============================================================================= 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 1.555 -10.053 -5.581 -99.200 -91.000 TYR 23 0.840 -1.813 1.143 -2.579 -99.200 -91.000 HIS 44 0.900 -10.269 -1.913 4.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y1bA6 LYS 1 HA -0.02 -0.09 0.22 -0.75 4.32 3.67 1y1bA6 LYS 1 HB2 -0.02 0.06 -0.01 -0.04 1.87 1.86 1y1bA6 LYS 1 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 1y1bA6 LYS 1 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.42 1y1bA6 LYS 1 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.43 1y1bA6 LYS 1 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1y1bA6 LYS 1 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1y1bA6 LYS 1 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1y1bA6 LYS 1 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1y1bA6 PRO 2 HA -0.02 0.05 0.33 -0.51 4.44 4.29 1y1bA6 PRO 2 HB2 -0.04 0.00 0.18 -0.04 2.28 2.38 1y1bA6 PRO 2 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.07 1y1bA6 PRO 2 HG2 -0.05 0.07 -0.01 -0.04 2.03 1.99 1y1bA6 PRO 2 HG3 -0.04 -0.03 0.07 -0.04 2.03 1.98 1y1bA6 PRO 2 HD2 -0.03 0.12 0.17 -0.04 3.68 3.89 1y1bA6 PRO 2 HD3 -0.03 0.07 0.14 -0.04 3.65 3.80 1y1bA6 ASP 3 H -0.03 0.16 0.16 -0.55 8.40 8.14 1y1bA6 ASP 3 HA -0.03 0.07 0.35 -0.75 4.63 4.26 1y1bA6 ASP 3 HB2 -0.02 -0.13 0.19 -0.04 2.71 2.71 1y1bA6 ASP 3 HB3 -0.02 0.28 -0.20 -0.04 2.70 2.72 1y1bA6 CYS 4 H -0.02 0.06 0.10 -0.55 8.50 8.09 1y1bA6 CYS 4 HA -0.02 0.08 0.41 -0.75 4.58 4.29 1y1bA6 CYS 4 HB2 -0.01 0.01 0.01 -0.04 2.97 2.93 1y1bA6 CYS 4 HB3 -0.01 0.02 0.17 -0.04 2.97 3.11 1y1bA6 PRO 5 HA -0.02 0.17 0.54 -0.51 4.44 4.62 1y1bA6 PRO 5 HB2 -0.01 -0.19 0.08 -0.04 2.28 2.12 1y1bA6 PRO 5 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1y1bA6 PRO 5 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 1y1bA6 PRO 5 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1y1bA6 PRO 5 HD2 -0.01 0.12 0.20 -0.04 3.68 3.96 1y1bA6 PRO 5 HD3 -0.02 0.28 0.37 -0.04 3.65 4.25 1y1bA6 LEU 6 H -0.01 -0.01 0.01 -0.55 8.37 7.81 1y1bA6 LEU 6 HA -0.00 0.12 0.40 -0.75 4.35 4.12 1y1bA6 LEU 6 HB2 -0.00 0.01 0.13 -0.04 1.64 1.74 1y1bA6 LEU 6 HB3 -0.01 0.19 -0.23 -0.04 1.64 1.56 1y1bA6 LEU 6 HG -0.00 0.01 -0.20 -0.04 1.64 1.41 1y1bA6 LEU 6 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1y1bA6 LEU 6 HD23 -0.01 -0.03 -0.27 -0.04 0.89 0.54 1y1bA6 ILE 7 H -0.00 0.04 0.03 -0.55 8.25 7.78 1y1bA6 ILE 7 HA 0.01 -0.07 0.31 -0.75 4.18 3.68 1y1bA6 ILE 7 HB 0.00 0.27 0.02 -0.04 1.89 2.14 1y1bA6 ILE 7 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1y1bA6 ILE 7 HG13 0.00 -0.08 -0.17 -0.04 1.21 0.93 1y1bA6 ILE 7 HG23 0.01 0.00 -0.14 -0.04 0.93 0.76 1y1bA6 ILE 7 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 1y1bA6 CYS 8 H 0.00 -0.02 0.00 -0.55 8.50 7.93 1y1bA6 CYS 8 HA 0.00 0.27 0.61 -0.75 4.58 4.70 1y1bA6 CYS 8 HB2 -0.01 -0.10 0.06 -0.04 2.97 2.88 1y1bA6 CYS 8 HB3 -0.00 -0.02 0.07 -0.04 2.97 2.98 1y1bA6 THR 9 H 0.01 0.11 0.11 -0.55 8.28 7.97 1y1bA6 THR 9 HA 0.02 0.18 0.45 -0.75 4.39 4.28 1y1bA6 THR 9 HB 0.01 0.26 -0.16 -0.04 4.32 4.40 1y1bA6 THR 9 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1y1bA6 MET 10 H 0.03 0.25 0.07 -0.55 8.47 8.28 1y1bA6 MET 10 HA 0.08 0.17 0.72 -0.75 4.52 4.75 1y1bA6 MET 10 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 1y1bA6 MET 10 HB3 0.06 0.05 0.16 -0.04 2.03 2.25 1y1bA6 MET 10 HG2 0.06 0.04 0.07 -0.04 2.63 2.76 1y1bA6 MET 10 HG3 0.11 -0.00 0.10 -0.04 2.56 2.73 1y1bA6 MET 10 HE3 0.03 0.02 -0.01 -0.04 2.10 2.09 1y1bA6 GLN 11 H 0.05 0.04 -0.63 -0.55 8.47 7.39 1y1bA6 GLN 11 HA 0.07 0.16 0.56 -0.75 4.36 4.40 1y1bA6 GLN 11 HB2 0.03 -0.09 0.05 -0.04 2.15 2.11 1y1bA6 GLN 11 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 1y1bA6 GLN 11 HG2 0.04 0.06 0.01 -0.04 2.40 2.47 1y1bA6 GLN 11 HG3 0.03 -0.02 -0.00 -0.04 2.39 2.35 1y1bA6 GLN 11 HE21 0.02 -0.04 0.01 -0.04 6.97 6.91 1y1bA6 GLN 11 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 1y1bA6 TYR 12 H 0.24 0.51 -0.21 -0.55 8.29 8.28 1y1bA6 TYR 12 HA 0.02 -0.03 0.30 -0.75 4.56 4.09 1y1bA6 TYR 12 HB2 0.01 0.02 0.17 -0.04 3.06 3.21 1y1bA6 TYR 12 HB3 0.01 0.02 0.15 -0.04 2.98 3.12 1y1bA6 TYR 12 HD2 0.01 0.02 0.03 -0.04 7.15 7.16 1y1bA6 TYR 12 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1y1bA6 ASP 13 H -0.08 0.35 0.20 -0.55 8.40 8.32 1y1bA6 ASP 13 HA 0.02 0.18 0.92 -0.75 4.63 5.00 1y1bA6 ASP 13 HB2 0.01 0.14 0.14 -0.04 2.71 2.96 1y1bA6 ASP 13 HB3 -0.00 -0.25 0.30 -0.04 2.70 2.70 1y1bA6 PRO 14 HA -0.10 0.17 -0.06 -0.51 4.44 3.95 1y1bA6 PRO 14 HB2 -0.02 -0.03 -0.15 -0.04 2.28 2.04 1y1bA6 PRO 14 HB3 -0.09 -0.00 -0.16 -0.04 2.02 1.73 1y1bA6 PRO 14 HG2 0.03 0.00 -0.02 -0.04 2.03 2.00 1y1bA6 PRO 14 HG3 0.08 0.02 -0.05 -0.04 2.03 2.04 1y1bA6 PRO 14 HD2 0.04 0.35 -0.27 -0.04 3.68 3.76 1y1bA6 PRO 14 HD3 -0.16 -0.01 -0.22 -0.04 3.65 3.21 1y1bA6 VAL 15 H 0.02 0.63 0.27 -0.55 8.24 8.62 1y1bA6 VAL 15 HA 0.04 -0.01 1.05 -0.75 4.13 4.46 1y1bA6 VAL 15 HB 0.04 0.10 0.11 -0.04 2.12 2.32 1y1bA6 VAL 15 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 1y1bA6 VAL 15 HG23 0.07 -0.08 -0.02 -0.04 0.95 0.88 1y1bA6 CYS 16 H 0.08 0.25 0.41 -0.55 8.50 8.69 1y1bA6 CYS 16 HA 0.04 0.25 0.85 -0.75 4.58 4.96 1y1bA6 CYS 16 HB2 0.21 -0.05 0.24 -0.04 2.97 3.33 1y1bA6 CYS 16 HB3 0.16 -0.11 0.12 -0.04 2.97 3.10 1y1bA6 GLY 17 H 0.21 0.80 0.54 -0.55 8.43 9.43 1y1bA6 GLY 17 HA2 0.04 0.04 1.17 -0.51 4.01 4.75 1y1bA6 GLY 17 HA3 0.28 0.04 0.41 -0.51 4.01 4.22 1y1bA6 SER 18 H -0.02 0.27 -0.17 -0.55 8.46 7.99 1y1bA6 SER 18 HA 0.00 -0.02 0.33 -0.75 4.49 4.05 1y1bA6 SER 18 HB2 -0.01 0.04 0.14 -0.04 3.95 4.07 1y1bA6 SER 18 HB3 -0.02 0.06 0.00 -0.04 3.93 3.93 1y1bA6 ASP 19 H 0.05 0.04 0.44 -0.55 8.40 8.38 1y1bA6 ASP 19 HA 0.04 0.07 0.38 -0.75 4.63 4.36 1y1bA6 ASP 19 HB2 0.06 0.11 0.20 -0.04 2.71 3.04 1y1bA6 ASP 19 HB3 0.16 -0.04 -0.32 -0.04 2.70 2.46 1y1bA6 GLY 20 H 0.07 0.37 0.39 -0.55 8.43 8.70 1y1bA6 GLY 20 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 1y1bA6 GLY 20 HA3 0.01 0.25 0.98 -0.51 4.01 4.75 1y1bA6 ILE 21 H 0.01 0.20 0.31 -0.55 8.25 8.22 1y1bA6 ILE 21 HA -0.17 0.22 0.78 -0.75 4.18 4.25 1y1bA6 ILE 21 HB -0.40 -0.03 -0.08 -0.04 1.89 1.34 1y1bA6 ILE 21 HG12 -0.11 0.18 0.02 -0.04 1.49 1.54 1y1bA6 ILE 21 HG13 -0.03 -0.03 -0.56 -0.04 1.21 0.55 1y1bA6 ILE 21 HG23 -0.83 -0.03 -0.22 -0.04 0.93 -0.19 1y1bA6 ILE 21 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.70 1y1bA6 THR 22 H -0.30 0.23 0.05 -0.55 8.28 7.72 1y1bA6 THR 22 HA -0.13 0.24 0.73 -0.75 4.39 4.48 1y1bA6 THR 22 HB -0.11 -0.01 0.09 -0.04 4.32 4.25 1y1bA6 THR 22 HG23 -0.04 0.04 -0.43 -0.04 1.22 0.74 1y1bA6 TYR 23 H -0.03 0.63 0.19 -0.55 8.29 8.53 1y1bA6 TYR 23 HA -0.06 0.10 0.59 -0.75 4.56 4.43 1y1bA6 TYR 23 HB2 -0.05 0.01 -0.03 -0.04 3.06 2.95 1y1bA6 TYR 23 HB3 -0.05 -0.03 -0.10 -0.04 2.98 2.76 1y1bA6 TYR 23 HD2 -0.03 0.11 0.00 -0.04 7.15 7.19 1y1bA6 TYR 23 HE2 -0.02 0.01 0.02 -0.04 6.85 6.83 1y1bA6 GLY 24 H -0.05 0.22 0.14 -0.55 8.43 8.20 1y1bA6 GLY 24 HA2 -0.42 0.10 0.23 -0.51 4.01 3.40 1y1bA6 GLY 24 HA3 -0.31 0.05 0.29 -0.51 4.01 3.53 1y1bA6 ASN 25 H 0.01 0.03 -0.81 -0.55 8.53 7.21 1y1bA6 ASN 25 HA -0.02 0.44 0.49 -0.75 4.76 4.91 1y1bA6 ASN 25 HB2 -0.03 -0.09 -0.12 -0.04 2.88 2.60 1y1bA6 ASN 25 HB3 -0.02 -0.14 0.05 -0.04 2.79 2.64 1y1bA6 ASN 25 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.89 1y1bA6 ASN 25 HD22 0.01 -0.07 -0.45 -0.04 7.74 7.19 1y1bA6 ALA 26 H -0.01 0.35 0.17 -0.55 8.40 8.37 1y1bA6 ALA 26 HA -0.04 0.10 0.36 -0.75 4.34 4.02 1y1bA6 ALA 26 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 1y1bA6 CYS 27 H -0.02 0.05 -0.45 -0.55 8.50 7.53 1y1bA6 CYS 27 HA -0.04 0.20 0.49 -0.75 4.58 4.48 1y1bA6 CYS 27 HB2 -0.01 -0.05 0.06 -0.04 2.97 2.93 1y1bA6 CYS 27 HB3 -0.02 -0.03 -0.05 -0.04 2.97 2.84 1y1bA6 MET 28 H -0.02 0.10 -0.22 -0.55 8.47 7.78 1y1bA6 MET 28 HA -0.02 0.06 0.40 -0.75 4.52 4.20 1y1bA6 MET 28 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 1y1bA6 MET 28 HB3 0.02 0.05 0.08 -0.04 2.03 2.13 1y1bA6 MET 28 HG2 -0.01 -0.11 -0.01 -0.04 2.63 2.45 1y1bA6 MET 28 HG3 -0.03 0.00 -0.10 -0.04 2.56 2.40 1y1bA6 MET 28 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1y1bA6 LEU 29 H -0.09 0.19 -0.86 -0.55 8.37 7.06 1y1bA6 LEU 29 HA -0.43 0.05 0.48 -0.75 4.35 3.70 1y1bA6 LEU 29 HB2 -0.19 0.04 0.13 -0.04 1.64 1.57 1y1bA6 LEU 29 HB3 -0.26 0.09 -0.03 -0.04 1.64 1.40 1y1bA6 LEU 29 HG -0.84 -0.06 -0.05 -0.04 1.64 0.65 1y1bA6 LEU 29 HD13 -0.24 0.01 -0.12 -0.04 0.93 0.54 1y1bA6 LEU 29 HD23 -1.56 -0.01 -0.04 -0.04 0.89 -0.76 1y1bA6 LEU 30 H -0.11 0.39 0.04 -0.55 8.37 8.14 1y1bA6 LEU 30 HA -0.10 0.00 0.25 -0.75 4.35 3.75 1y1bA6 LEU 30 HB2 -0.05 0.01 0.21 -0.04 1.64 1.77 1y1bA6 LEU 30 HB3 -0.06 -0.06 0.16 -0.04 1.64 1.64 1y1bA6 LEU 30 HG -0.05 -0.01 0.05 -0.04 1.64 1.59 1y1bA6 LEU 30 HD13 -0.03 -0.07 0.03 -0.04 0.93 0.81 1y1bA6 LEU 30 HD23 -0.04 -0.02 0.17 -0.04 0.89 0.96 1y1bA6 GLY 31 H -0.07 0.13 -0.83 -0.55 8.43 7.12 1y1bA6 GLY 31 HA2 -0.03 -0.07 0.38 -0.51 4.01 3.78 1y1bA6 GLY 31 HA3 -0.03 -0.06 0.20 -0.51 4.01 3.61 1y1bA6 ALA 32 H -0.09 0.25 -0.29 -0.55 8.40 7.73 1y1bA6 ALA 32 HA -0.00 0.03 0.55 -0.75 4.34 4.16 1y1bA6 ALA 32 HB3 -0.04 -0.02 0.16 -0.04 1.41 1.47 1y1bA6 SER 33 H -0.14 0.71 0.05 -0.55 8.46 8.53 1y1bA6 SER 33 HA -0.05 -0.02 0.36 -0.75 4.49 4.03 1y1bA6 SER 33 HB2 -0.06 0.05 -0.16 -0.04 3.95 3.74 1y1bA6 SER 33 HB3 -0.08 -0.16 0.24 -0.04 3.93 3.88 1y1bA6 CYS 34 H -0.04 0.22 -0.99 -0.55 8.50 7.15 1y1bA6 CYS 34 HA -0.02 0.04 0.31 -0.75 4.58 4.16 1y1bA6 CYS 34 HB2 -0.02 -0.14 -0.00 -0.04 2.97 2.77 1y1bA6 CYS 34 HB3 -0.02 0.16 0.04 -0.04 2.97 3.10 1y1bA6 ARG 35 H -0.01 0.32 -0.05 -0.55 8.46 8.17 1y1bA6 ARG 35 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 1y1bA6 ARG 35 HB2 0.01 0.03 0.15 -0.04 1.90 2.05 1y1bA6 ARG 35 HB3 0.01 -0.08 0.10 -0.04 1.80 1.79 1y1bA6 ARG 35 HG2 -0.00 0.40 0.26 -0.04 1.67 2.29 1y1bA6 ARG 35 HG3 0.01 -0.12 0.07 -0.04 1.67 1.59 1y1bA6 ARG 35 HD2 0.00 0.04 0.07 -0.04 3.22 3.29 1y1bA6 ARG 35 HD3 -0.00 -0.03 0.05 -0.04 3.22 3.21 1y1bA6 SER 36 H -0.00 0.29 -0.60 -0.55 8.46 7.60 1y1bA6 SER 36 HA 0.01 0.09 0.62 -0.75 4.49 4.45 1y1bA6 SER 36 HB2 0.02 -0.03 -0.00 -0.04 3.95 3.89 1y1bA6 SER 36 HB3 0.00 -0.00 0.19 -0.04 3.93 4.08 1y1bA6 ASP 37 H -0.00 -0.02 0.16 -0.55 8.40 7.98 1y1bA6 ASP 37 HA -0.01 0.13 0.33 -0.75 4.63 4.32 1y1bA6 ASP 37 HB2 -0.00 -0.06 0.22 -0.04 2.71 2.83 1y1bA6 ASP 37 HB3 -0.00 0.29 0.13 -0.04 2.70 3.08 1y1bA6 THR 38 H -0.01 0.27 0.19 -0.55 8.28 8.18 1y1bA6 THR 38 HA -0.01 0.19 0.62 -0.75 4.39 4.43 1y1bA6 THR 38 HB -0.00 -0.06 -0.03 -0.04 4.32 4.18 1y1bA6 THR 38 HG23 -0.00 0.03 0.03 -0.04 1.22 1.24 1y1bA6 PRO 39 HA -0.04 0.04 0.36 -0.51 4.44 4.29 1y1bA6 PRO 39 HB2 -0.02 0.01 0.24 -0.04 2.28 2.46 1y1bA6 PRO 39 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 1y1bA6 PRO 39 HG2 -0.02 0.02 0.07 -0.04 2.03 2.07 1y1bA6 PRO 39 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 1y1bA6 PRO 39 HD2 -0.01 0.09 0.11 -0.04 3.68 3.82 1y1bA6 PRO 39 HD3 -0.01 0.15 0.11 -0.04 3.65 3.86 1y1bA6 ILE 40 H -0.05 0.45 0.33 -0.55 8.25 8.42 1y1bA6 ILE 40 HA -0.03 0.10 0.29 -0.75 4.18 3.78 1y1bA6 ILE 40 HB -0.06 -0.04 0.04 -0.04 1.89 1.79 1y1bA6 ILE 40 HG12 -0.14 -0.03 -0.06 -0.04 1.49 1.23 1y1bA6 ILE 40 HG13 -0.28 -0.06 -0.21 -0.04 1.21 0.63 1y1bA6 ILE 40 HG23 -0.00 0.05 0.06 -0.04 0.93 1.00 1y1bA6 ILE 40 HD13 -0.22 -0.02 0.01 -0.04 0.88 0.60 1y1bA6 GLU 41 H -0.04 0.29 0.19 -0.55 8.60 8.49 1y1bA6 GLU 41 HA -0.06 0.23 0.80 -0.75 4.29 4.51 1y1bA6 GLU 41 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.03 1y1bA6 GLU 41 HB3 -0.04 -0.06 0.22 -0.04 1.99 2.06 1y1bA6 GLU 41 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.29 1y1bA6 GLU 41 HG3 -0.04 0.38 -0.49 -0.04 2.34 2.15 1y1bA6 LEU 42 H -0.05 0.28 0.22 -0.55 8.37 8.27 1y1bA6 LEU 42 HA -0.05 0.13 1.12 -0.75 4.35 4.80 1y1bA6 LEU 42 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 1y1bA6 LEU 42 HB3 -0.05 0.05 -0.07 -0.04 1.64 1.53 1y1bA6 LEU 42 HG -0.02 -0.03 -0.04 -0.04 1.64 1.51 1y1bA6 LEU 42 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.71 1y1bA6 LEU 42 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.66 1y1bA6 VAL 43 H -0.19 0.53 0.40 -0.55 8.24 8.43 1y1bA6 VAL 43 HA -0.18 0.24 1.00 -0.75 4.13 4.43 1y1bA6 VAL 43 HB -1.55 -0.02 0.01 -0.04 2.12 0.53 1y1bA6 VAL 43 HG13 -0.10 0.01 0.01 -0.04 0.97 0.86 1y1bA6 VAL 43 HG23 -0.16 -0.00 -0.28 -0.04 0.95 0.47 1y1bA6 HIS 44 H -0.34 0.35 0.37 -0.55 8.41 8.24 1y1bA6 HIS 44 HA 0.01 0.22 0.81 -0.75 4.63 4.92 1y1bA6 HIS 44 HB2 0.01 -0.10 -0.06 -0.04 3.26 3.07 1y1bA6 HIS 44 HB3 0.01 0.11 0.05 -0.04 3.20 3.32 1y1bA6 HIS 44 HD2 0.01 0.22 -0.23 -0.04 6.97 6.92 1y1bA6 HIS 44 HE1 0.01 0.03 -0.07 -0.04 7.75 7.67 1y1bA6 LYS 45 H 0.09 0.23 0.08 -0.55 8.42 8.26 1y1bA6 LYS 45 HA 0.04 0.10 0.78 -0.75 4.32 4.48 1y1bA6 LYS 45 HB2 0.04 0.00 0.18 -0.04 1.87 2.04 1y1bA6 LYS 45 HB3 0.03 0.07 0.22 -0.04 1.79 2.06 1y1bA6 LYS 45 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1y1bA6 LYS 45 HG3 0.02 -0.05 -0.09 -0.04 1.46 1.30 1y1bA6 LYS 45 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1y1bA6 LYS 45 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1y1bA6 LYS 45 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1y1bA6 LYS 45 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1y1bA6 GLY 46 H 0.08 0.07 -0.10 -0.55 8.43 7.92 1y1bA6 GLY 46 HA2 0.03 0.34 0.38 -0.51 4.01 4.25 1y1bA6 GLY 46 HA3 0.03 0.02 0.41 -0.51 4.01 3.96 1y1bA6 ARG 47 H 0.02 0.20 0.02 -0.55 8.46 8.15 1y1bA6 ARG 47 HA 0.01 0.09 0.55 -0.75 4.34 4.24 1y1bA6 ARG 47 HB2 -0.00 0.06 0.19 -0.04 1.90 2.11 1y1bA6 ARG 47 HB3 -0.00 -0.00 0.10 -0.04 1.80 1.86 1y1bA6 ARG 47 HG2 0.01 0.02 -0.05 -0.04 1.67 1.61 1y1bA6 ARG 47 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 1y1bA6 ARG 47 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1y1bA6 ARG 47 HD3 0.00 0.01 0.03 -0.04 3.22 3.23 1y1bA6 CYS 48 H 0.08 0.29 -0.57 -0.55 8.50 7.76 1y1bA6 CYS 48 HA 0.02 -0.01 0.07 -0.75 4.58 3.91 1y1bA6 CYS 48 HB2 0.02 0.06 -0.49 -0.04 2.97 2.52 1y1bA6 CYS 48 HB3 -0.04 0.05 0.00 -0.04 2.97 2.94