============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 30 1.040 -4.739 -8.385 2.612 -99.200 -91.000 TRP6 30 1.020 -4.425 -6.505 4.065 -99.200 -91.000 TYR 36 0.840 9.966 -4.758 -6.026 -99.200 -91.000 TYR 37 0.840 6.156 -0.259 0.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shiA18 ALA 1 HA 0.01 -0.04 0.17 -0.75 4.34 3.73 1shiA18 ALA 1 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 1shiA18 ALA 2 H -0.02 0.06 0.10 -0.55 8.40 8.00 1shiA18 ALA 2 HA -0.02 0.11 0.43 -0.75 4.34 4.10 1shiA18 ALA 2 HB3 0.01 -0.02 -0.13 -0.04 1.41 1.23 1shiA18 CYS 3 H -0.05 0.16 0.06 -0.55 8.50 8.12 1shiA18 CYS 3 HA -0.03 -0.00 0.34 -0.75 4.58 4.14 1shiA18 CYS 3 HB2 -0.88 0.27 0.06 -0.04 2.97 2.38 1shiA18 CYS 3 HB3 -0.45 -0.11 -0.56 -0.04 2.97 1.81 1shiA18 LYS 4 H 0.00 0.15 0.08 -0.55 8.42 8.10 1shiA18 LYS 4 HA -0.01 -0.10 0.46 -0.75 4.32 3.91 1shiA18 LYS 4 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1shiA18 LYS 4 HB3 0.01 0.09 0.03 -0.04 1.79 1.88 1shiA18 LYS 4 HG2 0.01 0.17 -0.11 -0.04 1.46 1.49 1shiA18 LYS 4 HG3 0.00 -0.24 0.04 -0.04 1.46 1.22 1shiA18 LYS 4 HD2 0.01 0.29 0.17 -0.04 1.69 2.11 1shiA18 LYS 4 HD3 0.01 -0.24 0.03 -0.04 1.68 1.45 1shiA18 LYS 4 HE2 0.03 -0.03 0.10 -0.04 2.99 3.04 1shiA18 LYS 4 HE3 0.02 0.09 0.20 -0.04 2.99 3.26 1shiA18 CYS 5 H -0.00 0.01 0.07 -0.55 8.50 8.04 1shiA18 CYS 5 HA -0.01 0.23 0.66 -0.75 4.58 4.71 1shiA18 CYS 5 HB2 0.00 -0.08 0.04 -0.04 2.97 2.90 1shiA18 CYS 5 HB3 0.01 -0.04 0.04 -0.04 2.97 2.94 1shiA18 ASP 6 H 0.02 0.15 0.24 -0.55 8.40 8.26 1shiA18 ASP 6 HA 0.03 -0.04 0.46 -0.75 4.63 4.33 1shiA18 ASP 6 HB2 0.02 -0.04 0.28 -0.04 2.71 2.94 1shiA18 ASP 6 HB3 0.02 -0.04 -0.00 -0.04 2.70 2.63 1shiA18 ASP 7 H 0.01 -0.05 -0.59 -0.55 8.40 7.22 1shiA18 ASP 7 HA 0.01 0.06 0.39 -0.75 4.63 4.34 1shiA18 ASP 7 HB2 0.02 0.31 0.28 -0.04 2.71 3.27 1shiA18 ASP 7 HB3 0.01 -0.09 -0.13 -0.04 2.70 2.46 1shiA18 GLU 8 H 0.01 0.20 0.04 -0.55 8.60 8.30 1shiA18 GLU 8 HA 0.00 0.15 0.54 -0.75 4.29 4.23 1shiA18 GLU 8 HB2 0.00 -0.03 -0.01 -0.04 2.09 2.01 1shiA18 GLU 8 HB3 0.00 0.04 0.16 -0.04 1.99 2.15 1shiA18 GLU 8 HG2 0.01 -0.08 -0.05 -0.04 2.34 2.17 1shiA18 GLU 8 HG3 0.00 0.02 -0.03 -0.04 2.34 2.30 1shiA18 GLY 9 H 0.01 0.13 -0.60 -0.55 8.43 7.42 1shiA18 GLY 9 HA2 0.00 0.08 0.26 -0.51 4.01 3.84 1shiA18 GLY 9 HA3 0.00 0.02 0.41 -0.51 4.01 3.94 1shiA18 PRO 10 HA 0.01 0.14 0.55 -0.51 4.44 4.62 1shiA18 PRO 10 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 1shiA18 PRO 10 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1shiA18 PRO 10 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 1shiA18 PRO 10 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 1shiA18 PRO 10 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1shiA18 PRO 10 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 1shiA18 ASP 11 H 0.01 0.04 -0.05 -0.55 8.40 7.85 1shiA18 ASP 11 HA 0.01 0.08 0.29 -0.75 4.63 4.26 1shiA18 ASP 11 HB2 0.00 -0.02 -0.05 -0.04 2.71 2.60 1shiA18 ASP 11 HB3 0.00 -0.11 0.11 -0.04 2.70 2.67 1shiA18 ILE 12 H 0.01 0.09 0.05 -0.55 8.25 7.85 1shiA18 ILE 12 HA 0.01 0.13 0.42 -0.75 4.18 3.99 1shiA18 ILE 12 HB 0.01 -0.02 0.17 -0.04 1.89 2.00 1shiA18 ILE 12 HG12 0.01 -0.06 0.13 -0.04 1.49 1.52 1shiA18 ILE 12 HG13 0.01 0.04 0.05 -0.04 1.21 1.27 1shiA18 ILE 12 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1shiA18 ILE 12 HD13 0.01 0.02 -0.01 -0.04 0.88 0.85 1shiA18 ARG 13 H 0.01 0.50 0.21 -0.55 8.46 8.63 1shiA18 ARG 13 HA 0.01 -0.12 0.13 -0.75 4.34 3.61 1shiA18 ARG 13 HB2 0.02 -0.03 0.13 -0.04 1.90 1.97 1shiA18 ARG 13 HB3 0.01 0.06 0.15 -0.04 1.80 1.98 1shiA18 ARG 13 HG2 0.01 0.10 0.12 -0.04 1.67 1.86 1shiA18 ARG 13 HG3 0.01 -0.10 -0.06 -0.04 1.67 1.49 1shiA18 ARG 13 HD2 0.02 0.05 0.03 -0.04 3.22 3.29 1shiA18 ARG 13 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1shiA18 THR 14 H 0.01 -0.03 0.08 -0.55 8.28 7.78 1shiA18 THR 14 HA 0.01 0.14 0.77 -0.75 4.39 4.55 1shiA18 THR 14 HB 0.01 0.03 0.06 -0.04 4.32 4.38 1shiA18 THR 14 HG23 0.01 -0.01 0.06 -0.04 1.22 1.23 1shiA18 ALA 15 H 0.01 0.02 0.08 -0.55 8.40 7.96 1shiA18 ALA 15 HA 0.00 0.07 0.37 -0.75 4.34 4.03 1shiA18 ALA 15 HB3 0.00 -0.00 -0.11 -0.04 1.41 1.26 1shiA18 PRO 16 HA 0.00 0.16 0.43 -0.51 4.44 4.53 1shiA18 PRO 16 HB2 0.00 0.08 0.08 -0.04 2.28 2.39 1shiA18 PRO 16 HB3 0.00 0.04 0.08 -0.04 2.02 2.09 1shiA18 PRO 16 HG2 0.00 0.03 -0.03 -0.04 2.03 2.00 1shiA18 PRO 16 HG3 0.00 0.06 0.05 -0.04 2.03 2.11 1shiA18 PRO 16 HD2 0.00 0.02 0.17 -0.04 3.68 3.83 1shiA18 PRO 16 HD3 0.00 0.12 0.20 -0.04 3.65 3.92 1shiA18 LEU 17 H 0.00 0.12 -0.70 -0.55 8.37 7.24 1shiA18 LEU 17 HA -0.01 -0.00 0.11 -0.75 4.35 3.70 1shiA18 LEU 17 HB2 0.00 0.27 -0.19 -0.04 1.64 1.68 1shiA18 LEU 17 HB3 -0.01 -0.13 0.23 -0.04 1.64 1.70 1shiA18 LEU 17 HG 0.01 0.02 -0.08 -0.04 1.64 1.55 1shiA18 LEU 17 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.70 1shiA18 LEU 17 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1shiA18 THR 18 H 0.00 -0.01 -0.10 -0.55 8.28 7.62 1shiA18 THR 18 HA 0.02 0.17 0.38 -0.75 4.39 4.21 1shiA18 THR 18 HB 0.01 0.03 0.08 -0.04 4.32 4.40 1shiA18 THR 18 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1shiA18 GLY 19 H -0.02 0.06 -0.52 -0.55 8.43 7.41 1shiA18 GLY 19 HA2 0.01 -0.05 0.19 -0.51 4.01 3.66 1shiA18 GLY 19 HA3 -0.09 0.19 0.01 -0.51 4.01 3.61 1shiA18 THR 20 H 0.03 0.25 -0.18 -0.55 8.28 7.83 1shiA18 THR 20 HA -0.07 0.18 0.84 -0.75 4.39 4.58 1shiA18 THR 20 HB -0.29 -0.02 0.01 -0.04 4.32 3.98 1shiA18 THR 20 HG23 -0.08 -0.01 -0.01 -0.04 1.22 1.09 1shiA18 VAL 21 H -0.13 0.31 0.02 -0.55 8.24 7.88 1shiA18 VAL 21 HA -0.14 -0.23 0.45 -0.75 4.13 3.45 1shiA18 VAL 21 HB -0.05 0.16 0.14 -0.04 2.12 2.33 1shiA18 VAL 21 HG13 0.03 -0.03 -0.21 -0.04 0.97 0.72 1shiA18 VAL 21 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1shiA18 ASP 22 H -0.14 -0.12 0.14 -0.55 8.40 7.73 1shiA18 ASP 22 HA -0.29 0.21 0.70 -0.75 4.63 4.49 1shiA18 ASP 22 HB2 -0.16 -0.19 -0.14 -0.04 2.71 2.18 1shiA18 ASP 22 HB3 -0.27 0.24 -0.15 -0.04 2.70 2.48 1shiA18 LEU 23 H -0.12 0.26 -0.06 -0.55 8.37 7.90 1shiA18 LEU 23 HA -0.04 0.00 0.37 -0.75 4.35 3.92 1shiA18 LEU 23 HB2 -0.07 0.01 0.16 -0.04 1.64 1.70 1shiA18 LEU 23 HB3 -0.04 0.03 0.04 -0.04 1.64 1.63 1shiA18 LEU 23 HG -0.03 0.01 0.03 -0.04 1.64 1.61 1shiA18 LEU 23 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 1shiA18 LEU 23 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1shiA18 GLY 24 H -0.02 0.12 0.38 -0.55 8.43 8.36 1shiA18 GLY 24 HA2 -0.01 -0.08 0.36 -0.51 4.01 3.77 1shiA18 GLY 24 HA3 -0.03 0.17 0.92 -0.51 4.01 4.56 1shiA18 SER 25 H -0.01 -0.03 0.20 -0.55 8.46 8.08 1shiA18 SER 25 HA 0.02 -0.16 0.33 -0.75 4.49 3.93 1shiA18 SER 25 HB2 0.02 -0.04 -0.52 -0.04 3.95 3.37 1shiA18 SER 25 HB3 0.01 0.19 0.15 -0.04 3.93 4.24 1shiA18 CYS 26 H 0.02 0.01 0.10 -0.55 8.50 8.08 1shiA18 CYS 26 HA -0.05 -0.10 0.28 -0.75 4.58 3.96 1shiA18 CYS 26 HB2 0.04 0.01 0.08 -0.04 2.97 3.06 1shiA18 CYS 26 HB3 0.08 0.17 -0.03 -0.04 2.97 3.15 1shiA18 ASN 27 H -0.02 -0.04 0.04 -0.55 8.53 7.97 1shiA18 ASN 27 HA 0.00 0.32 0.83 -0.75 4.76 5.15 1shiA18 ASN 27 HB2 -0.38 -0.05 -0.01 -0.04 2.88 2.39 1shiA18 ASN 27 HB3 0.08 0.02 0.06 -0.04 2.79 2.91 1shiA18 ASN 27 HD21 -0.07 0.31 -0.24 -0.04 7.03 6.99 1shiA18 ASN 27 HD22 -0.05 0.00 -0.04 -0.04 7.74 7.61 1shiA18 ALA 28 H 0.13 0.18 0.13 -0.55 8.40 8.29 1shiA18 ALA 28 HA 0.12 0.12 0.71 -0.75 4.34 4.53 1shiA18 ALA 28 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 1shiA18 GLY 29 H 0.10 0.24 0.18 -0.55 8.43 8.40 1shiA18 GLY 29 HA2 -0.03 0.01 0.36 -0.51 4.01 3.84 1shiA18 GLY 29 HA3 -0.04 0.19 0.76 -0.51 4.01 4.40 1shiA18 TRP 30 H 0.38 0.14 -0.54 -0.55 7.97 7.41 1shiA18 TRP 30 HA -0.01 0.14 0.67 -0.75 4.62 4.67 1shiA18 TRP 30 HB2 -0.01 -0.11 -0.13 -0.04 3.23 2.94 1shiA18 TRP 30 HB3 -0.01 -0.04 -0.31 -0.04 3.23 2.82 1shiA18 TRP 30 HD1 -0.00 0.04 -0.53 -0.04 7.22 6.68 1shiA18 TRP 30 HE1 -0.01 0.05 -0.09 -0.04 10.20 10.11 1shiA18 TRP 30 HE3 -0.02 0.08 -0.61 -0.04 7.59 6.99 1shiA18 TRP 30 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.35 1shiA18 TRP 30 HZ3 -0.03 0.02 0.08 -0.04 7.13 7.17 1shiA18 TRP 30 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.14 1shiA18 GLU 31 H 0.19 0.47 0.05 -0.55 8.60 8.76 1shiA18 GLU 31 HA 0.09 0.14 0.96 -0.75 4.29 4.72 1shiA18 GLU 31 HB2 0.04 0.08 0.05 -0.04 2.09 2.22 1shiA18 GLU 31 HB3 0.03 0.00 -0.04 -0.04 1.99 1.94 1shiA18 GLU 31 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 1shiA18 GLU 31 HG3 0.06 -0.09 0.31 -0.04 2.34 2.58 1shiA18 LYS 32 H 0.08 0.13 0.08 -0.55 8.42 8.15 1shiA18 LYS 32 HA 0.06 -0.05 0.18 -0.75 4.32 3.75 1shiA18 LYS 32 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 1shiA18 LYS 32 HB3 0.05 0.04 -0.10 -0.04 1.79 1.74 1shiA18 LYS 32 HG2 0.06 0.23 0.04 -0.04 1.46 1.76 1shiA18 LYS 32 HG3 0.05 -0.17 -0.09 -0.04 1.46 1.21 1shiA18 LYS 32 HD2 0.07 0.03 0.06 -0.04 1.69 1.81 1shiA18 LYS 32 HD3 0.05 -0.08 0.04 -0.04 1.68 1.65 1shiA18 LYS 32 HE2 0.06 0.03 -0.03 -0.04 2.99 3.00 1shiA18 LYS 32 HE3 0.06 0.04 0.03 -0.04 2.99 3.08 1shiA18 CYS 33 H 0.03 0.28 0.30 -0.55 8.50 8.56 1shiA18 CYS 33 HA 0.03 0.15 0.96 -0.75 4.58 4.97 1shiA18 CYS 33 HB2 0.01 0.31 0.15 -0.04 2.97 3.40 1shiA18 CYS 33 HB3 0.00 -0.11 0.13 -0.04 2.97 2.96 1shiA18 ALA 34 H 0.04 0.24 0.30 -0.55 8.40 8.43 1shiA18 ALA 34 HA 0.05 0.12 0.82 -0.75 4.34 4.58 1shiA18 ALA 34 HB3 0.08 0.04 -0.15 -0.04 1.41 1.34 1shiA18 SER 35 H 0.07 0.16 0.07 -0.55 8.46 8.22 1shiA18 SER 35 HA 0.08 0.03 0.35 -0.75 4.49 4.19 1shiA18 SER 35 HB2 0.07 0.01 0.17 -0.04 3.95 4.16 1shiA18 SER 35 HB3 0.10 -0.01 0.12 -0.04 3.93 4.10 1shiA18 TYR 36 H 0.17 0.11 -0.14 -0.55 8.29 7.87 1shiA18 TYR 36 HA 0.04 0.17 0.90 -0.75 4.56 4.92 1shiA18 TYR 36 HB2 0.01 -0.07 -0.08 -0.04 3.06 2.88 1shiA18 TYR 36 HB3 0.01 0.02 0.18 -0.04 2.98 3.14 1shiA18 TYR 36 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 1shiA18 TYR 36 HE2 -0.01 -0.08 -0.05 -0.04 6.85 6.67 1shiA18 TYR 37 H 0.10 0.17 -0.10 -0.55 8.29 7.91 1shiA18 TYR 37 HA -0.07 0.03 0.17 -0.75 4.56 3.93 1shiA18 TYR 37 HB2 -0.06 0.08 -0.53 -0.04 3.06 2.51 1shiA18 TYR 37 HB3 -0.14 -0.07 -0.51 -0.04 2.98 2.21 1shiA18 TYR 37 HD2 -0.08 -0.11 -0.16 -0.04 7.15 6.76 1shiA18 TYR 37 HE2 -0.05 0.00 -0.07 -0.04 6.85 6.69 1shiA18 THR 38 H -0.36 -0.06 -0.15 -0.55 8.28 7.16 1shiA18 THR 38 HA -0.56 0.29 0.76 -0.75 4.39 4.13 1shiA18 THR 38 HB -0.99 0.12 0.02 -0.04 4.32 3.42 1shiA18 THR 38 HG23 -0.16 -0.01 0.06 -0.04 1.22 1.06 1shiA18 ILE 39 H -0.26 0.08 0.15 -0.55 8.25 7.67 1shiA18 ILE 39 HA -0.25 0.31 0.88 -0.75 4.18 4.37 1shiA18 ILE 39 HB -0.06 -0.03 0.05 -0.04 1.89 1.81 1shiA18 ILE 39 HG12 -0.09 -0.03 -0.33 -0.04 1.49 1.00 1shiA18 ILE 39 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.13 1shiA18 ILE 39 HG23 0.09 0.01 0.08 -0.04 0.93 1.07 1shiA18 ILE 39 HD13 0.23 0.02 0.02 -0.04 0.88 1.11 1shiA18 ILE 40 H -0.18 -0.12 0.08 -0.55 8.25 7.49 1shiA18 ILE 40 HA 0.03 0.25 0.74 -0.75 4.18 4.45 1shiA18 ILE 40 HB -0.03 -0.04 -0.00 -0.04 1.89 1.78 1shiA18 ILE 40 HG12 0.00 0.01 0.00 -0.04 1.49 1.46 1shiA18 ILE 40 HG13 0.02 0.36 -0.22 -0.04 1.21 1.33 1shiA18 ILE 40 HG23 -0.01 -0.01 0.13 -0.04 0.93 1.00 1shiA18 ILE 40 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 1shiA18 ALA 41 H -0.15 0.08 -0.02 -0.55 8.40 7.77 1shiA18 ALA 41 HA 0.01 0.22 0.66 -0.75 4.34 4.49 1shiA18 ALA 41 HB3 0.12 -0.01 -0.08 -0.04 1.41 1.40 1shiA18 ASP 42 H 0.02 0.04 0.15 -0.55 8.40 8.06 1shiA18 ASP 42 HA 0.10 0.03 0.89 -0.75 4.63 4.89 1shiA18 ASP 42 HB2 0.05 -0.12 0.01 -0.04 2.71 2.61 1shiA18 ASP 42 HB3 0.08 0.21 0.18 -0.04 2.70 3.13 1shiA18 CYS 43 H -0.06 -0.15 0.06 -0.55 8.50 7.80 1shiA18 CYS 43 HA -0.29 0.11 0.06 -0.75 4.58 3.71 1shiA18 CYS 43 HB2 -0.24 -0.08 -0.48 -0.04 2.97 2.13 1shiA18 CYS 43 HB3 -0.07 -0.08 0.44 -0.04 2.97 3.22 1shiA18 CYS 44 H -0.08 0.37 0.13 -0.55 8.50 8.37 1shiA18 CYS 44 HA 0.10 0.26 0.52 -0.75 4.58 4.70 1shiA18 CYS 44 HB2 -0.03 -0.09 0.01 -0.04 2.97 2.82 1shiA18 CYS 44 HB3 0.18 0.04 -0.12 -0.04 2.97 3.02 1shiA18 ARG 45 H 0.15 0.58 0.12 -0.55 8.46 8.76 1shiA18 ARG 45 HA 0.29 0.20 0.77 -0.75 4.34 4.85 1shiA18 ARG 45 HB2 0.06 -0.03 -0.13 -0.04 1.90 1.75 1shiA18 ARG 45 HB3 0.05 0.02 0.09 -0.04 1.80 1.92 1shiA18 ARG 45 HG2 0.01 0.07 -0.08 -0.04 1.67 1.63 1shiA18 ARG 45 HG3 0.02 -0.06 -0.07 -0.04 1.67 1.51 1shiA18 ARG 45 HD2 -0.04 -0.07 -0.45 -0.04 3.22 2.62 1shiA18 ARG 45 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.04 1shiA18 LYS 46 H 0.04 0.21 0.13 -0.55 8.42 8.24 1shiA18 LYS 46 HA -1.31 -0.00 0.33 -0.75 4.32 2.59 1shiA18 LYS 46 HB2 -2.23 0.01 0.06 -0.04 1.87 -0.34 1shiA18 LYS 46 HB3 -0.54 -0.01 0.06 -0.04 1.79 1.26 1shiA18 LYS 46 HG2 -0.49 0.00 -0.19 -0.04 1.46 0.74 1shiA18 LYS 46 HG3 -0.78 0.09 -0.17 -0.04 1.46 0.56 1shiA18 LYS 46 HD2 -1.35 0.01 -0.09 -0.04 1.69 0.22 1shiA18 LYS 46 HD3 -1.19 -0.02 -0.05 -0.04 1.68 0.38 1shiA18 LYS 46 HE2 -0.19 -0.02 -0.04 -0.04 2.99 2.70 1shiA18 LYS 46 HE3 -0.30 0.04 -0.06 -0.04 2.99 2.63 1shiA18 LYS 47 H -0.41 0.38 0.29 -0.55 8.42 8.12 1shiA18 LYS 47 HA -0.12 -0.03 0.36 -0.75 4.32 3.78 1shiA18 LYS 47 HB2 -0.18 0.07 0.27 -0.04 1.87 1.99 1shiA18 LYS 47 HB3 -0.11 -0.05 0.09 -0.04 1.79 1.68 1shiA18 LYS 47 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.34 1shiA18 LYS 47 HG3 -0.09 0.06 0.03 -0.04 1.46 1.42 1shiA18 LYS 47 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 1shiA18 LYS 47 HD3 -0.07 0.00 0.04 -0.04 1.68 1.61 1shiA18 LYS 47 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 1shiA18 LYS 47 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1shiA18 LYS 48 H -0.11 0.16 0.24 -0.55 8.42 8.16 1shiA18 LYS 48 HA -0.11 0.21 0.71 -0.75 4.32 4.38 1shiA18 LYS 48 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.78 1shiA18 LYS 48 HB3 -0.13 0.06 -0.07 -0.04 1.79 1.61 1shiA18 LYS 48 HG2 -0.08 0.11 0.12 -0.04 1.46 1.58 1shiA18 LYS 48 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.39 1shiA18 LYS 48 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 1shiA18 LYS 48 HD3 -0.06 0.03 0.02 -0.04 1.68 1.63 1shiA18 LYS 48 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1shiA18 LYS 48 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92