============================================================================= 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 2 1.000 22.677 -1.850 28.636 -99.200 -91.000 HIS 6 0.900 15.703 1.792 22.162 -99.200 -91.000 HIS 45 0.900 12.750 0.140 18.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s0yB1 PRO 2 HA 0.07 -0.15 0.25 -0.51 4.44 4.10 1s0yB1 PRO 2 HB2 0.04 -0.06 -0.09 -0.04 2.28 2.13 1s0yB1 PRO 2 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 1s0yB1 PRO 2 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.99 1s0yB1 PRO 2 HG3 0.02 -0.02 -0.04 -0.04 2.03 1.95 1s0yB1 PRO 2 HD2 0.02 0.05 -0.02 -0.04 3.68 3.69 1s0yB1 PRO 2 HD3 0.02 -0.04 0.01 -0.04 3.65 3.60 1s0yB1 PHE 3 H 0.13 0.17 0.02 -0.55 8.34 8.11 1s0yB1 PHE 3 HA -0.01 0.24 0.90 -0.75 4.62 5.00 1s0yB1 PHE 3 HB2 -0.00 0.05 -0.03 -0.04 3.15 3.12 1s0yB1 PHE 3 HB3 -0.00 -0.04 0.15 -0.04 3.06 3.13 1s0yB1 PHE 3 HD2 -0.00 0.08 -0.15 -0.04 7.28 7.17 1s0yB1 PHE 3 HE2 -0.01 -0.02 -0.19 -0.04 7.38 7.12 1s0yB1 PHE 3 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.13 1s0yB1 ILE 4 H 0.08 0.60 0.19 -0.55 8.25 8.57 1s0yB1 ILE 4 HA -0.19 0.12 0.83 -0.75 4.18 4.18 1s0yB1 ILE 4 HB -0.02 -0.01 0.12 -0.04 1.89 1.94 1s0yB1 ILE 4 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.39 1s0yB1 ILE 4 HG13 -0.04 0.00 -0.12 -0.04 1.21 1.02 1s0yB1 ILE 4 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1s0yB1 ILE 4 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1s0yB1 GLU 5 H -0.31 0.24 0.19 -0.55 8.60 8.17 1s0yB1 GLU 5 HA -0.22 0.19 1.04 -0.75 4.29 4.55 1s0yB1 GLU 5 HB2 -0.56 0.01 -0.04 -0.04 2.09 1.46 1s0yB1 GLU 5 HB3 -0.31 -0.01 0.14 -0.04 1.99 1.76 1s0yB1 GLU 5 HG2 -0.62 -0.04 -0.32 -0.04 2.34 1.32 1s0yB1 GLU 5 HG3 -0.24 0.07 -0.06 -0.04 2.34 2.06 1s0yB1 CYS 6 H -0.16 0.68 0.30 -0.55 8.50 8.77 1s0yB1 CYS 6 HA -0.11 0.16 0.95 -0.75 4.58 4.83 1s0yB1 CYS 6 HB2 -0.07 -0.07 0.14 -0.04 2.97 2.93 1s0yB1 CYS 6 HB3 -0.04 0.01 -0.07 -0.04 2.97 2.83 1s0yB1 HIS 7 H 0.04 0.22 0.13 -0.55 8.41 8.25 1s0yB1 HIS 7 HA 0.08 0.32 0.91 -0.75 4.63 5.18 1s0yB1 HIS 7 HB2 0.06 -0.03 0.17 -0.04 3.26 3.43 1s0yB1 HIS 7 HB3 0.23 0.02 -0.02 -0.04 3.20 3.38 1s0yB1 HIS 7 HD2 0.00 0.03 -0.02 -0.04 6.97 6.94 1s0yB1 HIS 7 HE1 0.13 -0.01 -0.10 -0.04 7.75 7.73 1s0yB1 ILE 8 H 0.06 0.55 0.26 -0.55 8.25 8.58 1s0yB1 ILE 8 HA 0.08 0.19 0.89 -0.75 4.18 4.58 1s0yB1 ILE 8 HB 0.02 -0.03 0.08 -0.04 1.89 1.91 1s0yB1 ILE 8 HG12 -0.01 0.05 -0.11 -0.04 1.49 1.38 1s0yB1 ILE 8 HG13 -0.00 0.02 -0.37 -0.04 1.21 0.82 1s0yB1 ILE 8 HG23 0.01 -0.00 -0.27 -0.04 0.93 0.63 1s0yB1 ILE 8 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1s0yB1 ALA 9 H 0.04 0.11 0.13 -0.55 8.40 8.13 1s0yB1 ALA 9 HA 0.06 0.23 0.59 -0.75 4.34 4.47 1s0yB1 ALA 9 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 1s0yB1 THR 10 H 0.03 0.44 0.30 -0.55 8.28 8.50 1s0yB1 THR 10 HA -0.01 0.02 0.45 -0.75 4.39 4.10 1s0yB1 THR 10 HB -0.00 -0.00 -0.07 -0.04 4.32 4.21 1s0yB1 THR 10 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1s0yB1 GLY 11 H -0.00 0.14 0.13 -0.55 8.43 8.15 1s0yB1 GLY 11 HA2 0.00 -0.00 0.28 -0.51 4.01 3.78 1s0yB1 GLY 11 HA3 0.00 0.23 0.85 -0.51 4.01 4.58 1s0yB1 LEU 12 H -0.00 0.15 0.02 -0.55 8.37 7.99 1s0yB1 LEU 12 HA -0.00 0.08 0.52 -0.75 4.35 4.20 1s0yB1 LEU 12 HB2 -0.00 0.01 0.05 -0.04 1.64 1.65 1s0yB1 LEU 12 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.57 1s0yB1 LEU 12 HG -0.00 -0.01 -0.00 -0.04 1.64 1.59 1s0yB1 LEU 12 HD13 0.00 0.02 -0.09 -0.04 0.93 0.83 1s0yB1 LEU 12 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 1s0yB1 SER 13 H -0.00 0.08 0.19 -0.55 8.46 8.18 1s0yB1 SER 13 HA -0.00 0.20 0.54 -0.75 4.49 4.47 1s0yB1 SER 13 HB2 -0.00 0.05 0.16 -0.04 3.95 4.12 1s0yB1 SER 13 HB3 -0.00 0.14 0.17 -0.04 3.93 4.20 1s0yB1 VAL 14 H -0.00 0.22 0.17 -0.55 8.24 8.08 1s0yB1 VAL 14 HA -0.01 0.13 0.38 -0.75 4.13 3.88 1s0yB1 VAL 14 HB -0.00 0.08 0.13 -0.04 2.12 2.28 1s0yB1 VAL 14 HG13 -0.00 0.01 0.08 -0.04 0.97 1.02 1s0yB1 VAL 14 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 1s0yB1 ALA 15 H -0.00 0.09 -0.13 -0.55 8.40 7.81 1s0yB1 ALA 15 HA -0.00 0.13 0.40 -0.75 4.34 4.11 1s0yB1 ALA 15 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 1s0yB1 ARG 16 H -0.00 0.05 -0.27 -0.55 8.46 7.69 1s0yB1 ARG 16 HA -0.00 0.09 0.41 -0.75 4.34 4.08 1s0yB1 ARG 16 HB2 -0.00 -0.11 0.15 -0.04 1.90 1.89 1s0yB1 ARG 16 HB3 -0.00 0.06 -0.07 -0.04 1.80 1.74 1s0yB1 ARG 16 HG2 -0.00 -0.00 0.03 -0.04 1.67 1.66 1s0yB1 ARG 16 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 1s0yB1 ARG 16 HD2 -0.00 -0.04 0.08 -0.04 3.22 3.22 1s0yB1 ARG 16 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 1s0yB1 LYS 17 H -0.00 0.47 -0.25 -0.55 8.42 8.08 1s0yB1 LYS 17 HA -0.01 0.03 0.44 -0.75 4.32 4.03 1s0yB1 LYS 17 HB2 -0.01 0.09 0.11 -0.04 1.87 2.02 1s0yB1 LYS 17 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 1s0yB1 LYS 17 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 1s0yB1 LYS 17 HG3 -0.01 -0.08 -0.12 -0.04 1.46 1.21 1s0yB1 LYS 17 HD2 -0.01 0.02 -0.21 -0.04 1.69 1.45 1s0yB1 LYS 17 HD3 -0.01 0.01 -0.55 -0.04 1.68 1.10 1s0yB1 LYS 17 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1s0yB1 LYS 17 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.84 1s0yB1 GLN 18 H -0.00 0.48 -0.23 -0.55 8.47 8.18 1s0yB1 GLN 18 HA -0.00 0.04 0.44 -0.75 4.36 4.08 1s0yB1 GLN 18 HB2 -0.00 0.18 0.18 -0.04 2.15 2.46 1s0yB1 GLN 18 HB3 -0.00 -0.03 0.05 -0.04 2.02 2.00 1s0yB1 GLN 18 HG2 -0.00 0.16 0.09 -0.04 2.40 2.60 1s0yB1 GLN 18 HG3 -0.00 -0.06 -0.00 -0.04 2.39 2.28 1s0yB1 GLN 18 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1s0yB1 GLN 18 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 1s0yB1 GLN 19 H -0.00 0.34 -0.25 -0.55 8.47 8.00 1s0yB1 GLN 19 HA -0.00 0.05 0.51 -0.75 4.36 4.17 1s0yB1 GLN 19 HB2 -0.00 0.02 0.10 -0.04 2.15 2.24 1s0yB1 GLN 19 HB3 -0.00 0.12 0.16 -0.04 2.02 2.26 1s0yB1 GLN 19 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 1s0yB1 GLN 19 HG3 -0.00 -0.01 -0.15 -0.04 2.39 2.18 1s0yB1 GLN 19 HE21 -0.00 0.02 0.00 -0.04 6.97 6.96 1s0yB1 GLN 19 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 1s0yB1 LEU 20 H -0.00 0.53 -0.10 -0.55 8.37 8.25 1s0yB1 LEU 20 HA -0.00 0.02 0.40 -0.75 4.35 4.01 1s0yB1 LEU 20 HB2 -0.00 -0.00 0.08 -0.04 1.64 1.67 1s0yB1 LEU 20 HB3 -0.01 0.09 0.15 -0.04 1.64 1.82 1s0yB1 LEU 20 HG -0.01 0.01 -0.27 -0.04 1.64 1.34 1s0yB1 LEU 20 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1s0yB1 LEU 20 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 1s0yB1 ILE 21 H -0.00 0.42 -0.36 -0.55 8.25 7.76 1s0yB1 ILE 21 HA -0.00 0.03 0.37 -0.75 4.18 3.82 1s0yB1 ILE 21 HB 0.00 0.12 0.16 -0.04 1.89 2.13 1s0yB1 ILE 21 HG12 -0.00 0.38 0.09 -0.04 1.49 1.91 1s0yB1 ILE 21 HG13 0.00 -0.03 -0.00 -0.04 1.21 1.14 1s0yB1 ILE 21 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 1s0yB1 ILE 21 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.70 1s0yB1 ARG 22 H 0.00 0.49 -0.09 -0.55 8.46 8.31 1s0yB1 ARG 22 HA 0.00 0.00 0.40 -0.75 4.34 3.99 1s0yB1 ARG 22 HB2 0.00 0.04 0.17 -0.04 1.90 2.07 1s0yB1 ARG 22 HB3 0.00 0.12 0.21 -0.04 1.80 2.09 1s0yB1 ARG 22 HG2 0.00 -0.00 -0.14 -0.04 1.67 1.48 1s0yB1 ARG 22 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 1s0yB1 ARG 22 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1s0yB1 ARG 22 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1s0yB1 ASP 23 H -0.00 0.63 -0.22 -0.55 8.40 8.26 1s0yB1 ASP 23 HA 0.00 -0.02 0.36 -0.75 4.63 4.21 1s0yB1 ASP 23 HB2 -0.00 0.09 0.12 -0.04 2.71 2.88 1s0yB1 ASP 23 HB3 -0.00 -0.05 0.00 -0.04 2.70 2.61 1s0yB1 VAL 24 H -0.00 0.49 -0.30 -0.55 8.24 7.88 1s0yB1 VAL 24 HA -0.00 -0.01 0.43 -0.75 4.13 3.79 1s0yB1 VAL 24 HB -0.00 0.13 0.15 -0.04 2.12 2.36 1s0yB1 VAL 24 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 1s0yB1 VAL 24 HG23 -0.01 0.05 0.00 -0.04 0.95 0.96 1s0yB1 ILE 25 H 0.00 0.55 -0.07 -0.55 8.25 8.18 1s0yB1 ILE 25 HA 0.01 0.02 0.33 -0.75 4.18 3.79 1s0yB1 ILE 25 HB 0.01 0.07 0.22 -0.04 1.89 2.14 1s0yB1 ILE 25 HG12 0.01 0.27 0.02 -0.04 1.49 1.75 1s0yB1 ILE 25 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 1s0yB1 ILE 25 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1s0yB1 ILE 25 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1s0yB1 ASP 26 H 0.00 0.63 -0.02 -0.55 8.40 8.46 1s0yB1 ASP 26 HA 0.00 -0.00 0.36 -0.75 4.63 4.23 1s0yB1 ASP 26 HB2 0.00 -0.00 0.10 -0.04 2.71 2.77 1s0yB1 ASP 26 HB3 0.00 0.11 0.16 -0.04 2.70 2.93 1s0yB1 VAL 27 H 0.00 0.62 -0.06 -0.55 8.24 8.25 1s0yB1 VAL 27 HA 0.00 0.02 0.49 -0.75 4.13 3.89 1s0yB1 VAL 27 HB -0.00 -0.05 0.10 -0.04 2.12 2.13 1s0yB1 VAL 27 HG13 -0.00 0.10 0.08 -0.04 0.97 1.11 1s0yB1 VAL 27 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.86 1s0yB1 THR 28 H 0.00 0.54 -0.28 -0.55 8.28 8.00 1s0yB1 THR 28 HA 0.00 -0.01 0.54 -0.75 4.39 4.17 1s0yB1 THR 28 HB 0.01 0.24 0.19 -0.04 4.32 4.72 1s0yB1 THR 28 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1s0yB1 ASN 29 H 0.00 0.53 -0.07 -0.55 8.53 8.45 1s0yB1 ASN 29 HA 0.01 0.09 0.45 -0.75 4.76 4.55 1s0yB1 ASN 29 HB2 0.01 0.02 0.08 -0.04 2.88 2.94 1s0yB1 ASN 29 HB3 0.00 0.12 0.16 -0.04 2.79 3.04 1s0yB1 ASN 29 HD21 0.00 -0.08 -0.13 -0.04 7.03 6.78 1s0yB1 ASN 29 HD22 0.00 0.34 -0.11 -0.04 7.74 7.94 1s0yB1 LYS 30 H 0.00 0.31 -0.24 -0.55 8.42 7.93 1s0yB1 LYS 30 HA 0.00 0.13 0.62 -0.75 4.32 4.32 1s0yB1 LYS 30 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1s0yB1 LYS 30 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 1s0yB1 LYS 30 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 1s0yB1 LYS 30 HG3 0.00 -0.01 -0.07 -0.04 1.46 1.34 1s0yB1 LYS 30 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1s0yB1 LYS 30 HD3 0.00 0.03 -0.15 -0.04 1.68 1.52 1s0yB1 LYS 30 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1s0yB1 LYS 30 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91 1s0yB1 SER 31 H 0.00 0.58 0.04 -0.55 8.46 8.53 1s0yB1 SER 31 HA 0.00 0.12 0.68 -0.75 4.49 4.54 1s0yB1 SER 31 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 1s0yB1 SER 31 HB3 0.00 -0.05 0.11 -0.04 3.93 3.94 1s0yB1 ILE 32 H 0.00 0.25 -0.12 -0.55 8.25 7.83 1s0yB1 ILE 32 HA 0.00 0.17 0.85 -0.75 4.18 4.45 1s0yB1 ILE 32 HB 0.01 0.22 0.17 -0.04 1.89 2.25 1s0yB1 ILE 32 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 1s0yB1 ILE 32 HG13 0.00 -0.05 -0.17 -0.04 1.21 0.95 1s0yB1 ILE 32 HG23 0.01 -0.04 -0.10 -0.04 0.93 0.75 1s0yB1 ILE 32 HD13 0.01 -0.01 0.00 -0.04 0.88 0.83 1s0yB1 GLY 33 H 0.00 0.17 -0.24 -0.55 8.43 7.81 1s0yB1 GLY 33 HA2 0.00 0.22 0.35 -0.51 4.01 4.07 1s0yB1 GLY 33 HA3 0.00 0.04 0.53 -0.51 4.01 4.07 1s0yB1 SER 34 H 0.01 0.12 -0.15 -0.55 8.46 7.90 1s0yB1 SER 34 HA 0.01 0.05 0.48 -0.75 4.49 4.28 1s0yB1 SER 34 HB2 0.01 -0.03 -0.12 -0.04 3.95 3.76 1s0yB1 SER 34 HB3 0.01 0.06 -0.15 -0.04 3.93 3.81 1s0yB1 ASP 35 H 0.01 0.12 0.16 -0.55 8.40 8.13 1s0yB1 ASP 35 HA 0.00 0.14 0.45 -0.75 4.63 4.47 1s0yB1 ASP 35 HB2 0.00 0.09 0.15 -0.04 2.71 2.91 1s0yB1 ASP 35 HB3 0.00 -0.04 0.11 -0.04 2.70 2.73 1s0yB1 PRO 36 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1s0yB1 PRO 36 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 1s0yB1 PRO 36 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1s0yB1 PRO 36 HG2 0.00 -0.03 0.08 -0.04 2.03 2.05 1s0yB1 PRO 36 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1s0yB1 PRO 36 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 1s0yB1 PRO 36 HD3 0.00 0.20 0.20 -0.04 3.65 4.02 1s0yB1 LYS 37 H 0.00 0.05 -0.44 -0.55 8.42 7.48 1s0yB1 LYS 37 HA 0.00 0.06 0.32 -0.75 4.32 3.95 1s0yB1 LYS 37 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.79 1s0yB1 LYS 37 HB3 -0.00 0.03 0.05 -0.04 1.79 1.82 1s0yB1 LYS 37 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 1s0yB1 LYS 37 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 1s0yB1 LYS 37 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 1s0yB1 LYS 37 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1s0yB1 LYS 37 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1s0yB1 LYS 37 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1s0yB1 ILE 38 H 0.01 0.64 -0.51 -0.55 8.25 7.83 1s0yB1 ILE 38 HA 0.00 0.17 0.89 -0.75 4.18 4.49 1s0yB1 ILE 38 HB 0.01 -0.02 0.14 -0.04 1.89 1.98 1s0yB1 ILE 38 HG12 0.01 0.18 0.01 -0.04 1.49 1.65 1s0yB1 ILE 38 HG13 0.01 0.06 -0.26 -0.04 1.21 0.98 1s0yB1 ILE 38 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.72 1s0yB1 ILE 38 HD13 0.01 -0.03 0.01 -0.04 0.88 0.82 1s0yB1 ILE 39 H 0.01 0.64 -0.05 -0.55 8.25 8.31 1s0yB1 ILE 39 HA 0.04 0.27 0.85 -0.75 4.18 4.59 1s0yB1 ILE 39 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 1s0yB1 ILE 39 HG12 0.01 0.02 -0.17 -0.04 1.49 1.31 1s0yB1 ILE 39 HG13 0.01 -0.06 -0.11 -0.04 1.21 1.02 1s0yB1 ILE 39 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 1s0yB1 ILE 39 HD13 0.02 0.02 -0.27 -0.04 0.88 0.60 1s0yB1 ASN 40 H 0.10 0.60 0.36 -0.55 8.53 9.04 1s0yB1 ASN 40 HA 0.04 0.13 0.90 -0.75 4.76 5.09 1s0yB1 ASN 40 HB2 0.12 -0.06 0.12 -0.04 2.88 3.02 1s0yB1 ASN 40 HB3 -0.03 -0.04 -0.00 -0.04 2.79 2.67 1s0yB1 ASN 40 HD21 -0.03 0.00 -0.19 -0.04 7.03 6.77 1s0yB1 ASN 40 HD22 0.00 -0.00 -0.14 -0.04 7.74 7.56 1s0yB1 VAL 41 H 0.07 0.22 0.15 -0.55 8.24 8.14 1s0yB1 VAL 41 HA 0.11 0.40 1.10 -0.75 4.13 4.98 1s0yB1 VAL 41 HB 0.03 -0.04 0.05 -0.04 2.12 2.11 1s0yB1 VAL 41 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 1s0yB1 VAL 41 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 1s0yB1 LEU 42 H 0.04 0.64 0.31 -0.55 8.37 8.81 1s0yB1 LEU 42 HA 0.06 0.14 0.90 -0.75 4.35 4.70 1s0yB1 LEU 42 HB2 0.41 0.02 -0.14 -0.04 1.64 1.89 1s0yB1 LEU 42 HB3 0.04 -0.08 0.10 -0.04 1.64 1.66 1s0yB1 LEU 42 HG 0.16 0.01 -0.05 -0.04 1.64 1.72 1s0yB1 LEU 42 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.87 1s0yB1 LEU 42 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 1s0yB1 LEU 43 H -0.01 0.20 0.10 -0.55 8.37 8.12 1s0yB1 LEU 43 HA -0.07 0.18 0.89 -0.75 4.35 4.60 1s0yB1 LEU 43 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 1s0yB1 LEU 43 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.60 1s0yB1 LEU 43 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 1s0yB1 LEU 43 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.84 1s0yB1 LEU 43 HD23 -0.04 0.03 -0.09 -0.04 0.89 0.75 1s0yB1 VAL 44 H -0.12 0.78 0.31 -0.55 8.24 8.66 1s0yB1 VAL 44 HA -0.09 0.10 0.92 -0.75 4.13 4.30 1s0yB1 VAL 44 HB -0.03 0.02 -0.12 -0.04 2.12 1.95 1s0yB1 VAL 44 HG13 -0.23 -0.01 -0.14 -0.04 0.97 0.56 1s0yB1 VAL 44 HG23 -0.13 -0.01 -0.17 -0.04 0.95 0.60 1s0yB1 GLU 45 H -0.16 0.13 0.13 -0.55 8.60 8.15 1s0yB1 GLU 45 HA -0.15 0.36 0.83 -0.75 4.29 4.58 1s0yB1 GLU 45 HB2 -0.08 -0.01 0.06 -0.04 2.09 2.01 1s0yB1 GLU 45 HB3 -0.05 -0.06 -0.07 -0.04 1.99 1.77 1s0yB1 GLU 45 HG2 -0.04 0.08 -0.20 -0.04 2.34 2.13 1s0yB1 GLU 45 HG3 -0.06 -0.02 -0.17 -0.04 2.34 2.04 1s0yB1 HIS 46 H 0.00 0.53 0.33 -0.55 8.41 8.72 1s0yB1 HIS 46 HA 0.02 0.15 0.83 -0.75 4.63 4.87 1s0yB1 HIS 46 HB2 0.02 0.01 -0.21 -0.04 3.26 3.04 1s0yB1 HIS 46 HB3 0.01 -0.00 -0.04 -0.04 3.20 3.12 1s0yB1 HIS 46 HD2 0.11 -0.02 -0.22 -0.04 6.97 6.79 1s0yB1 HIS 46 HE1 0.07 -0.02 -0.11 -0.04 7.75 7.65 1s0yB1 ALA 47 H 0.11 0.19 0.14 -0.55 8.40 8.29 1s0yB1 ALA 47 HA 0.04 0.07 0.64 -0.75 4.34 4.34 1s0yB1 ALA 47 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 1s0yB1 GLU 48 H 0.03 0.18 0.22 -0.55 8.60 8.49 1s0yB1 GLU 48 HA 0.03 0.08 0.33 -0.75 4.29 3.97 1s0yB1 GLU 48 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 1s0yB1 GLU 48 HB3 0.01 0.09 0.02 -0.04 1.99 2.08 1s0yB1 GLU 48 HG2 0.02 -0.03 0.17 -0.04 2.34 2.46 1s0yB1 GLU 48 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 1s0yB1 ALA 49 H 0.01 -0.03 -0.42 -0.55 8.40 7.41 1s0yB1 ALA 49 HA 0.00 0.12 0.39 -0.75 4.34 4.09 1s0yB1 ALA 49 HB3 0.00 -0.01 0.03 -0.04 1.41 1.40 1s0yB1 ASN 50 H 0.01 0.73 -0.16 -0.55 8.53 8.57 1s0yB1 ASN 50 HA -0.03 0.14 0.61 -0.75 4.76 4.73 1s0yB1 ASN 50 HB2 0.02 -0.02 0.09 -0.04 2.88 2.92 1s0yB1 ASN 50 HB3 -0.07 -0.00 0.15 -0.04 2.79 2.83 1s0yB1 ASN 50 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 1s0yB1 ASN 50 HD22 0.06 -0.06 0.08 -0.04 7.74 7.78 1s0yB1 MET 51 H -0.02 0.47 -0.45 -0.55 8.47 7.93 1s0yB1 MET 51 HA -0.08 0.14 0.97 -0.75 4.52 4.79 1s0yB1 MET 51 HB2 0.00 0.03 -0.01 -0.04 2.15 2.13 1s0yB1 MET 51 HB3 -0.02 -0.02 -0.13 -0.04 2.03 1.81 1s0yB1 MET 51 HG2 -0.13 0.10 -0.32 -0.04 2.63 2.24 1s0yB1 MET 51 HG3 0.01 -0.06 -0.51 -0.04 2.56 1.96 1s0yB1 MET 51 HE3 0.07 -0.01 -0.29 -0.04 2.10 1.84 1s0yB1 SER 52 H -0.05 0.19 0.07 -0.55 8.46 8.13 1s0yB1 SER 52 HA -0.02 0.34 0.95 -0.75 4.49 5.02 1s0yB1 SER 52 HB2 -0.02 0.10 -0.16 -0.04 3.95 3.82 1s0yB1 SER 52 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.87 1s0yB1 ILE 53 H -0.01 0.34 0.09 -0.55 8.25 8.12 1s0yB1 ILE 53 HA -0.01 0.15 0.87 -0.75 4.18 4.43 1s0yB1 ILE 53 HB -0.00 0.03 0.09 -0.04 1.89 1.97 1s0yB1 ILE 53 HG12 -0.01 -0.03 -0.21 -0.04 1.49 1.21 1s0yB1 ILE 53 HG13 0.00 0.02 -0.04 -0.04 1.21 1.15 1s0yB1 ILE 53 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1s0yB1 ILE 53 HD13 -0.00 0.03 -0.06 -0.04 0.88 0.80 1s0yB1 SER 54 H -0.01 0.19 0.14 -0.55 8.46 8.23 1s0yB1 SER 54 HA -0.01 0.05 0.33 -0.75 4.49 4.11 1s0yB1 SER 54 HB2 -0.00 0.16 -0.03 -0.04 3.95 4.03 1s0yB1 SER 54 HB3 -0.00 0.02 0.19 -0.04 3.93 4.10 1s0yB1 GLY 55 H -0.01 0.09 -0.34 -0.55 8.43 7.62 1s0yB1 GLY 55 HA2 -0.01 0.01 0.20 -0.51 4.01 3.69 1s0yB1 GLY 55 HA3 -0.01 0.08 0.33 -0.51 4.01 3.90 1s0yB1 ARG 56 H -0.01 0.40 -0.67 -0.55 8.46 7.63 1s0yB1 ARG 56 HA -0.01 0.17 0.41 -0.75 4.34 4.16 1s0yB1 ARG 56 HB2 -0.01 0.06 0.11 -0.04 1.90 2.02 1s0yB1 ARG 56 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.79 1s0yB1 ARG 56 HG2 -0.00 -0.00 -0.04 -0.04 1.67 1.58 1s0yB1 ARG 56 HG3 -0.00 0.14 -0.01 -0.04 1.67 1.75 1s0yB1 ARG 56 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.16 1s0yB1 ARG 56 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16