0.51 4.01 4.00 1y1bA4 GLY 46 HA3 0.05 -0.03 0.33 -0.51 4.01 3.85 1y1bA4 ARG 47 H 0.03 0.17 0.04 -0.55 8.46 8.15 1y1bA4 ARG 47 HA 0.02 0.15 0.53 -0.75 4.34 4.29 1y1bA4 ARG 47 HB2 0.01 0.00 0.20 -0.04 1.90 2.07 1y1bA4 ARG 47 HB3 0.01 0.03 0.12 -0.04 1.80 1.93 1y1bA4 ARG 47 HG2 0.04 0.04 -0.02 -0.04 1.67 1.69 1y1bA4 ARG 47 HG3 0.03 -0.04 0.09 -0.04 1.67 1.71 1y1bA4 ARG 47 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 1y1bA4 ARG 47 HD3 0.01 0.00 0.04 -0.04 3.22 3.24 1y1bA4 CYS 48 H 0.08 0.48 -0.49 -0.55 8.50 8.03 1y1bA4 CYS 48 HA -0.00 -0.01 0.09 -0.75 4.58 3.90 1y1bA4 CYS 48 HB2 0.02 0.03 -0.45 -0.04 2.97 2.53 1y1bA4 CYS 48 HB3 -0.03 0.05 0.01 -0.04 2.97 2.96