============================================================================= 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. HIS 4 0.900 12.647 7.381 -2.264 -99.200 -91.000 PHE 15 1.000 -2.276 7.939 -0.985 -99.200 -91.000 HIS 26 0.900 3.090 14.775 1.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otrA13 ASN 6 H 0.01 0.21 0.05 -0.55 8.53 8.25 1otrA13 ASN 6 HA 0.01 -0.16 0.19 -0.75 4.76 4.05 1otrA13 ASN 6 HB2 -0.00 0.02 0.03 -0.04 2.88 2.88 1otrA13 ASN 6 HB3 -0.00 0.03 0.03 -0.04 2.79 2.80 1otrA13 ASN 6 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 1otrA13 ASN 6 HD22 -0.04 -0.00 -0.05 -0.04 7.74 7.61 1otrA13 ASP 7 H 0.02 -0.04 0.05 -0.55 8.40 7.88 1otrA13 ASP 7 HA 0.01 0.19 0.61 -0.75 4.63 4.68 1otrA13 ASP 7 HB2 0.02 -0.07 0.00 -0.04 2.71 2.62 1otrA13 ASP 7 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1otrA13 ASP 8 H 0.04 0.09 0.06 -0.55 8.40 8.05 1otrA13 ASP 8 HA 0.06 0.09 0.52 -0.75 4.63 4.55 1otrA13 ASP 8 HB2 0.03 0.33 0.00 -0.04 2.71 3.04 1otrA13 ASP 8 HB3 0.04 -0.00 0.06 -0.04 2.70 2.75 1otrA13 HIS 9 H 0.19 0.27 0.16 -0.55 8.41 8.49 1otrA13 HIS 9 HA 0.01 0.14 0.61 -0.75 4.63 4.64 1otrA13 HIS 9 HB2 0.02 0.10 0.12 -0.04 3.26 3.46 1otrA13 HIS 9 HB3 0.01 0.05 0.14 -0.04 3.20 3.36 1otrA13 HIS 9 HD2 0.01 0.15 -0.10 -0.04 6.97 6.99 1otrA13 HIS 9 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1otrA13 GLU 10 H 0.29 0.09 -0.11 -0.55 8.60 8.32 1otrA13 GLU 10 HA -0.20 0.11 0.34 -0.75 4.29 3.79 1otrA13 GLU 10 HB2 0.06 -0.00 0.03 -0.04 2.09 2.13 1otrA13 GLU 10 HB3 0.01 0.08 0.01 -0.04 1.99 2.04 1otrA13 GLU 10 HG2 0.10 0.05 0.03 -0.04 2.34 2.48 1otrA13 GLU 10 HG3 0.28 -0.09 0.09 -0.04 2.34 2.57 1otrA13 SER 11 H 0.03 0.14 -0.47 -0.55 8.46 7.61 1otrA13 SER 11 HA -0.00 0.09 0.38 -0.75 4.49 4.21 1otrA13 SER 11 HB2 0.02 0.18 0.14 -0.04 3.95 4.26 1otrA13 SER 11 HB3 0.01 0.04 0.00 -0.04 3.93 3.93 1otrA13 LYS 12 H 0.01 0.20 -0.14 -0.55 8.42 7.93 1otrA13 LYS 12 HA 0.00 0.04 0.40 -0.75 4.32 4.01 1otrA13 LYS 12 HB2 0.01 0.16 0.16 -0.04 1.87 2.16 1otrA13 LYS 12 HB3 0.02 -0.02 0.03 -0.04 1.79 1.77 1otrA13 LYS 12 HG2 0.02 -0.02 0.07 -0.04 1.46 1.49 1otrA13 LYS 12 HG3 0.03 0.01 0.16 -0.04 1.46 1.63 1otrA13 LYS 12 HD2 0.07 -0.03 0.11 -0.04 1.69 1.80 1otrA13 LYS 12 HD3 0.04 0.02 0.07 -0.04 1.68 1.76 1otrA13 LYS 12 HE2 0.03 -0.04 0.06 -0.04 2.99 3.00 1otrA13 LYS 12 HE3 0.04 -0.08 0.02 -0.04 2.99 2.94 1otrA13 LEU 13 H -0.08 0.57 -0.26 -0.55 8.37 8.05 1otrA13 LEU 13 HA -0.03 0.03 0.33 -0.75 4.35 3.93 1otrA13 LEU 13 HB2 -0.27 -0.00 0.00 -0.04 1.64 1.32 1otrA13 LEU 13 HB3 -0.14 0.17 0.15 -0.04 1.64 1.77 1otrA13 LEU 13 HG -0.04 -0.00 -0.17 -0.04 1.64 1.38 1otrA13 LEU 13 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.71 1otrA13 LEU 13 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.66 1otrA13 SER 14 H -0.03 0.47 -0.30 -0.55 8.46 8.06 1otrA13 SER 14 HA -0.01 -0.01 0.41 -0.75 4.49 4.13 1otrA13 SER 14 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1otrA13 SER 14 HB3 -0.01 0.24 0.24 -0.04 3.93 4.36 1otrA13 ILE 15 H -0.01 0.44 -0.16 -0.55 8.25 7.97 1otrA13 ILE 15 HA -0.03 0.01 0.37 -0.75 4.18 3.78 1otrA13 ILE 15 HB -0.00 0.19 0.18 -0.04 1.89 2.22 1otrA13 ILE 15 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.41 1otrA13 ILE 15 HG13 -0.03 -0.01 0.03 -0.04 1.21 1.17 1otrA13 ILE 15 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1otrA13 ILE 15 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1otrA13 LEU 16 H 0.03 0.37 -0.36 -0.55 8.37 7.86 1otrA13 LEU 16 HA 0.15 -0.01 0.37 -0.75 4.35 4.11 1otrA13 LEU 16 HB2 0.09 0.23 0.17 -0.04 1.64 2.09 1otrA13 LEU 16 HB3 0.23 -0.06 -0.00 -0.04 1.64 1.77 1otrA13 LEU 16 HG 0.07 0.27 0.00 -0.04 1.64 1.94 1otrA13 LEU 16 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 1otrA13 LEU 16 HD23 0.25 -0.02 -0.04 -0.04 0.89 1.03 1otrA13 MET 17 H 0.05 0.50 -0.11 -0.55 8.47 8.37 1otrA13 MET 17 HA 0.09 0.07 0.39 -0.75 4.52 4.32 1otrA13 MET 17 HB2 0.02 0.08 0.16 -0.04 2.15 2.37 1otrA13 MET 17 HB3 0.03 -0.04 0.01 -0.04 2.03 1.98 1otrA13 MET 17 HG2 0.03 -0.09 0.04 -0.04 2.63 2.58 1otrA13 MET 17 HG3 0.02 0.27 0.08 -0.04 2.56 2.89 1otrA13 MET 17 HE3 0.00 0.02 0.02 -0.04 2.10 2.10 1otrA13 ASP 18 H -0.01 0.46 -0.09 -0.55 8.40 8.22 1otrA13 ASP 18 HA -0.01 0.03 0.35 -0.75 4.63 4.24 1otrA13 ASP 18 HB2 -0.02 -0.05 0.06 -0.04 2.71 2.66 1otrA13 ASP 18 HB3 -0.04 0.03 0.07 -0.04 2.70 2.71 1otrA13 MET 19 H -0.12 0.58 -0.17 -0.55 8.47 8.22 1otrA13 MET 19 HA -0.23 -0.04 0.39 -0.75 4.52 3.89 1otrA13 MET 19 HB2 -0.29 0.03 0.10 -0.04 2.15 1.94 1otrA13 MET 19 HB3 -0.79 0.01 0.12 -0.04 2.03 1.34 1otrA13 MET 19 HG2 -0.94 0.02 -0.16 -0.04 2.63 1.51 1otrA13 MET 19 HG3 -0.35 -0.05 0.02 -0.04 2.56 2.14 1otrA13 MET 19 HE3 -0.12 -0.02 -0.06 -0.04 2.10 1.85 1otrA13 PHE 20 H -0.11 0.56 -0.20 -0.55 8.34 8.04 1otrA13 PHE 20 HA -0.00 0.18 0.86 -0.75 4.62 4.90 1otrA13 PHE 20 HB2 0.00 0.03 0.24 -0.04 3.15 3.38 1otrA13 PHE 20 HB3 -0.00 -0.11 0.08 -0.04 3.06 2.99 1otrA13 PHE 20 HD2 -0.01 0.14 0.02 -0.04 7.28 7.40 1otrA13 PHE 20 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.21 1otrA13 PHE 20 HZ -0.02 -0.06 -0.01 -0.04 7.32 7.19 1otrA13 PRO 21 HA 0.04 0.15 0.45 -0.51 4.44 4.57 1otrA13 PRO 21 HB2 0.02 -0.05 0.24 -0.04 2.28 2.44 1otrA13 PRO 21 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1otrA13 PRO 21 HG2 0.03 -0.05 0.08 -0.04 2.03 2.05 1otrA13 PRO 21 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1otrA13 PRO 21 HD2 0.06 0.00 0.19 -0.04 3.68 3.88 1otrA13 PRO 21 HD3 -0.02 0.46 -0.09 -0.04 3.65 3.96 1otrA13 ALA 22 H 0.09 0.59 -0.15 -0.55 8.40 8.38 1otrA13 ALA 22 HA 0.03 0.07 0.49 -0.75 4.34 4.18 1otrA13 ALA 22 HB3 0.04 0.00 -0.17 -0.04 1.41 1.25 1otrA13 ILE 23 H 0.08 0.15 0.06 -0.55 8.25 7.99 1otrA13 ILE 23 HA 0.01 0.03 0.56 -0.75 4.18 4.03 1otrA13 ILE 23 HB 0.01 0.08 0.12 -0.04 1.89 2.05 1otrA13 ILE 23 HG12 -0.12 0.04 0.01 -0.04 1.49 1.37 1otrA13 ILE 23 HG13 -0.02 0.00 -0.01 -0.04 1.21 1.14 1otrA13 ILE 23 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1otrA13 ILE 23 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 1otrA13 SER 24 H 0.01 0.10 0.21 -0.55 8.46 8.24 1otrA13 SER 24 HA 0.02 0.15 0.43 -0.75 4.49 4.33 1otrA13 SER 24 HB2 0.00 -0.08 0.12 -0.04 3.95 3.96 1otrA13 SER 24 HB3 0.01 0.15 0.17 -0.04 3.93 4.22 1otrA13 LYS 25 H 0.01 0.20 0.19 -0.55 8.42 8.27 1otrA13 LYS 25 HA 0.02 0.16 0.38 -0.75 4.32 4.13 1otrA13 LYS 25 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 1otrA13 LYS 25 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1otrA13 LYS 25 HG2 -0.00 -0.04 -0.23 -0.04 1.46 1.15 1otrA13 LYS 25 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 1otrA13 LYS 25 HD2 0.00 0.05 -0.01 -0.04 1.69 1.69 1otrA13 LYS 25 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1otrA13 LYS 25 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1otrA13 LYS 25 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.86 1otrA13 SER 26 H -0.00 0.09 -0.19 -0.55 8.46 7.81 1otrA13 SER 26 HA -0.01 0.09 0.36 -0.75 4.49 4.17 1otrA13 SER 26 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.91 1otrA13 SER 26 HB3 -0.02 0.07 -0.01 -0.04 3.93 3.92 1otrA13 LYS 27 H -0.02 0.12 -0.28 -0.55 8.42 7.68 1otrA13 LYS 27 HA -0.13 0.06 0.39 -0.75 4.32 3.88 1otrA13 LYS 27 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 1otrA13 LYS 27 HB3 0.01 0.13 0.07 -0.04 1.79 1.96 1otrA13 LYS 27 HG2 0.17 0.02 -0.19 -0.04 1.46 1.41 1otrA13 LYS 27 HG3 -0.08 -0.01 0.02 -0.04 1.46 1.35 1otrA13 LYS 27 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 1otrA13 LYS 27 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1otrA13 LYS 27 HE2 0.05 0.05 -0.02 -0.04 2.99 3.03 1otrA13 LYS 27 HE3 0.29 0.02 -0.05 -0.04 2.99 3.22 1otrA13 LEU 28 H 0.02 0.44 -0.20 -0.55 8.37 8.09 1otrA13 LEU 28 HA 0.16 0.03 0.32 -0.75 4.35 4.11 1otrA13 LEU 28 HB2 0.04 0.10 0.07 -0.04 1.64 1.81 1otrA13 LEU 28 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.60 1otrA13 LEU 28 HG 0.05 0.11 -0.11 -0.04 1.64 1.64 1otrA13 LEU 28 HD13 0.16 0.01 -0.30 -0.04 0.93 0.76 1otrA13 LEU 28 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1otrA13 GLN 29 H -0.01 0.51 -0.33 -0.55 8.47 8.08 1otrA13 GLN 29 HA -0.04 -0.02 0.37 -0.75 4.36 3.91 1otrA13 GLN 29 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 1otrA13 GLN 29 HB3 -0.02 0.19 0.16 -0.04 2.02 2.31 1otrA13 GLN 29 HG2 0.04 0.01 -0.21 -0.04 2.40 2.20 1otrA13 GLN 29 HG3 0.02 -0.07 0.00 -0.04 2.39 2.30 1otrA13 GLN 29 HE21 0.03 0.02 -0.07 -0.04 6.97 6.91 1otrA13 GLN 29 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1otrA13 VAL 30 H -0.08 0.49 -0.17 -0.55 8.24 7.93 1otrA13 VAL 30 HA -0.05 0.01 0.40 -0.75 4.13 3.74 1otrA13 VAL 30 HB -0.34 0.14 0.18 -0.04 2.12 2.06 1otrA13 VAL 30 HG13 -0.13 -0.02 -0.06 -0.04 0.97 0.72 1otrA13 VAL 30 HG23 -0.09 0.04 0.03 -0.04 0.95 0.90 1otrA13 HIS 31 H -0.23 0.55 -0.12 -0.55 8.41 8.06 1otrA13 HIS 31 HA -0.01 0.02 0.38 -0.75 4.63 4.27 1otrA13 HIS 31 HB2 -0.03 0.10 0.08 -0.04 3.26 3.37 1otrA13 HIS 31 HB3 -0.03 -0.05 -0.01 -0.04 3.20 3.07 1otrA13 HIS 31 HD2 -0.09 -0.07 -0.29 -0.04 6.97 6.48 1otrA13 HIS 31 HE1 -0.04 0.02 -0.04 -0.04 7.75 7.64 1otrA13 LEU 32 H 0.08 0.54 -0.25 -0.55 8.37 8.19 1otrA13 LEU 32 HA 0.08 -0.03 0.24 -0.75 4.35 3.88 1otrA13 LEU 32 HB2 0.03 0.05 0.02 -0.04 1.64 1.71 1otrA13 LEU 32 HB3 0.04 0.12 0.06 -0.04 1.64 1.81 1otrA13 LEU 32 HG 0.18 0.09 -0.21 -0.04 1.64 1.66 1otrA13 LEU 32 HD13 0.06 -0.06 -0.17 -0.04 0.93 0.71 1otrA13 LEU 32 HD23 -0.20 -0.04 -0.09 -0.04 0.89 0.52 1otrA13 LEU 33 H 0.07 0.48 -0.29 -0.55 8.37 8.08 1otrA13 LEU 33 HA 0.08 0.09 0.38 -0.75 4.35 4.15 1otrA13 LEU 33 HB2 0.03 0.13 0.17 -0.04 1.64 1.93 1otrA13 LEU 33 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 1otrA13 LEU 33 HG 0.13 0.28 0.07 -0.04 1.64 2.08 1otrA13 LEU 33 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.83 1otrA13 LEU 33 HD23 0.11 -0.03 0.00 -0.04 0.89 0.93 1otrA13 GLU 34 H 0.03 0.54 -0.13 -0.55 8.60 8.50 1otrA13 GLU 34 HA 0.02 0.02 0.42 -0.75 4.29 3.99 1otrA13 GLU 34 HB2 0.06 0.07 0.16 -0.04 2.09 2.34 1otrA13 GLU 34 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 1otrA13 GLU 34 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 1otrA13 GLU 34 HG3 -0.00 0.38 0.10 -0.04 2.34 2.78 1otrA13 ASN 35 H 0.05 0.57 -0.17 -0.55 8.53 8.43 1otrA13 ASN 35 HA 0.03 0.12 0.56 -0.75 4.76 4.71 1otrA13 ASN 35 HB2 0.05 0.08 0.13 -0.04 2.88 3.10 1otrA13 ASN 35 HB3 0.03 -0.16 0.23 -0.04 2.79 2.86 1otrA13 ASN 35 HD21 0.06 0.07 -0.00 -0.04 7.03 7.11 1otrA13 ASN 35 HD22 0.04 0.00 -0.02 -0.04 7.74 7.72 1otrA13 ASN 36 H 0.03 0.45 -1.14 -0.55 8.53 7.32 1otrA13 ASN 36 HA 0.02 0.09 0.39 -0.75 4.76 4.51 1otrA13 ASN 36 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 1otrA13 ASN 36 HB3 0.02 -0.05 0.05 -0.04 2.79 2.77 1otrA13 ASN 36 HD21 0.02 -0.02 -0.16 -0.04 7.03 6.82 1otrA13 ASN 36 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1otrA13 ASN 37 H 0.04 0.39 0.48 -0.55 8.53 8.89 1otrA13 ASN 37 HA 0.09 0.11 0.28 -0.75 4.76 4.49 1otrA13 ASN 37 HB2 0.09 -0.14 0.21 -0.04 2.88 2.99 1otrA13 ASN 37 HB3 0.08 0.24 0.08 -0.04 2.79 3.15 1otrA13 ASN 37 HD21 0.02 0.10 -0.20 -0.04 7.03 6.91 1otrA13 ASN 37 HD22 0.02 0.01 -0.08 -0.04 7.74 7.64 1otrA13 ASP 38 H 0.04 0.50 0.26 -0.55 8.40 8.65 1otrA13 ASP 38 HA 0.03 0.09 0.78 -0.75 4.63 4.78 1otrA13 ASP 38 HB2 0.02 0.12 0.19 -0.04 2.71 3.00 1otrA13 ASP 38 HB3 0.03 0.00 0.23 -0.04 2.70 2.92 1otrA13 LEU 39 H 0.03 0.19 0.23 -0.55 8.37 8.27 1otrA13 LEU 39 HA 0.05 0.16 0.56 -0.75 4.35 4.36 1otrA13 LEU 39 HB2 0.02 -0.04 0.19 -0.04 1.64 1.77 1otrA13 LEU 39 HB3 0.03 0.07 -0.01 -0.04 1.64 1.70 1otrA13 LEU 39 HG 0.03 0.05 0.04 -0.04 1.64 1.72 1otrA13 LEU 39 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1otrA13 LEU 39 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 1otrA13 ASP 40 H 0.02 0.10 0.09 -0.55 8.40 8.07 1otrA13 ASP 40 HA 0.02 0.13 0.34 -0.75 4.63 4.37 1otrA13 ASP 40 HB2 0.01 0.09 0.03 -0.04 2.71 2.80 1otrA13 ASP 40 HB3 0.01 0.03 0.12 -0.04 2.70 2.82 1otrA13 LEU 41 H 0.02 -0.03 -0.42 -0.55 8.37 7.40 1otrA13 LEU 41 HA 0.01 0.13 0.40 -0.75 4.35 4.14 1otrA13 LEU 41 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 1otrA13 LEU 41 HB3 0.02 -0.04 0.10 -0.04 1.64 1.68 1otrA13 LEU 41 HG 0.01 0.05 -0.20 -0.04 1.64 1.45 1otrA13 LEU 41 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 1otrA13 LEU 41 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 1otrA13 THR 42 H 0.03 0.27 -0.10 -0.55 8.28 7.93 1otrA13 THR 42 HA -0.01 0.05 0.32 -0.75 4.39 4.00 1otrA13 THR 42 HB 0.05 0.01 0.17 -0.04 4.32 4.51 1otrA13 THR 42 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.98 1otrA13 ILE 43 H 0.06 0.48 -0.05 -0.55 8.25 8.19 1otrA13 ILE 43 HA 0.15 0.00 0.34 -0.75 4.18 3.91 1otrA13 ILE 43 HB 0.08 0.10 -0.00 -0.04 1.89 2.03 1otrA13 ILE 43 HG12 0.30 -0.01 -0.00 -0.04 1.49 1.74 1otrA13 ILE 43 HG13 0.11 -0.01 0.12 -0.04 1.21 1.39 1otrA13 ILE 43 HG23 0.25 -0.01 -0.12 -0.04 0.93 1.02 1otrA13 ILE 43 HD13 0.05 -0.04 -0.08 -0.04 0.88 0.76 1otrA13 GLY 44 H 0.03 0.24 -0.65 -0.55 8.43 7.50 1otrA13 GLY 44 HA2 0.03 -0.06 0.37 -0.51 4.01 3.84 1otrA13 GLY 44 HA3 0.01 0.12 0.38 -0.51 4.01 4.01 1otrA13 LEU 45 H -0.03 0.52 -0.13 -0.55 8.37 8.18 1otrA13 LEU 45 HA -0.04 0.02 0.41 -0.75 4.35 3.98 1otrA13 LEU 45 HB2 -0.11 0.12 0.13 -0.04 1.64 1.73 1otrA13 LEU 45 HB3 -0.11 -0.00 -0.04 -0.04 1.64 1.44 1otrA13 LEU 45 HG -0.04 -0.04 -0.01 -0.04 1.64 1.51 1otrA13 LEU 45 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.86 1otrA13 LEU 45 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 1otrA13 LEU 46 H -0.13 0.41 -0.22 -0.55 8.37 7.89 1otrA13 LEU 46 HA -0.29 0.00 0.30 -0.75 4.35 3.60 1otrA13 LEU 46 HB2 -0.18 0.06 0.17 -0.04 1.64 1.66 1otrA13 LEU 46 HB3 -0.87 -0.03 -0.06 -0.04 1.64 0.65 1otrA13 LEU 46 HG -0.69 -0.06 -0.06 -0.04 1.64 0.78 1otrA13 LEU 46 HD13 -0.58 -0.01 -0.02 -0.04 0.93 0.28 1otrA13 LEU 46 HD23 -0.46 0.03 -0.07 -0.04 0.89 0.35 1otrA13 LEU 47 H 0.02 0.61 -0.23 -0.55 8.37 8.22 1otrA13 LEU 47 HA 0.11 -0.01 0.39 -0.75 4.35 4.09 1otrA13 LEU 47 HB2 0.03 0.13 0.13 -0.04 1.64 1.90 1otrA13 LEU 47 HB3 0.05 -0.08 0.04 -0.04 1.64 1.60 1otrA13 LEU 47 HG 0.10 0.38 0.03 -0.04 1.64 2.11 1otrA13 LEU 47 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 1otrA13 LEU 47 HD23 0.17 -0.03 -0.03 -0.04 0.89 0.96 1otrA13 LYS 48 H -0.01 0.35 -0.26 -0.55 8.42 7.94 1otrA13 LYS 48 HA -0.01 -0.00 0.50 -0.75 4.32 4.06 1otrA13 LYS 48 HB2 -0.02 0.10 0.14 -0.04 1.87 2.04 1otrA13 LYS 48 HB3 -0.01 -0.06 0.12 -0.04 1.79 1.80 1otrA13 LYS 48 HG2 -0.00 -0.05 -0.03 -0.04 1.46 1.34 1otrA13 LYS 48 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 1otrA13 LYS 48 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1otrA13 LYS 48 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1otrA13 LYS 48 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1otrA13 LYS 48 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 1otrA13 GLU 49 H -0.03 0.45 -0.87 -0.55 8.60 7.60 1otrA13 GLU 49 HA -0.07 0.02 0.35 -0.75 4.29 3.84 1otrA13 GLU 49 HB2 -0.09 0.27 0.17 -0.04 2.09 2.40 1otrA13 GLU 49 HB3 -0.03 -0.11 0.10 -0.04 1.99 1.92 1otrA13 GLU 49 HG2 -0.03 -0.02 -0.20 -0.04 2.34 2.06 1otrA13 GLU 49 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.22 1otrA13 ASN 50 H -0.01 0.03 -0.21 -0.55 8.53 7.79 1otrA13 ASN 50 HA -0.01 0.10 0.36 -0.75 4.76 4.46 1otrA13 ASN 50 HB2 -0.00 -0.14 0.20 -0.04 2.88 2.90 1otrA13 ASN 50 HB3 -0.00 0.01 0.10 -0.04 2.79 2.85 1otrA13 ASN 50 HD21 0.00 0.00 0.05 -0.04 7.03 7.05 1otrA13 ASN 50 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1otrA13 ASP 51 H -0.00 0.02 0.09 -0.55 8.40 7.95 1otrA13 ASP 51 HA -0.00 -0.03 0.32 -0.75 4.63 4.16 1otrA13 ASP 51 HB2 -0.00 -0.05 -0.14 -0.04 2.71 2.48 1otrA13 ASP 51 HB3 -0.01 0.22 0.10 -0.04 2.70 2.97 1otrA13 ASP 52 H -0.01 0.03 0.16 -0.55 8.40 8.04 1otrA13 ASP 52 HA -0.01 -0.09 0.43 -0.75 4.63 4.22 1otrA13 ASP 52 HB2 -0.01 0.15 -0.07 -0.04 2.71 2.74 1otrA13 ASP 52 HB3 -0.01 0.18 -0.01 -0.04 2.70 2.82 1otrA13 LYS 53 H -0.00 0.10 0.13 -0.55 8.42 8.10 1otrA13 LYS 53 HA -0.00 0.14 0.73 -0.75 4.32 4.44 1otrA13 LYS 53 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 1otrA13 LYS 53 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 1otrA13 LYS 53 HG2 -0.00 0.04 -0.08 -0.04 1.46 1.38 1otrA13 LYS 53 HG3 -0.00 -0.05 -0.04 -0.04 1.46 1.33 1otrA13 LYS 53 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 1otrA13 LYS 53 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1otrA13 LYS 53 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1otrA13 LYS 53 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1otrA13 SER 54 H -0.00 0.14 0.07 -0.55 8.46 8.12 1otrA13 SER 54 HA -0.00 0.13 0.19 -0.75 4.49 4.05 1otrA13 SER 54 HB2 -0.00 0.02 0.07 -0.04 3.95 3.99 1otrA13 SER 54 HB3 -0.00 0.05 0.08 -0.04 3.93 4.02