============================================================================= 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 13 0.840 1.321 -2.818 -1.992 -99.200 -91.000 PHE 18 1.000 7.020 -13.977 -3.252 -99.200 -91.000 TYR 44 0.840 -0.926 7.509 3.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1orlA9 LYS 1 HA -0.01 -0.10 0.20 -0.75 4.32 3.66 1orlA9 LYS 1 HB2 -0.01 0.07 -0.18 -0.04 1.87 1.71 1orlA9 LYS 1 HB3 -0.00 -0.09 0.08 -0.04 1.79 1.74 1orlA9 LYS 1 HG2 0.00 0.00 -0.03 -0.04 1.46 1.39 1orlA9 LYS 1 HG3 0.00 -0.08 0.00 -0.04 1.46 1.34 1orlA9 LYS 1 HD2 0.00 0.08 -0.33 -0.04 1.69 1.41 1orlA9 LYS 1 HD3 0.00 0.00 -0.42 -0.04 1.68 1.23 1orlA9 LYS 1 HE2 0.01 -0.02 -0.19 -0.04 2.99 2.75 1orlA9 LYS 1 HE3 0.00 0.04 -0.17 -0.04 2.99 2.82 1orlA9 SER 2 H -0.02 0.06 0.11 -0.55 8.46 8.06 1orlA9 SER 2 HA -0.14 0.24 0.89 -0.75 4.49 4.72 1orlA9 SER 2 HB2 -0.30 0.00 -0.01 -0.04 3.95 3.60 1orlA9 SER 2 HB3 -0.05 -0.06 0.10 -0.04 3.93 3.88 1orlA9 CYS 3 H -0.19 0.54 0.28 -0.55 8.50 8.59 1orlA9 CYS 3 HA -0.05 0.07 0.67 -0.75 4.58 4.52 1orlA9 CYS 3 HB2 -0.03 0.01 0.04 -0.04 2.97 2.94 1orlA9 CYS 3 HB3 0.07 0.16 0.03 -0.04 2.97 3.19 1orlA9 CYS 4 H -0.01 0.66 0.07 -0.55 8.50 8.67 1orlA9 CYS 4 HA -0.09 0.14 0.71 -0.75 4.58 4.60 1orlA9 CYS 4 HB2 -0.00 0.18 -0.03 -0.04 2.97 3.08 1orlA9 CYS 4 HB3 0.00 -0.13 -0.01 -0.04 2.97 2.79 1orlA9 PRO 5 HA 0.14 0.17 0.63 -0.51 4.44 4.87 1orlA9 PRO 5 HB2 0.08 -0.01 0.03 -0.04 2.28 2.34 1orlA9 PRO 5 HB3 0.22 0.13 0.14 -0.04 2.02 2.47 1orlA9 PRO 5 HG2 0.08 -0.12 0.10 -0.04 2.03 2.05 1orlA9 PRO 5 HG3 0.14 0.17 0.08 -0.04 2.03 2.37 1orlA9 PRO 5 HD2 0.03 0.00 0.06 -0.04 3.68 3.73 1orlA9 PRO 5 HD3 0.13 0.38 -0.01 -0.04 3.65 4.12 1orlA9 ASN 6 H 0.05 0.17 -0.00 -0.55 8.53 8.20 1orlA9 ASN 6 HA 0.03 0.24 0.78 -0.75 4.76 5.05 1orlA9 ASN 6 HB2 0.03 -0.08 0.03 -0.04 2.88 2.83 1orlA9 ASN 6 HB3 0.02 -0.10 0.13 -0.04 2.79 2.80 1orlA9 ASN 6 HD21 0.04 0.00 -0.06 -0.04 7.03 6.97 1orlA9 ASN 6 HD22 0.03 0.10 -0.07 -0.04 7.74 7.75 1orlA9 THR 7 H 0.02 0.26 0.16 -0.55 8.28 8.17 1orlA9 THR 7 HA 0.03 0.13 0.53 -0.75 4.39 4.32 1orlA9 THR 7 HB 0.01 0.01 0.09 -0.04 4.32 4.40 1orlA9 THR 7 HG23 0.01 0.02 0.01 -0.04 1.22 1.23 1orlA9 THR 8 H 0.02 0.09 -0.12 -0.55 8.28 7.72 1orlA9 THR 8 HA 0.02 0.10 0.48 -0.75 4.39 4.25 1orlA9 THR 8 HB 0.02 0.03 0.04 -0.04 4.32 4.37 1orlA9 THR 8 HG23 0.02 0.03 -0.00 -0.04 1.22 1.23 1orlA9 GLY 9 H 0.03 -0.01 -0.41 -0.55 8.43 7.50 1orlA9 GLY 9 HA2 0.04 0.18 0.44 -0.51 4.01 4.17 1orlA9 GLY 9 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 1orlA9 ARG 10 H 0.04 0.38 -0.12 -0.55 8.46 8.21 1orlA9 ARG 10 HA 0.14 0.03 0.39 -0.75 4.34 4.14 1orlA9 ARG 10 HB2 0.05 0.08 0.17 -0.04 1.90 2.16 1orlA9 ARG 10 HB3 0.08 -0.01 -0.01 -0.04 1.80 1.82 1orlA9 ARG 10 HG2 0.03 0.03 0.01 -0.04 1.67 1.70 1orlA9 ARG 10 HG3 0.04 -0.02 -0.00 -0.04 1.67 1.64 1orlA9 ARG 10 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.22 1orlA9 ARG 10 HD3 0.07 -0.06 -0.05 -0.04 3.22 3.15 1orlA9 ASN 11 H 0.05 0.51 -0.21 -0.55 8.53 8.33 1orlA9 ASN 11 HA 0.03 0.01 0.40 -0.75 4.76 4.43 1orlA9 ASN 11 HB2 0.02 -0.00 0.10 -0.04 2.88 2.96 1orlA9 ASN 11 HB3 0.03 0.09 0.23 -0.04 2.79 3.09 1orlA9 ASN 11 HD21 0.02 0.05 -0.02 -0.04 7.03 7.05 1orlA9 ASN 11 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 1orlA9 ILE 12 H 0.05 0.63 -0.04 -0.55 8.25 8.35 1orlA9 ILE 12 HA 0.04 -0.01 0.37 -0.75 4.18 3.82 1orlA9 ILE 12 HB 0.06 0.08 0.21 -0.04 1.89 2.20 1orlA9 ILE 12 HG12 0.03 -0.05 0.04 -0.04 1.49 1.47 1orlA9 ILE 12 HG13 0.03 0.05 0.12 -0.04 1.21 1.38 1orlA9 ILE 12 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 1orlA9 ILE 12 HD13 0.03 0.00 0.01 -0.04 0.88 0.88 1orlA9 TYR 13 H 0.17 0.62 -0.10 -0.55 8.29 8.42 1orlA9 TYR 13 HA 0.01 0.01 0.30 -0.75 4.56 4.12 1orlA9 TYR 13 HB2 -0.01 0.02 0.02 -0.04 3.06 3.05 1orlA9 TYR 13 HB3 0.00 0.11 0.13 -0.04 2.98 3.18 1orlA9 TYR 13 HD2 -0.00 -0.01 -0.20 -0.04 7.15 6.89 1orlA9 TYR 13 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.80 1orlA9 ASN 14 H 0.07 0.70 -0.12 -0.55 8.53 8.63 1orlA9 ASN 14 HA -0.23 -0.02 0.41 -0.75 4.76 4.17 1orlA9 ASN 14 HB2 0.01 0.16 0.17 -0.04 2.88 3.18 1orlA9 ASN 14 HB3 -0.04 -0.05 -0.01 -0.04 2.79 2.65 1orlA9 ASN 14 HD21 0.15 0.47 0.10 -0.04 7.03 7.71 1orlA9 ASN 14 HD22 0.14 -0.07 -0.02 -0.04 7.74 7.75 1orlA9 THR 15 H 0.00 0.66 -0.08 -0.55 8.28 8.31 1orlA9 THR 15 HA 0.06 0.01 0.45 -0.75 4.39 4.15 1orlA9 THR 15 HB 0.02 0.09 0.17 -0.04 4.32 4.56 1orlA9 THR 15 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 1orlA9 CYS 16 H 0.00 0.67 -0.08 -0.55 8.50 8.55 1orlA9 CYS 16 HA 0.01 0.01 0.45 -0.75 4.58 4.30 1orlA9 CYS 16 HB2 0.02 0.02 0.10 -0.04 2.97 3.07 1orlA9 CYS 16 HB3 -0.00 0.16 0.18 -0.04 2.97 3.26 1orlA9 ARG 17 H -0.14 0.64 -0.07 -0.55 8.46 8.33 1orlA9 ARG 17 HA -0.10 0.12 0.48 -0.75 4.34 4.08 1orlA9 ARG 17 HB2 -0.25 0.09 0.18 -0.04 1.90 1.88 1orlA9 ARG 17 HB3 -0.17 -0.05 -0.02 -0.04 1.80 1.53 1orlA9 ARG 17 HG2 -0.43 -0.02 0.01 -0.04 1.67 1.18 1orlA9 ARG 17 HG3 -1.16 -0.04 -0.10 -0.04 1.67 0.33 1orlA9 ARG 17 HD2 -0.17 -0.11 -0.04 -0.04 3.22 2.87 1orlA9 ARG 17 HD3 -0.20 -0.01 -0.02 -0.04 3.22 2.94 1orlA9 PHE 18 H 0.08 0.55 -0.20 -0.55 8.34 8.23 1orlA9 PHE 18 HA -0.05 -0.00 0.39 -0.75 4.62 4.20 1orlA9 PHE 18 HB2 -0.06 -0.01 0.12 -0.04 3.15 3.16 1orlA9 PHE 18 HB3 -0.05 0.10 0.20 -0.04 3.06 3.27 1orlA9 PHE 18 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.18 1orlA9 PHE 18 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.27 1orlA9 PHE 18 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1orlA9 ALA 19 H 0.06 0.50 -0.10 -0.55 8.40 8.32 1orlA9 ALA 19 HA -0.15 -0.02 0.46 -0.75 4.34 3.87 1orlA9 ALA 19 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1orlA9 GLY 20 H -0.07 0.38 -0.15 -0.55 8.43 8.04 1orlA9 GLY 20 HA2 -0.09 0.16 0.18 -0.51 4.01 3.75 1orlA9 GLY 20 HA3 -0.09 0.08 0.76 -0.51 4.01 4.25 1orlA9 GLY 21 H -0.04 0.47 0.22 -0.55 8.43 8.53 1orlA9 GLY 21 HA2 -0.02 0.08 0.73 -0.51 4.01 4.30 1orlA9 GLY 21 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.73 1orlA9 SER 22 H -0.00 0.09 0.13 -0.55 8.46 8.14 1orlA9 SER 22 HA 0.00 0.16 0.37 -0.75 4.49 4.27 1orlA9 SER 22 HB2 0.01 -0.12 0.10 -0.04 3.95 3.90 1orlA9 SER 22 HB3 0.01 -0.03 0.12 -0.04 3.93 3.98 1orlA9 ARG 23 H 0.03 0.18 0.16 -0.55 8.46 8.28 1orlA9 ARG 23 HA 0.16 0.16 0.33 -0.75 4.34 4.23 1orlA9 ARG 23 HB2 0.06 -0.07 0.15 -0.04 1.90 2.00 1orlA9 ARG 23 HB3 0.13 0.06 0.01 -0.04 1.80 1.96 1orlA9 ARG 23 HG2 0.08 0.07 0.05 -0.04 1.67 1.83 1orlA9 ARG 23 HG3 0.04 -0.01 0.12 -0.04 1.67 1.77 1orlA9 ARG 23 HD2 0.08 0.01 0.00 -0.04 3.22 3.27 1orlA9 ARG 23 HD3 0.04 0.05 0.01 -0.04 3.22 3.29 1orlA9 GLU 24 H 0.04 0.10 -0.05 -0.55 8.60 8.14 1orlA9 GLU 24 HA 0.01 0.10 0.39 -0.75 4.29 4.04 1orlA9 GLU 24 HB2 0.01 -0.06 0.06 -0.04 2.09 2.07 1orlA9 GLU 24 HB3 0.00 0.08 0.00 -0.04 1.99 2.03 1orlA9 GLU 24 HG2 -0.00 0.08 0.06 -0.04 2.34 2.43 1orlA9 GLU 24 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 1orlA9 ARG 25 H 0.03 0.01 -0.35 -0.55 8.46 7.60 1orlA9 ARG 25 HA 0.02 0.08 0.33 -0.75 4.34 4.01 1orlA9 ARG 25 HB2 0.01 -0.05 0.08 -0.04 1.90 1.91 1orlA9 ARG 25 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 1orlA9 ARG 25 HG2 0.02 0.04 -0.12 -0.04 1.67 1.57 1orlA9 ARG 25 HG3 0.01 0.01 0.03 -0.04 1.67 1.69 1orlA9 ARG 25 HD2 0.01 0.04 -0.00 -0.04 3.22 3.22 1orlA9 ARG 25 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1orlA9 CYS 26 H 0.06 0.63 -0.14 -0.55 8.50 8.50 1orlA9 CYS 26 HA 0.07 0.02 0.37 -0.75 4.58 4.28 1orlA9 CYS 26 HB2 0.14 0.10 0.03 -0.04 2.97 3.21 1orlA9 CYS 26 HB3 0.09 0.01 0.02 -0.04 2.97 3.06 1orlA9 ALA 27 H 0.15 0.52 -0.26 -0.55 8.40 8.27 1orlA9 ALA 27 HA -0.03 -0.07 0.36 -0.75 4.34 3.85 1orlA9 ALA 27 HB3 -0.12 0.01 -0.09 -0.04 1.41 1.18 1orlA9 LYS 28 H 0.00 0.60 -0.02 -0.55 8.42 8.44 1orlA9 LYS 28 HA -0.04 0.08 0.39 -0.75 4.32 4.00 1orlA9 LYS 28 HB2 -0.01 0.02 0.16 -0.04 1.87 1.99 1orlA9 LYS 28 HB3 0.00 0.05 0.18 -0.04 1.79 1.98 1orlA9 LYS 28 HG2 0.00 0.02 -0.18 -0.04 1.46 1.26 1orlA9 LYS 28 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1orlA9 LYS 28 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1orlA9 LYS 28 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1orlA9 LYS 28 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1orlA9 LYS 28 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.94 1orlA9 LEU 29 H 0.02 0.56 -0.12 -0.55 8.37 8.29 1orlA9 LEU 29 HA 0.02 -0.01 0.35 -0.75 4.35 3.95 1orlA9 LEU 29 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1orlA9 LEU 29 HB3 0.04 0.09 0.12 -0.04 1.64 1.85 1orlA9 LEU 29 HG 0.03 0.01 -0.16 -0.04 1.64 1.47 1orlA9 LEU 29 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1orlA9 LEU 29 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1orlA9 SER 30 H 0.04 0.43 -0.31 -0.55 8.46 8.08 1orlA9 SER 30 HA 0.04 0.01 0.52 -0.75 4.49 4.31 1orlA9 SER 30 HB2 0.06 -0.06 0.19 -0.04 3.95 4.09 1orlA9 SER 30 HB3 0.10 -0.06 0.04 -0.04 3.93 3.97 1orlA9 GLY 31 H -0.02 0.56 0.02 -0.55 8.43 8.44 1orlA9 GLY 31 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 1orlA9 GLY 31 HA3 0.02 0.02 0.78 -0.51 4.01 4.33 1orlA9 CYS 32 H -0.11 0.23 0.19 -0.55 8.50 8.26 1orlA9 CYS 32 HA -0.37 0.13 0.72 -0.75 4.58 4.30 1orlA9 CYS 32 HB2 -0.34 -0.09 -0.01 -0.04 2.97 2.48 1orlA9 CYS 32 HB3 -0.35 0.07 -0.18 -0.04 2.97 2.47 1orlA9 LYS 33 H -0.46 0.69 0.37 -0.55 8.42 8.47 1orlA9 LYS 33 HA -0.22 0.08 0.79 -0.75 4.32 4.22 1orlA9 LYS 33 HB2 -0.23 0.04 0.09 -0.04 1.87 1.73 1orlA9 LYS 33 HB3 -0.15 -0.02 -0.03 -0.04 1.79 1.55 1orlA9 LYS 33 HG2 -1.32 0.05 0.00 -0.04 1.46 0.16 1orlA9 LYS 33 HG3 -0.21 -0.04 -0.02 -0.04 1.46 1.15 1orlA9 LYS 33 HD2 -0.07 -0.03 -0.07 -0.04 1.69 1.47 1orlA9 LYS 33 HD3 -0.14 -0.03 -0.04 -0.04 1.68 1.43 1orlA9 LYS 33 HE2 -0.22 0.11 -0.35 -0.04 2.99 2.49 1orlA9 LYS 33 HE3 -0.64 0.10 -0.45 -0.04 2.99 1.96 1orlA9 ILE 34 H -0.11 0.20 0.11 -0.55 8.25 7.91 1orlA9 ILE 34 HA -0.09 0.24 0.71 -0.75 4.18 4.29 1orlA9 ILE 34 HB -0.03 -0.05 0.09 -0.04 1.89 1.86 1orlA9 ILE 34 HG12 -0.09 0.01 -0.22 -0.04 1.49 1.15 1orlA9 ILE 34 HG13 0.02 -0.15 -0.32 -0.04 1.21 0.71 1orlA9 ILE 34 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.68 1orlA9 ILE 34 HD13 -0.14 0.04 -0.12 -0.04 0.88 0.62 1orlA9 ILE 35 H -0.04 0.62 0.06 -0.55 8.25 8.33 1orlA9 ILE 35 HA -0.02 0.05 0.63 -0.75 4.18 4.10 1orlA9 ILE 35 HB -0.01 -0.09 0.06 -0.04 1.89 1.81 1orlA9 ILE 35 HG12 -0.02 0.16 0.08 -0.04 1.49 1.67 1orlA9 ILE 35 HG13 -0.01 -0.04 0.04 -0.04 1.21 1.17 1orlA9 ILE 35 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 1orlA9 ILE 35 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1orlA9 SER 36 H -0.01 0.18 0.06 -0.55 8.46 8.15 1orlA9 SER 36 HA -0.00 0.16 0.61 -0.75 4.49 4.50 1orlA9 SER 36 HB2 -0.00 0.02 0.13 -0.04 3.95 4.05 1orlA9 SER 36 HB3 0.00 0.03 0.19 -0.04 3.93 4.11 1orlA9 ALA 37 H -0.00 0.27 -0.62 -0.55 8.40 7.50 1orlA9 ALA 37 HA 0.00 0.15 0.64 -0.75 4.34 4.38 1orlA9 ALA 37 HB3 0.00 0.01 -0.01 -0.04 1.41 1.38 1orlA9 SER 38 H 0.00 0.10 -0.24 -0.55 8.46 7.77 1orlA9 SER 38 HA 0.00 0.07 0.28 -0.75 4.49 4.09 1orlA9 SER 38 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.84 1orlA9 SER 38 HB3 0.00 0.10 -0.03 -0.04 3.93 3.96 1orlA9 THR 39 H 0.00 0.17 -0.28 -0.55 8.28 7.62 1orlA9 THR 39 HA 0.01 0.10 0.64 -0.75 4.39 4.38 1orlA9 THR 39 HB 0.01 -0.09 -0.18 -0.04 4.32 4.01 1orlA9 THR 39 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1orlA9 CYS 40 H 0.01 0.25 0.12 -0.55 8.50 8.34 1orlA9 CYS 40 HA 0.03 0.13 0.44 -0.75 4.58 4.43 1orlA9 CYS 40 HB2 0.03 -0.06 -0.01 -0.04 2.97 2.89 1orlA9 CYS 40 HB3 0.06 0.06 0.04 -0.04 2.97 3.09 1orlA9 PRO 41 HA 0.02 0.12 0.46 -0.51 4.44 4.53 1orlA9 PRO 41 HB2 0.02 0.04 -0.06 -0.04 2.28 2.24 1orlA9 PRO 41 HB3 0.04 0.04 0.02 -0.04 2.02 2.08 1orlA9 PRO 41 HG2 0.18 -0.06 -0.06 -0.04 2.03 2.05 1orlA9 PRO 41 HG3 0.14 0.07 -0.02 -0.04 2.03 2.18 1orlA9 PRO 41 HD2 0.14 0.15 0.17 -0.04 3.68 4.10 1orlA9 PRO 41 HD3 0.06 0.15 0.07 -0.04 3.65 3.89 1orlA9 SER 42 H -0.01 0.15 0.07 -0.55 8.46 8.12 1orlA9 SER 42 HA -0.03 0.12 0.44 -0.75 4.49 4.26 1orlA9 SER 42 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 1orlA9 SER 42 HB3 -0.03 -0.00 0.20 -0.04 3.93 4.06 1orlA9 ASP 43 H -0.08 0.42 0.04 -0.55 8.40 8.23 1orlA9 ASP 43 HA -0.26 0.10 0.61 -0.75 4.63 4.33 1orlA9 ASP 43 HB2 -0.42 -0.00 -0.18 -0.04 2.71 2.07 1orlA9 ASP 43 HB3 -0.83 0.02 -0.06 -0.04 2.70 1.79 1orlA9 TYR 44 H -0.04 0.22 0.02 -0.55 8.29 7.94 1orlA9 TYR 44 HA -0.02 0.18 0.61 -0.75 4.56 4.57 1orlA9 TYR 44 HB2 -0.03 0.01 0.02 -0.04 3.06 3.02 1orlA9 TYR 44 HB3 -0.04 -0.05 -0.56 -0.04 2.98 2.30 1orlA9 TYR 44 HD2 -0.02 -0.05 -0.14 -0.04 7.15 6.90 1orlA9 TYR 44 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 1orlA9 PRO 45 HA 0.02 0.10 0.26 -0.51 4.44 4.32 1orlA9 PRO 45 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 1orlA9 PRO 45 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.96 1orlA9 PRO 45 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 1orlA9 PRO 45 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.99 1orlA9 PRO 45 HD2 0.01 0.20 0.24 -0.04 3.68 4.10 1orlA9 PRO 45 HD3 -0.05 0.09 -0.33 -0.04 3.65 3.32 1orlA9 LYS 46 H 0.05 0.49 -0.29 -0.55 8.42 8.11 1orlA9 LYS 46 HA 0.02 0.20 0.60 -0.75 4.32 4.39 1orlA9 LYS 46 HB2 0.03 0.04 -0.25 -0.04 1.87 1.65 1orlA9 LYS 46 HB3 0.02 -0.04 -0.08 -0.04 1.79 1.65 1orlA9 LYS 46 HG2 0.02 -0.12 -0.14 -0.04 1.46 1.17 1orlA9 LYS 46 HG3 0.02 0.07 -0.07 -0.04 1.46 1.44 1orlA9 LYS 46 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1orlA9 LYS 46 HD3 0.02 0.02 -0.44 -0.04 1.68 1.23 1orlA9 LYS 46 HE2 0.03 0.12 -0.30 -0.04 2.99 2.80 1orlA9 LYS 46 HE3 0.02 -0.30 -0.18 -0.04 2.99 2.49