============================================================================= 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 47 1.000 26.975 24.520 16.463 -99.200 -91.000 PHE 50 1.000 23.334 23.814 22.023 -99.200 -91.000 PHE 60 1.000 22.772 27.075 18.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1riyA1 MET 1 HA 0.00 -0.13 0.21 -0.75 4.52 3.84 1riyA1 MET 1 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 1riyA1 MET 1 HB3 0.01 0.02 0.03 -0.04 2.03 2.04 1riyA1 MET 1 HG2 0.00 0.10 -0.24 -0.04 2.63 2.45 1riyA1 MET 1 HG3 0.00 -0.10 -0.10 -0.04 2.56 2.32 1riyA1 MET 1 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1riyA1 ASN 2 H -0.00 -0.00 0.10 -0.55 8.53 8.08 1riyA1 ASN 2 HA -0.00 0.32 0.87 -0.75 4.76 5.19 1riyA1 ASN 2 HB2 -0.00 -0.07 0.20 -0.04 2.88 2.97 1riyA1 ASN 2 HB3 -0.00 0.15 0.07 -0.04 2.79 2.97 1riyA1 ASN 2 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1riyA1 ASN 2 HD22 -0.00 0.10 0.04 -0.04 7.74 7.83 1riyA1 LYS 3 H -0.01 0.22 0.15 -0.55 8.42 8.23 1riyA1 LYS 3 HA -0.01 0.13 0.35 -0.75 4.32 4.04 1riyA1 LYS 3 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 1riyA1 LYS 3 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.83 1riyA1 LYS 3 HG2 -0.01 -0.05 -0.13 -0.04 1.46 1.23 1riyA1 LYS 3 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 1riyA1 LYS 3 HD2 -0.02 0.05 -0.00 -0.04 1.69 1.68 1riyA1 LYS 3 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1riyA1 LYS 3 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1riyA1 LYS 3 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1riyA1 LYS 4 H -0.01 0.11 -0.07 -0.55 8.42 7.90 1riyA1 LYS 4 HA -0.01 0.10 0.47 -0.75 4.32 4.13 1riyA1 LYS 4 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 1riyA1 LYS 4 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 1riyA1 GLU 5 H -0.00 0.08 -0.27 -0.55 8.60 7.86 1riyA1 GLU 5 HA -0.00 0.07 0.44 -0.75 4.29 4.04 1riyA1 GLU 5 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 1riyA1 GLU 5 HB3 -0.00 0.08 0.02 -0.04 1.99 2.05 1riyA1 GLU 5 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1riyA1 GLU 5 HG3 -0.00 -0.09 0.03 -0.04 2.34 2.24 1riyA1 LEU 6 H -0.01 0.51 -0.19 -0.55 8.37 8.14 1riyA1 LEU 6 HA -0.01 0.05 0.39 -0.75 4.35 4.03 1riyA1 LEU 6 HB2 -0.01 0.07 -0.01 -0.04 1.64 1.66 1riyA1 LEU 6 HB3 -0.01 0.08 0.15 -0.04 1.64 1.82 1riyA1 LEU 6 HG -0.02 -0.03 -0.26 -0.04 1.64 1.29 1riyA1 LEU 6 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1riyA1 LEU 6 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 1riyA1 ILE 7 H -0.01 0.62 -0.08 -0.55 8.25 8.23 1riyA1 ILE 7 HA -0.01 0.01 0.38 -0.75 4.18 3.80 1riyA1 ILE 7 HB -0.01 0.12 0.19 -0.04 1.89 2.15 1riyA1 ILE 7 HG12 -0.02 -0.04 -0.12 -0.04 1.49 1.28 1riyA1 ILE 7 HG13 -0.02 0.06 0.03 -0.04 1.21 1.24 1riyA1 ILE 7 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.73 1riyA1 ILE 7 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.74 1riyA1 ASP 8 H -0.01 0.59 -0.12 -0.55 8.40 8.31 1riyA1 ASP 8 HA -0.01 -0.03 0.44 -0.75 4.63 4.28 1riyA1 ASP 8 HB2 -0.00 0.07 0.18 -0.04 2.71 2.92 1riyA1 ASP 8 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 1riyA1 ARG 9 H -0.00 0.66 -0.07 -0.55 8.46 8.49 1riyA1 ARG 9 HA -0.00 0.03 0.45 -0.75 4.34 4.06 1riyA1 ARG 9 HB2 -0.00 0.08 0.14 -0.04 1.90 2.08 1riyA1 ARG 9 HB3 -0.00 -0.03 -0.02 -0.04 1.80 1.71 1riyA1 ARG 9 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 1riyA1 ARG 9 HG3 -0.00 0.00 0.07 -0.04 1.67 1.70 1riyA1 ARG 9 HD2 0.00 0.01 -0.08 -0.04 3.22 3.10 1riyA1 ARG 9 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1riyA1 VAL 10 H -0.01 0.60 -0.11 -0.55 8.24 8.17 1riyA1 VAL 10 HA -0.01 0.04 0.54 -0.75 4.13 3.95 1riyA1 VAL 10 HB -0.01 0.08 0.16 -0.04 2.12 2.30 1riyA1 VAL 10 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1riyA1 VAL 10 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 1riyA1 ALA 11 H -0.01 0.66 -0.09 -0.55 8.40 8.42 1riyA1 ALA 11 HA -0.01 -0.07 0.26 -0.75 4.34 3.76 1riyA1 ALA 11 HB3 -0.01 0.06 0.05 -0.04 1.41 1.48 1riyA1 LYS 12 H -0.00 0.50 -0.22 -0.55 8.42 8.14 1riyA1 LYS 12 HA -0.00 0.01 0.45 -0.75 4.32 4.02 1riyA1 LYS 12 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.95 1riyA1 LYS 12 HB3 -0.00 0.11 0.19 -0.04 1.79 2.04 1riyA1 LYS 12 HG2 -0.00 0.03 -0.24 -0.04 1.46 1.21 1riyA1 LYS 12 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 1riyA1 LYS 12 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 1riyA1 LYS 12 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1riyA1 LYS 12 HE2 0.00 0.02 -0.04 -0.04 2.99 2.94 1riyA1 LYS 12 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1riyA1 LYS 13 H -0.00 0.49 -0.09 -0.55 8.42 8.26 1riyA1 LYS 13 HA -0.00 0.03 0.39 -0.75 4.32 3.99 1riyA1 LYS 13 HB2 -0.00 0.03 0.18 -0.04 1.87 2.03 1riyA1 LYS 13 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 1riyA1 LYS 13 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1riyA1 LYS 13 HG3 -0.00 0.20 0.13 -0.04 1.46 1.74 1riyA1 LYS 13 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1riyA1 LYS 13 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1riyA1 LYS 13 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1riyA1 LYS 13 HE3 0.00 0.00 -0.06 -0.04 2.99 2.89 1riyA1 ALA 14 H -0.01 0.63 -0.10 -0.55 8.40 8.37 1riyA1 ALA 14 HA -0.00 0.10 0.59 -0.75 4.34 4.27 1riyA1 ALA 14 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 1riyA1 GLY 15 H -0.00 0.31 -0.43 -0.55 8.43 7.76 1riyA1 GLY 15 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 1riyA1 GLY 15 HA3 -0.00 0.01 0.41 -0.51 4.01 3.91 1riyA1 ALA 16 H -0.01 0.43 0.04 -0.55 8.40 8.32 1riyA1 ALA 16 HA -0.01 0.16 0.87 -0.75 4.34 4.61 1riyA1 ALA 16 HB3 -0.01 -0.01 -0.08 -0.04 1.41 1.28 1riyA1 LYS 17 H -0.01 0.13 0.15 -0.55 8.42 8.14 1riyA1 LYS 17 HA -0.00 0.16 0.49 -0.75 4.32 4.20 1riyA1 LYS 17 HB2 -0.01 -0.10 0.14 -0.04 1.87 1.86 1riyA1 LYS 17 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.77 1riyA1 LYS 17 HG2 -0.00 0.08 0.04 -0.04 1.46 1.53 1riyA1 LYS 17 HG3 -0.00 0.06 0.10 -0.04 1.46 1.57 1riyA1 LYS 17 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 1riyA1 LYS 17 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1riyA1 LYS 17 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 1riyA1 LYS 17 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 1riyA1 LYS 18 H -0.01 0.22 0.19 -0.55 8.42 8.27 1riyA1 LYS 18 HA -0.01 0.12 0.37 -0.75 4.32 4.06 1riyA1 LYS 18 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.95 1riyA1 LYS 18 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.75 1riyA1 LYS 18 HG2 -0.01 0.04 0.00 -0.04 1.46 1.45 1riyA1 LYS 18 HG3 -0.01 0.05 0.10 -0.04 1.46 1.57 1riyA1 LYS 18 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1riyA1 LYS 18 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1riyA1 LYS 18 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 1riyA1 LYS 18 HE3 -0.00 0.04 0.03 -0.04 2.99 3.01 1riyA1 LYS 19 H -0.01 0.12 -0.16 -0.55 8.42 7.82 1riyA1 LYS 19 HA -0.01 0.09 0.38 -0.75 4.32 4.03 1riyA1 LYS 19 HB2 -0.01 0.06 0.06 -0.04 1.87 1.94 1riyA1 LYS 19 HB3 -0.01 0.02 0.08 -0.04 1.79 1.85 1riyA1 LYS 19 HG2 -0.01 -0.10 -0.00 -0.04 1.46 1.31 1riyA1 LYS 19 HG3 -0.01 0.06 -0.22 -0.04 1.46 1.25 1riyA1 LYS 19 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 1riyA1 LYS 19 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1riyA1 ASP 20 H -0.01 0.16 -0.36 -0.55 8.40 7.65 1riyA1 ASP 20 HA -0.01 0.09 0.49 -0.75 4.63 4.46 1riyA1 ASP 20 HB2 -0.01 0.08 0.12 -0.04 2.71 2.86 1riyA1 ASP 20 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 1riyA1 VAL 21 H -0.01 0.48 -0.09 -0.55 8.24 8.07 1riyA1 VAL 21 HA -0.01 0.05 0.45 -0.75 4.13 3.86 1riyA1 VAL 21 HB -0.01 0.05 0.11 -0.04 2.12 2.23 1riyA1 VAL 21 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.88 1riyA1 VAL 21 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 1riyA1 LYS 22 H -0.01 0.70 -0.09 -0.55 8.42 8.46 1riyA1 LYS 22 HA -0.02 -0.00 0.42 -0.75 4.32 3.97 1riyA1 LYS 22 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1riyA1 LYS 22 HB3 -0.01 0.10 0.13 -0.04 1.79 1.97 1riyA1 LYS 22 HG2 -0.01 0.03 -0.24 -0.04 1.46 1.20 1riyA1 LYS 22 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.38 1riyA1 LEU 23 H -0.01 0.47 -0.22 -0.55 8.37 8.06 1riyA1 LEU 23 HA -0.01 0.01 0.38 -0.75 4.35 3.98 1riyA1 LEU 23 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 1riyA1 LEU 23 HB3 -0.01 0.09 0.21 -0.04 1.64 1.89 1riyA1 LEU 23 HG -0.01 0.01 -0.30 -0.04 1.64 1.30 1riyA1 LEU 23 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1riyA1 LEU 23 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1riyA1 ILE 24 H -0.02 0.57 -0.12 -0.55 8.25 8.14 1riyA1 ILE 24 HA -0.02 0.02 0.37 -0.75 4.18 3.80 1riyA1 ILE 24 HB -0.02 0.08 0.18 -0.04 1.89 2.09 1riyA1 ILE 24 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 1riyA1 ILE 24 HG13 -0.01 -0.02 0.05 -0.04 1.21 1.19 1riyA1 ILE 24 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1riyA1 ILE 24 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 1riyA1 LEU 25 H -0.02 0.78 -0.01 -0.55 8.37 8.57 1riyA1 LEU 25 HA -0.04 0.01 0.44 -0.75 4.35 4.01 1riyA1 LEU 25 HB2 -0.03 -0.00 0.08 -0.04 1.64 1.65 1riyA1 LEU 25 HB3 -0.02 0.08 0.14 -0.04 1.64 1.80 1riyA1 LEU 25 HG -0.03 -0.01 -0.33 -0.04 1.64 1.23 1riyA1 LEU 25 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 1riyA1 LEU 25 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1riyA1 ASP 26 H -0.02 0.69 -0.13 -0.55 8.40 8.39 1riyA1 ASP 26 HA -0.03 -0.02 0.47 -0.75 4.63 4.29 1riyA1 ASP 26 HB2 -0.02 0.16 0.17 -0.04 2.71 2.98 1riyA1 ASP 26 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.58 1riyA1 THR 27 H -0.02 0.57 -0.20 -0.55 8.28 8.08 1riyA1 THR 27 HA -0.02 0.01 0.56 -0.75 4.39 4.18 1riyA1 THR 27 HB -0.02 0.09 0.14 -0.04 4.32 4.49 1riyA1 THR 27 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 1riyA1 ILE 28 H -0.03 0.64 -0.05 -0.55 8.25 8.25 1riyA1 ILE 28 HA -0.04 0.01 0.53 -0.75 4.18 3.93 1riyA1 ILE 28 HB -0.05 0.15 0.26 -0.04 1.89 2.21 1riyA1 ILE 28 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.40 1riyA1 ILE 28 HG13 -0.03 0.07 0.08 -0.04 1.21 1.28 1riyA1 ILE 28 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.68 1riyA1 ILE 28 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 1riyA1 LEU 29 H -0.05 0.64 -0.08 -0.55 8.37 8.33 1riyA1 LEU 29 HA -0.11 0.00 0.35 -0.75 4.35 3.84 1riyA1 LEU 29 HB2 -0.05 0.09 0.14 -0.04 1.64 1.79 1riyA1 LEU 29 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 1riyA1 LEU 29 HG -0.06 0.26 0.08 -0.04 1.64 1.89 1riyA1 LEU 29 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1riyA1 LEU 29 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 1riyA1 GLU 30 H -0.04 0.59 -0.15 -0.55 8.60 8.45 1riyA1 GLU 30 HA -0.04 0.01 0.50 -0.75 4.29 4.01 1riyA1 GLU 30 HB2 -0.03 0.08 0.16 -0.04 2.09 2.26 1riyA1 GLU 30 HB3 -0.03 0.08 0.17 -0.04 1.99 2.17 1riyA1 THR 31 H -0.04 0.60 -0.21 -0.55 8.28 8.08 1riyA1 THR 31 HA -0.02 0.00 0.39 -0.75 4.39 4.01 1riyA1 THR 31 HB -0.03 0.11 0.19 -0.04 4.32 4.55 1riyA1 THR 31 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.10 1riyA1 ILE 32 H -0.07 0.58 -0.12 -0.55 8.25 8.10 1riyA1 ILE 32 HA -0.05 0.02 0.43 -0.75 4.18 3.82 1riyA1 ILE 32 HB -0.19 0.09 0.14 -0.04 1.89 1.89 1riyA1 ILE 32 HG12 -0.08 -0.06 0.00 -0.04 1.49 1.31 1riyA1 ILE 32 HG13 -0.09 0.11 0.05 -0.04 1.21 1.25 1riyA1 ILE 32 HG23 -0.42 -0.01 -0.12 -0.04 0.93 0.33 1riyA1 ILE 32 HD13 -0.25 -0.02 -0.08 -0.04 0.88 0.49 1riyA1 THR 33 H -0.08 0.60 -0.13 -0.55 8.28 8.13 1riyA1 THR 33 HA -0.05 -0.00 0.34 -0.75 4.39 3.93 1riyA1 THR 33 HB -0.04 0.09 0.21 -0.04 4.32 4.54 1riyA1 THR 33 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1riyA1 GLU 34 H -0.03 0.70 -0.10 -0.55 8.60 8.63 1riyA1 GLU 34 HA -0.01 -0.00 0.38 -0.75 4.29 3.91 1riyA1 GLU 34 HB2 -0.01 0.08 0.13 -0.04 2.09 2.25 1riyA1 GLU 34 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.89 1riyA1 GLU 34 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1riyA1 GLU 34 HG3 -0.02 0.20 0.11 -0.04 2.34 2.60 1riyA1 ALA 35 H -0.01 0.57 -0.20 -0.55 8.40 8.21 1riyA1 ALA 35 HA 0.01 -0.00 0.41 -0.75 4.34 4.00 1riyA1 ALA 35 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1riyA1 LEU 36 H -0.00 0.62 -0.18 -0.55 8.37 8.27 1riyA1 LEU 36 HA 0.04 0.14 0.42 -0.75 4.35 4.20 1riyA1 LEU 36 HB2 0.00 0.14 0.12 -0.04 1.64 1.86 1riyA1 LEU 36 HB3 0.03 -0.07 -0.08 -0.04 1.64 1.48 1riyA1 LEU 36 HG 0.02 0.11 -0.03 -0.04 1.64 1.69 1riyA1 LEU 36 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 1riyA1 LEU 36 HD23 0.12 0.01 -0.25 -0.04 0.89 0.73 1riyA1 ALA 37 H 0.00 0.58 -0.13 -0.55 8.40 8.31 1riyA1 ALA 37 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1riyA1 ALA 37 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1riyA1 LYS 38 H 0.01 0.34 -0.45 -0.55 8.42 7.76 1riyA1 LYS 38 HA 0.01 0.09 0.68 -0.75 4.32 4.34 1riyA1 LYS 38 HB2 0.01 0.08 0.11 -0.04 1.87 2.02 1riyA1 LYS 38 HB3 0.01 -0.07 0.18 -0.04 1.79 1.86 1riyA1 LYS 38 HG2 0.00 -0.05 0.01 -0.04 1.46 1.39 1riyA1 LYS 38 HG3 0.00 0.18 0.01 -0.04 1.46 1.62 1riyA1 LYS 38 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1riyA1 LYS 38 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 1riyA1 LYS 38 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1riyA1 LYS 38 HE3 0.00 0.01 -0.08 -0.04 2.99 2.88 1riyA1 GLY 39 H 0.02 0.51 -0.50 -0.55 8.43 7.91 1riyA1 GLY 39 HA2 0.02 0.02 0.33 -0.51 4.01 3.88 1riyA1 GLY 39 HA3 0.02 -0.00 0.44 -0.51 4.01 3.95 1riyA1 GLU 40 H 0.02 0.52 -0.12 -0.55 8.60 8.48 1riyA1 GLU 40 HA 0.02 0.06 0.58 -0.75 4.29 4.20 1riyA1 GLU 40 HB2 0.03 -0.00 -0.05 -0.04 2.09 2.02 1riyA1 GLU 40 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 1riyA1 GLU 40 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 1riyA1 GLU 40 HG3 0.02 0.08 -0.09 -0.04 2.34 2.31 1riyA1 LYS 41 H 0.04 0.10 0.20 -0.55 8.42 8.20 1riyA1 LYS 41 HA 0.08 0.34 0.91 -0.75 4.32 4.89 1riyA1 LYS 41 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 1riyA1 LYS 41 HB3 0.03 -0.05 0.16 -0.04 1.79 1.90 1riyA1 LYS 41 HG2 0.04 -0.11 -0.28 -0.04 1.46 1.07 1riyA1 LYS 41 HG3 0.05 0.06 -0.10 -0.04 1.46 1.43 1riyA1 ILE 42 H 0.16 0.73 0.28 -0.55 8.25 8.87 1riyA1 ILE 42 HA 0.10 0.15 0.84 -0.75 4.18 4.51 1riyA1 ILE 42 HB 0.32 -0.08 0.23 -0.04 1.89 2.31 1riyA1 ILE 42 HG12 0.04 -0.03 -0.02 -0.04 1.49 1.44 1riyA1 ILE 42 HG13 0.07 0.10 -0.22 -0.04 1.21 1.12 1riyA1 ILE 42 HG23 0.13 -0.00 -0.11 -0.04 0.93 0.91 1riyA1 ILE 42 HD13 0.08 0.00 -0.21 -0.04 0.88 0.71 1riyA1 GLN 43 H 0.08 0.24 0.06 -0.55 8.47 8.31 1riyA1 GLN 43 HA 0.08 0.17 1.00 -0.75 4.36 4.85 1riyA1 GLN 43 HB2 0.03 0.02 -0.04 -0.04 2.15 2.12 1riyA1 GLN 43 HB3 0.04 0.00 0.10 -0.04 2.02 2.12 1riyA1 GLN 43 HG2 0.02 -0.07 -0.19 -0.04 2.40 2.12 1riyA1 GLN 43 HG3 0.01 0.03 -0.12 -0.04 2.39 2.26 1riyA1 GLN 43 HE21 -0.03 0.03 -0.06 -0.04 6.97 6.87 1riyA1 GLN 43 HE22 -0.04 -0.06 -0.11 -0.04 7.69 7.45 1riyA1 ILE 44 H 0.14 0.82 0.32 -0.55 8.25 8.98 1riyA1 ILE 44 HA 0.10 0.17 1.00 -0.75 4.18 4.69 1riyA1 ILE 44 HB 0.32 -0.07 0.22 -0.04 1.89 2.31 1riyA1 ILE 44 HG12 0.12 0.04 -0.08 -0.04 1.49 1.52 1riyA1 ILE 44 HG13 0.22 -0.06 -0.40 -0.04 1.21 0.93 1riyA1 ILE 44 HG23 0.09 0.03 -0.11 -0.04 0.93 0.90 1riyA1 ILE 44 HD13 0.25 0.00 -0.07 -0.04 0.88 1.02 1riyA1 VAL 45 H 0.06 0.21 0.07 -0.55 8.24 8.03 1riyA1 VAL 45 HA 0.04 -0.04 0.34 -0.75 4.13 3.71 1riyA1 VAL 45 HB 0.03 0.04 0.11 -0.04 2.12 2.26 1riyA1 VAL 45 HG13 0.04 0.02 0.06 -0.04 0.97 1.05 1riyA1 VAL 45 HG23 0.03 0.00 -0.08 -0.04 0.95 0.86 1riyA1 GLY 46 H 0.04 0.05 0.18 -0.55 8.43 8.16 1riyA1 GLY 46 HA2 0.05 -0.09 0.36 -0.51 4.01 3.82 1riyA1 GLY 46 HA3 0.08 0.18 0.52 -0.51 4.01 4.29 1riyA1 PHE 47 H 0.17 0.42 -0.19 -0.55 8.34 8.20 1riyA1 PHE 47 HA 0.07 0.16 0.93 -0.75 4.62 5.03 1riyA1 PHE 47 HB2 0.08 0.05 -0.17 -0.04 3.15 3.07 1riyA1 PHE 47 HB3 0.11 0.01 0.14 -0.04 3.06 3.28 1riyA1 PHE 47 HD2 0.16 0.03 -0.02 -0.04 7.28 7.41 1riyA1 PHE 47 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 1riyA1 PHE 47 HZ -0.09 0.01 -0.07 -0.04 7.32 7.13 1riyA1 GLY 48 H 0.25 0.46 0.33 -0.55 8.43 8.93 1riyA1 GLY 48 HA2 -0.24 0.01 0.50 -0.51 4.01 3.77 1riyA1 GLY 48 HA3 -0.53 0.12 0.40 -0.51 4.01 3.49 1riyA1 SER 49 H -0.56 0.61 0.32 -0.55 8.46 8.29 1riyA1 SER 49 HA 0.01 0.33 1.26 -0.75 4.49 5.34 1riyA1 SER 49 HB2 -0.02 0.06 -0.06 -0.04 3.95 3.89 1riyA1 SER 49 HB3 -0.07 -0.10 -0.08 -0.04 3.93 3.64 1riyA1 PHE 50 H 0.27 0.73 0.40 -0.55 8.34 9.18 1riyA1 PHE 50 HA 0.16 0.35 1.09 -0.75 4.62 5.46 1riyA1 PHE 50 HB2 0.11 -0.06 0.21 -0.04 3.15 3.37 1riyA1 PHE 50 HB3 0.10 0.05 0.06 -0.04 3.06 3.23 1riyA1 PHE 50 HD2 0.18 0.06 -0.04 -0.04 7.28 7.44 1riyA1 PHE 50 HE2 0.10 -0.01 -0.11 -0.04 7.38 7.32 1riyA1 PHE 50 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 1riyA1 GLU 51 H 0.16 0.70 0.41 -0.55 8.60 9.32 1riyA1 GLU 51 HA 0.10 0.23 0.57 -0.75 4.29 4.44 1riyA1 GLU 51 HB2 0.04 -0.06 -0.24 -0.04 2.09 1.79 1riyA1 GLU 51 HB3 0.03 -0.03 -0.10 -0.04 1.99 1.85 1riyA1 GLU 51 HG2 0.03 0.24 0.02 -0.04 2.34 2.59 1riyA1 GLU 51 HG3 0.04 0.09 0.03 -0.04 2.34 2.46 1riyA1 VAL 52 H 0.05 0.26 0.13 -0.55 8.24 8.13 1riyA1 VAL 52 HA 0.05 0.25 0.95 -0.75 4.13 4.63 1riyA1 VAL 52 HB 0.03 0.01 0.11 -0.04 2.12 2.23 1riyA1 VAL 52 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.74 1riyA1 VAL 52 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 1riyA1 ARG 53 H 0.03 0.72 0.36 -0.55 8.46 9.01 1riyA1 ARG 53 HA 0.02 0.14 0.85 -0.75 4.34 4.59 1riyA1 ARG 53 HB2 0.02 0.05 -0.01 -0.04 1.90 1.92 1riyA1 ARG 53 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 1riyA1 ARG 53 HG2 0.02 -0.00 -0.56 -0.04 1.67 1.09 1riyA1 ARG 53 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.47 1riyA1 LYS 54 H 0.01 0.09 0.06 -0.55 8.42 8.03 1riyA1 LYS 54 HA 0.01 0.14 0.35 -0.75 4.32 4.06 1riyA1 LYS 75 H 0.01 0.10 0.13 -0.55 8.42 8.11 1riyA1 LYS 75 HA 0.01 0.21 0.46 -0.75 4.32 4.25 1riyA1 LYS 75 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1riyA1 LYS 75 HB3 0.02 0.01 -0.10 -0.04 1.79 1.68 1riyA1 LYS 75 HG2 0.01 -0.00 -0.15 -0.04 1.46 1.28 1riyA1 LYS 75 HG3 0.01 -0.08 -0.00 -0.04 1.46 1.34 1riyA1 VAL 76 H 0.02 0.67 0.34 -0.55 8.24 8.72 1riyA1 VAL 76 HA 0.03 0.16 0.78 -0.75 4.13 4.34 1riyA1 VAL 76 HB 0.03 0.01 0.11 -0.04 2.12 2.22 1riyA1 VAL 76 HG13 0.02 0.04 -0.32 -0.04 0.97 0.67 1riyA1 VAL 76 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 1riyA1 PRO 77 HA 0.08 0.16 0.69 -0.51 4.44 4.86 1riyA1 PRO 77 HB2 0.10 -0.01 -0.07 -0.04 2.28 2.27 1riyA1 PRO 77 HB3 0.08 0.01 0.05 -0.04 2.02 2.12 1riyA1 PRO 77 HG2 0.05 0.00 0.07 -0.04 2.03 2.11 1riyA1 PRO 77 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1riyA1 PRO 77 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 1riyA1 PRO 77 HD3 0.03 0.18 0.21 -0.04 3.65 4.02 1riyA1 LYS 78 H 0.13 0.62 0.45 -0.55 8.42 9.07 1riyA1 LYS 78 HA 0.10 0.12 0.82 -0.75 4.32 4.60 1riyA1 LYS 78 HB2 0.04 0.05 -0.12 -0.04 1.87 1.80 1riyA1 LYS 78 HB3 0.04 0.05 -0.02 -0.04 1.79 1.83 1riyA1 LYS 78 HG2 -0.02 -0.04 -0.50 -0.04 1.46 0.86 1riyA1 LYS 78 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 1riyA1 LYS 78 HD2 0.00 0.01 -0.11 -0.04 1.69 1.55 1riyA1 LYS 78 HD3 -0.03 -0.05 -0.17 -0.04 1.68 1.39 1riyA1 LYS 78 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.83 1riyA1 LYS 78 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1riyA1 PHE 79 H 0.13 0.24 0.17 -0.55 8.34 8.33 1riyA1 PHE 79 HA -0.24 0.35 1.12 -0.75 4.62 5.10 1riyA1 PHE 79 HB2 -0.12 -0.01 -0.06 -0.04 3.15 2.91 1riyA1 PHE 79 HB3 -0.08 -0.01 0.09 -0.04 3.06 3.02 1riyA1 PHE 79 HD2 -0.97 0.02 -0.21 -0.04 7.28 6.08 1riyA1 PHE 79 HE2 -0.42 -0.03 -0.22 -0.04 7.38 6.67 1riyA1 PHE 79 HZ -1.03 0.02 -0.25 -0.04 7.32 6.02 1riyA1 LYS 80 H -0.63 0.71 0.30 -0.55 8.42 8.25 1riyA1 LYS 80 HA -0.38 0.25 1.00 -0.75 4.32 4.43 1riyA1 LYS 80 HB2 -0.30 -0.12 0.17 -0.04 1.87 1.57 1riyA1 LYS 80 HB3 -0.24 0.06 0.02 -0.04 1.79 1.59 1riyA1 PRO 81 HA -0.73 0.05 0.54 -0.51 4.44 3.79 1riyA1 PRO 81 HB2 -0.16 0.06 -0.04 -0.04 2.28 2.10 1riyA1 PRO 81 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 1riyA1 PRO 81 HG2 -0.14 0.03 0.08 -0.04 2.03 1.96 1riyA1 PRO 81 HG3 -0.07 0.06 0.05 -0.04 2.03 2.03 1riyA1 PRO 81 HD2 -0.26 0.09 0.24 -0.04 3.68 3.72 1riyA1 PRO 81 HD3 -0.33 0.25 0.06 -0.04 3.65 3.59 1riyA1 GLY 82 H -0.25 0.67 0.40 -0.55 8.43 8.71 1riyA1 GLY 82 HA2 -0.13 0.15 0.52 -0.51 4.01 4.03 1riyA1 GLY 82 HA3 -0.09 -0.10 0.19 -0.51 4.01 3.50 1riyA1 LYS 83 H -0.05 0.12 0.12 -0.55 8.42 8.06 1riyA1 LYS 83 HA -0.05 0.17 0.29 -0.75 4.32 3.98 1riyA1 ALA 84 H -0.01 0.03 -0.05 -0.55 8.40 7.83 1riyA1 ALA 84 HA 0.00 0.10 0.40 -0.75 4.34 4.09 1riyA1 ALA 84 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1riyA1 LEU 85 H -0.02 0.06 -0.35 -0.55 8.37 7.52 1riyA1 LEU 85 HA 0.01 0.06 0.43 -0.75 4.35 4.10 1riyA1 LEU 85 HB2 -0.04 0.05 0.13 -0.04 1.64 1.73 1riyA1 LEU 85 HB3 -0.10 0.06 0.09 -0.04 1.64 1.65 1riyA1 LEU 85 HG -0.05 0.02 -0.18 -0.04 1.64 1.38 1riyA1 LEU 85 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1riyA1 LEU 85 HD23 -0.29 -0.02 0.01 -0.04 0.89 0.54 1riyA1 LYS 86 H -0.05 0.54 -0.17 -0.55 8.42 8.18 1riyA1 LYS 86 HA -0.03 0.02 0.37 -0.75 4.32 3.93 1riyA1 LYS 86 HB2 -0.05 0.08 0.10 -0.04 1.87 1.96 1riyA1 LYS 86 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.66 1riyA1 LYS 86 HG2 -0.06 -0.04 -0.00 -0.04 1.46 1.32 1riyA1 LYS 86 HG3 -0.09 0.03 -0.12 -0.04 1.46 1.24 1riyA1 LYS 86 HD2 -0.07 -0.07 -0.17 -0.04 1.69 1.34 1riyA1 LYS 86 HD3 -0.05 -0.04 -0.05 -0.04 1.68 1.50 1riyA1 LYS 86 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.82 1riyA1 LYS 86 HE3 -0.12 0.19 -0.01 -0.04 2.99 3.01 1riyA1 GLU 87 H -0.01 0.35 -0.42 -0.55 8.60 7.97 1riyA1 GLU 87 HA -0.01 0.16 0.55 -0.75 4.29 4.23 1riyA1 GLU 87 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 1riyA1 GLU 87 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 1riyA1 LYS 88 H 0.00 0.38 -0.04 -0.55 8.42 8.21 1riyA1 LYS 88 HA 0.01 0.03 0.45 -0.75 4.32 4.05 1riyA1 LYS 88 HB2 0.02 -0.01 0.12 -0.04 1.87 1.97 1riyA1 LYS 88 HB3 0.02 0.07 0.18 -0.04 1.79 2.02 1riyA1 LYS 88 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 1riyA1 LYS 88 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1riyA1 LYS 88 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 1riyA1 LYS 88 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1riyA1 VAL 89 H -0.00 0.32 -0.39 -0.55 8.24 7.61 1riyA1 VAL 89 HA 0.01 0.18 0.85 -0.75 4.13 4.42 1riyA1 VAL 89 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 1riyA1 VAL 89 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 1riyA1 VAL 89 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 1riyA1 LYS 90 H -0.00 0.22 -0.48 -0.55 8.42 7.61