============================================================================= 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 1.207 -3.010 -1.992 -99.200 -91.000 PHE 18 1.000 6.999 -10.898 -4.606 -99.200 -91.000 TYR 44 0.840 -1.080 7.364 3.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1orlA7 LYS 1 HA -0.02 -0.10 0.19 -0.75 4.32 3.64 1orlA7 LYS 1 HB2 -0.02 0.07 0.01 -0.04 1.87 1.89 1orlA7 LYS 1 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1orlA7 LYS 1 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 1orlA7 LYS 1 HG3 -0.02 0.03 -0.29 -0.04 1.46 1.14 1orlA7 LYS 1 HD2 -0.00 -0.00 -0.10 -0.04 1.69 1.54 1orlA7 LYS 1 HD3 -0.00 -0.16 -0.30 -0.04 1.68 1.17 1orlA7 LYS 1 HE2 0.00 0.02 -0.17 -0.04 2.99 2.79 1orlA7 LYS 1 HE3 -0.00 -0.02 -0.26 -0.04 2.99 2.67 1orlA7 SER 2 H -0.04 0.09 0.11 -0.55 8.46 8.08 1orlA7 SER 2 HA -0.15 0.26 0.92 -0.75 4.49 4.77 1orlA7 SER 2 HB2 -0.13 -0.03 0.04 -0.04 3.95 3.79 1orlA7 SER 2 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.84 1orlA7 CYS 3 H -0.21 0.55 0.22 -0.55 8.50 8.52 1orlA7 CYS 3 HA -0.04 0.17 0.68 -0.75 4.58 4.63 1orlA7 CYS 3 HB2 -0.09 -0.09 0.10 -0.04 2.97 2.85 1orlA7 CYS 3 HB3 0.05 0.15 0.03 -0.04 2.97 3.16 1orlA7 CYS 4 H -0.02 0.03 0.05 -0.55 8.50 8.01 1orlA7 CYS 4 HA -0.08 0.23 0.73 -0.75 4.58 4.71 1orlA7 CYS 4 HB2 -0.00 -0.08 -0.03 -0.04 2.97 2.82 1orlA7 CYS 4 HB3 0.01 -0.06 -0.02 -0.04 2.97 2.86 1orlA7 PRO 5 HA 0.14 0.22 0.61 -0.51 4.44 4.90 1orlA7 PRO 5 HB2 0.06 -0.02 0.04 -0.04 2.28 2.33 1orlA7 PRO 5 HB3 0.16 0.15 0.15 -0.04 2.02 2.45 1orlA7 PRO 5 HG2 0.07 -0.20 0.12 -0.04 2.03 1.98 1orlA7 PRO 5 HG3 0.11 0.23 0.07 -0.04 2.03 2.40 1orlA7 PRO 5 HD2 0.04 -0.01 0.06 -0.04 3.68 3.73 1orlA7 PRO 5 HD3 0.19 0.43 -0.01 -0.04 3.65 4.22 1orlA7 ASN 6 H 0.06 0.15 -0.03 -0.55 8.53 8.16 1orlA7 ASN 6 HA 0.03 0.21 0.50 -0.75 4.76 4.74 1orlA7 ASN 6 HB2 0.02 -0.10 0.17 -0.04 2.88 2.93 1orlA7 ASN 6 HB3 0.02 0.32 -0.11 -0.04 2.79 2.98 1orlA7 ASN 6 HD21 0.03 0.17 -0.20 -0.04 7.03 6.98 1orlA7 ASN 6 HD22 0.03 0.09 -0.04 -0.04 7.74 7.78 1orlA7 THR 7 H 0.03 0.28 0.14 -0.55 8.28 8.18 1orlA7 THR 7 HA 0.04 0.11 0.41 -0.75 4.39 4.19 1orlA7 THR 7 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1orlA7 THR 7 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 1orlA7 THR 8 H 0.03 0.09 -0.19 -0.55 8.28 7.67 1orlA7 THR 8 HA 0.04 0.13 0.52 -0.75 4.39 4.31 1orlA7 THR 8 HB 0.03 0.04 0.03 -0.04 4.32 4.38 1orlA7 THR 8 HG23 0.03 0.03 -0.00 -0.04 1.22 1.24 1orlA7 GLY 9 H 0.04 -0.01 -0.26 -0.55 8.43 7.67 1orlA7 GLY 9 HA2 0.05 0.19 0.46 -0.51 4.01 4.20 1orlA7 GLY 9 HA3 0.05 0.00 0.29 -0.51 4.01 3.84 1orlA7 ARG 10 H 0.06 0.45 -0.14 -0.55 8.46 8.27 1orlA7 ARG 10 HA 0.16 0.02 0.41 -0.75 4.34 4.18 1orlA7 ARG 10 HB2 0.06 0.10 0.15 -0.04 1.90 2.18 1orlA7 ARG 10 HB3 0.10 0.02 -0.02 -0.04 1.80 1.86 1orlA7 ARG 10 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.61 1orlA7 ARG 10 HG3 0.05 0.01 -0.05 -0.04 1.67 1.64 1orlA7 ARG 10 HD2 0.09 0.05 -0.03 -0.04 3.22 3.29 1orlA7 ARG 10 HD3 0.10 -0.02 -0.03 -0.04 3.22 3.23 1orlA7 ASN 11 H 0.07 0.48 -0.17 -0.55 8.53 8.37 1orlA7 ASN 11 HA 0.07 -0.00 0.37 -0.75 4.76 4.44 1orlA7 ASN 11 HB2 0.04 0.01 0.14 -0.04 2.88 3.03 1orlA7 ASN 11 HB3 0.04 0.09 0.24 -0.04 2.79 3.12 1orlA7 ASN 11 HD21 0.03 0.05 -0.10 -0.04 7.03 6.97 1orlA7 ASN 11 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.62 1orlA7 ILE 12 H 0.07 0.61 -0.10 -0.55 8.25 8.29 1orlA7 ILE 12 HA 0.05 0.00 0.40 -0.75 4.18 3.88 1orlA7 ILE 12 HB 0.07 0.09 0.19 -0.04 1.89 2.20 1orlA7 ILE 12 HG12 0.04 -0.04 0.02 -0.04 1.49 1.47 1orlA7 ILE 12 HG13 0.04 0.03 0.09 -0.04 1.21 1.33 1orlA7 ILE 12 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 1orlA7 ILE 12 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 1orlA7 TYR 13 H 0.18 0.57 -0.10 -0.55 8.29 8.39 1orlA7 TYR 13 HA 0.00 0.03 0.29 -0.75 4.56 4.12 1orlA7 TYR 13 HB2 -0.01 0.00 0.03 -0.04 3.06 3.04 1orlA7 TYR 13 HB3 0.01 0.08 0.17 -0.04 2.98 3.20 1orlA7 TYR 13 HD2 -0.02 -0.02 -0.21 -0.04 7.15 6.86 1orlA7 TYR 13 HE2 -0.03 0.04 -0.04 -0.04 6.85 6.77 1orlA7 ASN 14 H 0.08 0.73 -0.07 -0.55 8.53 8.73 1orlA7 ASN 14 HA -0.28 0.00 0.39 -0.75 4.76 4.12 1orlA7 ASN 14 HB2 0.09 0.13 0.13 -0.04 2.88 3.19 1orlA7 ASN 14 HB3 0.18 -0.03 -0.02 -0.04 2.79 2.87 1orlA7 ASN 14 HD21 0.18 0.45 0.08 -0.04 7.03 7.70 1orlA7 ASN 14 HD22 0.18 -0.07 -0.02 -0.04 7.74 7.79 1orlA7 THR 15 H 0.06 0.64 -0.10 -0.55 8.28 8.33 1orlA7 THR 15 HA 0.13 -0.01 0.40 -0.75 4.39 4.17 1orlA7 THR 15 HB 0.04 0.10 0.19 -0.04 4.32 4.60 1orlA7 THR 15 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1orlA7 CYS 16 H 0.00 0.64 -0.14 -0.55 8.50 8.46 1orlA7 CYS 16 HA 0.01 -0.03 0.44 -0.75 4.58 4.25 1orlA7 CYS 16 HB2 0.01 0.01 0.11 -0.04 2.97 3.06 1orlA7 CYS 16 HB3 -0.02 0.17 0.18 -0.04 2.97 3.25 1orlA7 ARG 17 H -0.19 0.54 -0.15 -0.55 8.46 8.11 1orlA7 ARG 17 HA -0.17 0.20 0.38 -0.75 4.34 4.00 1orlA7 ARG 17 HB2 -0.42 0.09 0.19 -0.04 1.90 1.71 1orlA7 ARG 17 HB3 -0.39 -0.06 -0.03 -0.04 1.80 1.29 1orlA7 ARG 17 HG2 -0.49 0.00 -0.03 -0.04 1.67 1.12 1orlA7 ARG 17 HG3 -1.14 -0.08 -0.10 -0.04 1.67 0.31 1orlA7 ARG 17 HD2 -0.21 -0.12 -0.06 -0.04 3.22 2.79 1orlA7 ARG 17 HD3 -0.28 -0.03 -0.04 -0.04 3.22 2.83 1orlA7 PHE 18 H 0.01 0.59 -0.12 -0.55 8.34 8.28 1orlA7 PHE 18 HA -0.05 0.01 0.44 -0.75 4.62 4.26 1orlA7 PHE 18 HB2 -0.05 0.10 0.16 -0.04 3.15 3.33 1orlA7 PHE 18 HB3 -0.03 -0.04 -0.02 -0.04 3.06 2.92 1orlA7 PHE 18 HD2 -0.04 0.04 -0.06 -0.04 7.28 7.18 1orlA7 PHE 18 HE2 -0.03 -0.04 -0.03 -0.04 7.38 7.25 1orlA7 PHE 18 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.20 1orlA7 ALA 19 H 0.08 0.49 -0.15 -0.55 8.40 8.28 1orlA7 ALA 19 HA 0.05 -0.02 0.43 -0.75 4.34 4.05 1orlA7 ALA 19 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 1orlA7 GLY 20 H -0.01 0.49 -0.17 -0.55 8.43 8.20 1orlA7 GLY 20 HA2 -0.02 0.08 0.20 -0.51 4.01 3.76 1orlA7 GLY 20 HA3 -0.00 0.02 0.63 -0.51 4.01 4.14 1orlA7 GLY 21 H -0.02 0.17 0.12 -0.55 8.43 8.16 1orlA7 GLY 21 HA2 -0.01 -0.05 0.25 -0.51 4.01 3.70 1orlA7 GLY 21 HA3 -0.01 -0.01 0.27 -0.51 4.01 3.75 1orlA7 SER 22 H -0.01 0.04 0.16 -0.55 8.46 8.11 1orlA7 SER 22 HA -0.02 0.19 0.42 -0.75 4.49 4.33 1orlA7 SER 22 HB2 0.00 -0.16 0.08 -0.04 3.95 3.84 1orlA7 SER 22 HB3 -0.00 -0.02 0.15 -0.04 3.93 4.02 1orlA7 ARG 23 H 0.01 0.18 0.16 -0.55 8.46 8.26 1orlA7 ARG 23 HA 0.13 0.15 0.33 -0.75 4.34 4.20 1orlA7 ARG 23 HB2 0.04 -0.08 0.16 -0.04 1.90 1.98 1orlA7 ARG 23 HB3 0.10 0.06 -0.01 -0.04 1.80 1.91 1orlA7 ARG 23 HG2 0.05 0.06 0.03 -0.04 1.67 1.78 1orlA7 ARG 23 HG3 0.00 -0.00 0.11 -0.04 1.67 1.74 1orlA7 ARG 23 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 1orlA7 ARG 23 HD3 0.01 0.05 0.01 -0.04 3.22 3.24 1orlA7 GLU 24 H 0.03 0.11 -0.04 -0.55 8.60 8.15 1orlA7 GLU 24 HA 0.01 0.12 0.34 -0.75 4.29 3.99 1orlA7 GLU 24 HB2 0.00 0.02 0.11 -0.04 2.09 2.18 1orlA7 GLU 24 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1orlA7 GLU 24 HG2 -0.02 0.04 0.06 -0.04 2.34 2.39 1orlA7 GLU 24 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1orlA7 ARG 25 H 0.02 0.02 -0.35 -0.55 8.46 7.60 1orlA7 ARG 25 HA 0.01 0.08 0.33 -0.75 4.34 4.00 1orlA7 ARG 25 HB2 0.01 -0.06 0.08 -0.04 1.90 1.89 1orlA7 ARG 25 HB3 0.01 0.08 0.05 -0.04 1.80 1.90 1orlA7 ARG 25 HG2 0.01 0.02 0.03 -0.04 1.67 1.68 1orlA7 ARG 25 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 1orlA7 ARG 25 HD2 0.01 0.02 -0.18 -0.04 3.22 3.03 1orlA7 ARG 25 HD3 0.02 -0.03 -0.13 -0.04 3.22 3.04 1orlA7 CYS 26 H 0.05 0.67 -0.17 -0.55 8.50 8.51 1orlA7 CYS 26 HA 0.06 -0.00 0.38 -0.75 4.58 4.26 1orlA7 CYS 26 HB2 0.10 0.10 0.03 -0.04 2.97 3.17 1orlA7 CYS 26 HB3 0.06 0.00 0.03 -0.04 2.97 3.02 1orlA7 ALA 27 H 0.15 0.56 -0.25 -0.55 8.40 8.32 1orlA7 ALA 27 HA -0.03 -0.09 0.39 -0.75 4.34 3.85 1orlA7 ALA 27 HB3 -0.10 0.04 -0.10 -0.04 1.41 1.21 1orlA7 LYS 28 H 0.01 0.52 -0.18 -0.55 8.42 8.22 1orlA7 LYS 28 HA -0.02 0.06 0.44 -0.75 4.32 4.04 1orlA7 LYS 28 HB2 0.00 0.11 0.18 -0.04 1.87 2.13 1orlA7 LYS 28 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 1orlA7 LYS 28 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1orlA7 LYS 28 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.36 1orlA7 LYS 28 HD2 0.01 0.00 -0.13 -0.04 1.69 1.52 1orlA7 LYS 28 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1orlA7 LYS 28 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1orlA7 LYS 28 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1orlA7 LEU 29 H 0.03 0.52 -0.05 -0.55 8.37 8.32 1orlA7 LEU 29 HA 0.02 -0.00 0.33 -0.75 4.35 3.94 1orlA7 LEU 29 HB2 0.03 -0.00 0.10 -0.04 1.64 1.73 1orlA7 LEU 29 HB3 0.05 0.11 0.13 -0.04 1.64 1.89 1orlA7 LEU 29 HG 0.03 0.00 -0.16 -0.04 1.64 1.48 1orlA7 LEU 29 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1orlA7 LEU 29 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 1orlA7 SER 30 H 0.05 0.47 -0.24 -0.55 8.46 8.20 1orlA7 SER 30 HA 0.05 0.01 0.50 -0.75 4.49 4.29 1orlA7 SER 30 HB2 0.06 -0.09 0.12 -0.04 3.95 4.00 1orlA7 SER 30 HB3 0.11 -0.08 0.06 -0.04 3.93 3.97 1orlA7 GLY 31 H -0.01 0.46 -0.07 -0.55 8.43 8.26 1orlA7 GLY 31 HA2 -0.01 0.09 0.34 -0.51 4.01 3.92 1orlA7 GLY 31 HA3 0.04 0.03 0.74 -0.51 4.01 4.31 1orlA7 CYS 32 H -0.10 0.28 0.21 -0.55 8.50 8.34 1orlA7 CYS 32 HA -0.37 0.14 0.82 -0.75 4.58 4.42 1orlA7 CYS 32 HB2 -0.33 -0.05 -0.01 -0.04 2.97 2.53 1orlA7 CYS 32 HB3 -0.34 0.02 -0.15 -0.04 2.97 2.45 1orlA7 LYS 33 H -0.45 0.67 0.35 -0.55 8.42 8.43 1orlA7 LYS 33 HA -0.23 0.12 0.76 -0.75 4.32 4.22 1orlA7 LYS 33 HB2 -0.24 0.01 0.06 -0.04 1.87 1.66 1orlA7 LYS 33 HB3 -0.16 -0.02 0.00 -0.04 1.79 1.56 1orlA7 LYS 33 HG2 -1.24 0.06 -0.00 -0.04 1.46 0.24 1orlA7 LYS 33 HG3 -0.24 -0.03 -0.00 -0.04 1.46 1.15 1orlA7 LYS 33 HD2 -0.08 -0.02 -0.07 -0.04 1.69 1.47 1orlA7 LYS 33 HD3 -0.14 -0.03 -0.03 -0.04 1.68 1.43 1orlA7 LYS 33 HE2 -0.23 0.11 -0.26 -0.04 2.99 2.57 1orlA7 LYS 33 HE3 -0.64 0.06 -0.52 -0.04 2.99 1.86 1orlA7 ILE 34 H -0.12 0.21 0.05 -0.55 8.25 7.85 1orlA7 ILE 34 HA -0.10 0.27 0.77 -0.75 4.18 4.36 1orlA7 ILE 34 HB -0.05 -0.05 0.13 -0.04 1.89 1.88 1orlA7 ILE 34 HG12 -0.14 -0.03 -0.45 -0.04 1.49 0.83 1orlA7 ILE 34 HG13 -0.02 -0.11 -0.33 -0.04 1.21 0.71 1orlA7 ILE 34 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1orlA7 ILE 34 HD13 -0.14 0.02 -0.10 -0.04 0.88 0.62 1orlA7 ILE 35 H -0.06 0.76 0.17 -0.55 8.25 8.57 1orlA7 ILE 35 HA -0.03 0.05 0.78 -0.75 4.18 4.23 1orlA7 ILE 35 HB -0.02 -0.06 0.07 -0.04 1.89 1.84 1orlA7 ILE 35 HG12 -0.05 0.00 0.00 -0.04 1.49 1.41 1orlA7 ILE 35 HG13 -0.02 0.02 0.05 -0.04 1.21 1.22 1orlA7 ILE 35 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1orlA7 ILE 35 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.88 1orlA7 SER 36 H -0.01 0.14 0.09 -0.55 8.46 8.13 1orlA7 SER 36 HA -0.01 0.33 0.71 -0.75 4.49 4.77 1orlA7 SER 36 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1orlA7 SER 36 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.00 1orlA7 ALA 37 H -0.01 0.24 -0.47 -0.55 8.40 7.61 1orlA7 ALA 37 HA -0.00 0.13 0.59 -0.75 4.34 4.30 1orlA7 ALA 37 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1orlA7 SER 38 H -0.01 0.13 -0.31 -0.55 8.46 7.73 1orlA7 SER 38 HA -0.00 0.05 0.23 -0.75 4.49 4.02 1orlA7 SER 38 HB2 -0.00 -0.01 -0.08 -0.04 3.95 3.82 1orlA7 SER 38 HB3 -0.00 0.15 0.06 -0.04 3.93 4.10 1orlA7 THR 39 H -0.00 0.14 -0.35 -0.55 8.28 7.52 1orlA7 THR 39 HA 0.01 0.10 0.56 -0.75 4.39 4.30 1orlA7 THR 39 HB 0.00 -0.04 -0.19 -0.04 4.32 4.05 1orlA7 THR 39 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1orlA7 CYS 40 H 0.02 0.28 0.11 -0.55 8.50 8.36 1orlA7 CYS 40 HA 0.03 0.11 0.61 -0.75 4.58 4.59 1orlA7 CYS 40 HB2 0.03 0.02 -0.01 -0.04 2.97 2.96 1orlA7 CYS 40 HB3 0.08 0.05 0.04 -0.04 2.97 3.10 1orlA7 PRO 41 HA 0.02 0.10 0.38 -0.51 4.44 4.43 1orlA7 PRO 41 HB2 0.01 0.04 -0.05 -0.04 2.28 2.24 1orlA7 PRO 41 HB3 0.03 0.05 0.05 -0.04 2.02 2.10 1orlA7 PRO 41 HG2 0.18 -0.02 -0.02 -0.04 2.03 2.12 1orlA7 PRO 41 HG3 0.11 0.07 0.01 -0.04 2.03 2.18 1orlA7 PRO 41 HD2 0.13 0.13 0.18 -0.04 3.68 4.08 1orlA7 PRO 41 HD3 0.06 0.15 0.10 -0.04 3.65 3.92 1orlA7 SER 42 H -0.01 0.14 0.08 -0.55 8.46 8.13 1orlA7 SER 42 HA -0.03 0.13 0.38 -0.75 4.49 4.22 1orlA7 SER 42 HB2 -0.03 -0.01 0.20 -0.04 3.95 4.07 1orlA7 SER 42 HB3 -0.03 0.03 0.13 -0.04 3.93 4.02 1orlA7 ASP 43 H -0.09 0.46 0.08 -0.55 8.40 8.30 1orlA7 ASP 43 HA -0.26 0.11 0.65 -0.75 4.63 4.39 1orlA7 ASP 43 HB2 -0.49 -0.01 -0.15 -0.04 2.71 2.02 1orlA7 ASP 43 HB3 -0.88 0.02 -0.05 -0.04 2.70 1.75 1orlA7 TYR 44 H -0.07 0.22 0.04 -0.55 8.29 7.94 1orlA7 TYR 44 HA -0.02 0.16 0.62 -0.75 4.56 4.57 1orlA7 TYR 44 HB2 -0.03 0.00 0.03 -0.04 3.06 3.02 1orlA7 TYR 44 HB3 -0.04 -0.08 -0.58 -0.04 2.98 2.24 1orlA7 TYR 44 HD2 -0.02 -0.06 -0.14 -0.04 7.15 6.89 1orlA7 TYR 44 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 1orlA7 PRO 45 HA 0.02 0.09 0.32 -0.51 4.44 4.36 1orlA7 PRO 45 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.22 1orlA7 PRO 45 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 1orlA7 PRO 45 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1orlA7 PRO 45 HG3 -0.01 0.00 0.04 -0.04 2.03 2.02 1orlA7 PRO 45 HD2 0.02 0.23 0.31 -0.04 3.68 4.19 1orlA7 PRO 45 HD3 -0.04 0.08 -0.26 -0.04 3.65 3.39 1orlA7 LYS 46 H 0.06 0.40 -0.35 -0.55 8.42 7.97 1orlA7 LYS 46 HA 0.02 0.18 0.44 -0.75 4.32 4.21 1orlA7 LYS 46 HB2 0.03 0.01 -0.24 -0.04 1.87 1.63 1orlA7 LYS 46 HB3 0.04 -0.01 -0.31 -0.04 1.79 1.47 1orlA7 LYS 46 HG2 0.03 -0.09 -0.36 -0.04 1.46 1.00 1orlA7 LYS 46 HG3 0.03 0.05 -0.08 -0.04 1.46 1.42 1orlA7 LYS 46 HD2 0.02 -0.11 -0.11 -0.04 1.69 1.46 1orlA7 LYS 46 HD3 0.03 -0.00 -0.07 -0.04 1.68 1.59 1orlA7 LYS 46 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 1orlA7 LYS 46 HE3 0.02 0.06 -0.14 -0.04 2.99 2.88