============================================================================= 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 -4.419 -7.801 2.319 -99.200 -91.000 TRP6 30 1.020 -3.726 -5.770 3.386 -99.200 -91.000 TYR 36 0.840 9.000 -5.307 -6.457 -99.200 -91.000 TYR 37 0.840 6.735 -0.658 0.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shiA9 ALA 1 HA 0.03 -0.05 0.21 -0.75 4.34 3.78 1shiA9 ALA 1 HB3 0.06 -0.00 0.01 -0.04 1.41 1.44 1shiA9 ALA 2 H 0.03 0.07 0.09 -0.55 8.40 8.05 1shiA9 ALA 2 HA 0.01 0.13 0.46 -0.75 4.34 4.19 1shiA9 ALA 2 HB3 0.03 -0.01 0.14 -0.04 1.41 1.52 1shiA9 CYS 3 H -0.05 0.33 0.15 -0.55 8.50 8.38 1shiA9 CYS 3 HA -0.08 0.17 0.82 -0.75 4.58 4.74 1shiA9 CYS 3 HB2 -0.68 0.06 -0.16 -0.04 2.97 2.15 1shiA9 CYS 3 HB3 -0.33 -0.11 -0.26 -0.04 2.97 2.23 1shiA9 LYS 4 H -0.02 0.04 0.12 -0.55 8.42 8.00 1shiA9 LYS 4 HA 0.00 -0.24 0.33 -0.75 4.32 3.66 1shiA9 LYS 4 HB2 0.01 0.06 -0.50 -0.04 1.87 1.39 1shiA9 LYS 4 HB3 0.01 0.13 0.09 -0.04 1.79 1.97 1shiA9 LYS 4 HG2 0.01 -0.17 0.14 -0.04 1.46 1.40 1shiA9 LYS 4 HG3 0.01 -0.01 0.06 -0.04 1.46 1.49 1shiA9 LYS 4 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.61 1shiA9 LYS 4 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 1shiA9 LYS 4 HE2 0.01 -0.15 0.13 -0.04 2.99 2.94 1shiA9 LYS 4 HE3 0.01 0.15 -0.03 -0.04 2.99 3.09 1shiA9 CYS 5 H 0.01 0.13 0.20 -0.55 8.50 8.28 1shiA9 CYS 5 HA 0.00 0.29 0.72 -0.75 4.58 4.83 1shiA9 CYS 5 HB2 0.02 -0.04 -0.06 -0.04 2.97 2.84 1shiA9 CYS 5 HB3 0.02 -0.05 0.07 -0.04 2.97 2.96 1shiA9 ASP 6 H 0.02 0.30 0.11 -0.55 8.40 8.28 1shiA9 ASP 6 HA 0.02 0.13 0.42 -0.75 4.63 4.45 1shiA9 ASP 6 HB2 0.03 -0.00 0.16 -0.04 2.71 2.85 1shiA9 ASP 6 HB3 0.02 0.10 0.14 -0.04 2.70 2.92 1shiA9 ASP 7 H 0.02 -0.08 -0.54 -0.55 8.40 7.25 1shiA9 ASP 7 HA 0.01 0.20 0.63 -0.75 4.63 4.71 1shiA9 ASP 7 HB2 0.01 -0.09 0.02 -0.04 2.71 2.61 1shiA9 ASP 7 HB3 0.01 0.05 0.01 -0.04 2.70 2.72 1shiA9 GLU 8 H 0.01 0.17 -0.30 -0.55 8.60 7.93 1shiA9 GLU 8 HA 0.01 0.07 0.47 -0.75 4.29 4.08 1shiA9 GLU 8 HB2 0.01 0.10 0.25 -0.04 2.09 2.41 1shiA9 GLU 8 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1shiA9 GLU 8 HG2 0.01 -0.03 0.12 -0.04 2.34 2.41 1shiA9 GLU 8 HG3 0.01 -0.23 0.13 -0.04 2.34 2.21 1shiA9 GLY 9 H 0.01 0.24 0.07 -0.55 8.43 8.21 1shiA9 GLY 9 HA2 0.01 0.05 0.18 -0.51 4.01 3.74 1shiA9 GLY 9 HA3 0.01 0.11 0.36 -0.51 4.01 3.97 1shiA9 PRO 10 HA 0.01 0.12 0.45 -0.51 4.44 4.52 1shiA9 PRO 10 HB2 0.01 -0.03 0.15 -0.04 2.28 2.37 1shiA9 PRO 10 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1shiA9 PRO 10 HG2 0.01 -0.05 0.15 -0.04 2.03 2.09 1shiA9 PRO 10 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1shiA9 PRO 10 HD2 0.01 0.18 0.11 -0.04 3.68 3.94 1shiA9 PRO 10 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 1shiA9 ASP 11 H 0.01 0.11 0.08 -0.55 8.40 8.05 1shiA9 ASP 11 HA 0.01 0.02 0.37 -0.75 4.63 4.28 1shiA9 ASP 11 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 1shiA9 ASP 11 HB3 0.01 -0.11 -0.06 -0.04 2.70 2.50 1shiA9 ILE 12 H 0.01 0.15 0.20 -0.55 8.25 8.05 1shiA9 ILE 12 HA 0.01 0.12 0.39 -0.75 4.18 3.95 1shiA9 ILE 12 HB 0.02 0.01 0.12 -0.04 1.89 2.00 1shiA9 ILE 12 HG12 0.01 0.05 -0.41 -0.04 1.49 1.11 1shiA9 ILE 12 HG13 0.01 0.03 -0.03 -0.04 1.21 1.18 1shiA9 ILE 12 HG23 0.02 0.04 0.07 -0.04 0.93 1.02 1shiA9 ILE 12 HD13 0.01 -0.06 0.05 -0.04 0.88 0.84 1shiA9 ARG 13 H 0.01 -0.03 -0.63 -0.55 8.46 7.26 1shiA9 ARG 13 HA 0.01 0.20 0.61 -0.75 4.34 4.41 1shiA9 ARG 13 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.83 1shiA9 ARG 13 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 1shiA9 ARG 13 HG2 0.01 0.05 -0.11 -0.04 1.67 1.58 1shiA9 ARG 13 HG3 0.01 -0.11 -0.02 -0.04 1.67 1.51 1shiA9 ARG 13 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1shiA9 ARG 13 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1shiA9 THR 14 H 0.01 0.36 -0.61 -0.55 8.28 7.49 1shiA9 THR 14 HA 0.01 0.19 0.81 -0.75 4.39 4.64 1shiA9 THR 14 HB 0.01 -0.00 0.11 -0.04 4.32 4.39 1shiA9 THR 14 HG23 0.01 -0.04 -0.25 -0.04 1.22 0.89 1shiA9 ALA 15 H 0.01 0.25 -0.20 -0.55 8.40 7.92 1shiA9 ALA 15 HA 0.01 0.26 0.75 -0.75 4.34 4.60 1shiA9 ALA 15 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.27 1shiA9 PRO 16 HA 0.01 0.17 0.43 -0.51 4.44 4.53 1shiA9 PRO 16 HB2 0.00 0.05 0.07 -0.04 2.28 2.36 1shiA9 PRO 16 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1shiA9 PRO 16 HG2 0.00 -0.02 -0.04 -0.04 2.03 1.94 1shiA9 PRO 16 HG3 -0.00 0.09 0.03 -0.04 2.03 2.11 1shiA9 PRO 16 HD2 0.00 0.01 0.14 -0.04 3.68 3.79 1shiA9 PRO 16 HD3 0.00 0.25 0.17 -0.04 3.65 4.03 1shiA9 LEU 17 H 0.01 0.08 -0.79 -0.55 8.37 7.12 1shiA9 LEU 17 HA 0.01 -0.10 0.36 -0.75 4.35 3.86 1shiA9 LEU 17 HB2 0.02 0.10 -0.33 -0.04 1.64 1.38 1shiA9 LEU 17 HB3 0.02 0.00 0.28 -0.04 1.64 1.90 1shiA9 LEU 17 HG 0.02 -0.10 0.04 -0.04 1.64 1.56 1shiA9 LEU 17 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1shiA9 LEU 17 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1shiA9 THR 18 H 0.01 0.02 -0.12 -0.55 8.28 7.65 1shiA9 THR 18 HA 0.03 0.29 0.60 -0.75 4.39 4.55 1shiA9 THR 18 HB 0.00 0.06 0.08 -0.04 4.32 4.42 1shiA9 THR 18 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.04 1shiA9 GLY 19 H 0.03 -0.06 -0.52 -0.55 8.43 7.33 1shiA9 GLY 19 HA2 0.08 0.16 0.62 -0.51 4.01 4.36 1shiA9 GLY 19 HA3 -0.01 0.19 0.04 -0.51 4.01 3.72 1shiA9 THR 20 H 0.09 0.44 0.19 -0.55 8.28 8.44 1shiA9 THR 20 HA -0.01 0.23 0.80 -0.75 4.39 4.65 1shiA9 THR 20 HB -0.28 -0.03 -0.05 -0.04 4.32 3.91 1shiA9 THR 20 HG23 0.10 0.03 0.02 -0.04 1.22 1.33 1shiA9 VAL 21 H -0.11 0.34 0.16 -0.55 8.24 8.08 1shiA9 VAL 21 HA -0.19 0.07 0.72 -0.75 4.13 3.97 1shiA9 VAL 21 HB -0.01 0.05 0.09 -0.04 2.12 2.21 1shiA9 VAL 21 HG13 0.12 -0.08 -0.06 -0.04 0.97 0.92 1shiA9 VAL 21 HG23 -0.10 0.10 -0.05 -0.04 0.95 0.86 1shiA9 ASP 22 H -0.14 0.05 -0.05 -0.55 8.40 7.71 1shiA9 ASP 22 HA -0.21 0.26 0.84 -0.75 4.63 4.77 1shiA9 ASP 22 HB2 -0.34 -0.13 -0.09 -0.04 2.71 2.11 1shiA9 ASP 22 HB3 -0.24 0.08 -0.15 -0.04 2.70 2.35 1shiA9 LEU 23 H -0.06 0.21 -0.07 -0.55 8.37 7.91 1shiA9 LEU 23 HA -0.01 -0.01 0.37 -0.75 4.35 3.95 1shiA9 LEU 23 HB2 -0.02 0.00 0.15 -0.04 1.64 1.73 1shiA9 LEU 23 HB3 -0.02 0.03 0.01 -0.04 1.64 1.63 1shiA9 LEU 23 HG -0.00 -0.00 0.04 -0.04 1.64 1.64 1shiA9 LEU 23 HD13 0.00 0.08 0.07 -0.04 0.93 1.04 1shiA9 LEU 23 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1shiA9 GLY 24 H -0.01 0.09 0.10 -0.55 8.43 8.07 1shiA9 GLY 24 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.83 1shiA9 GLY 24 HA3 -0.03 0.21 0.89 -0.51 4.01 4.58 1shiA9 SER 25 H -0.06 0.33 -0.21 -0.55 8.46 7.97 1shiA9 SER 25 HA -0.05 -0.09 0.38 -0.75 4.49 3.99 1shiA9 SER 25 HB2 -0.03 0.12 0.26 -0.04 3.95 4.26 1shiA9 SER 25 HB3 -0.03 -0.07 -0.32 -0.04 3.93 3.47 1shiA9 CYS 26 H -0.07 0.05 0.09 -0.55 8.50 8.03 1shiA9 CYS 26 HA -0.21 -0.01 0.32 -0.75 4.58 3.93 1shiA9 CYS 26 HB2 -0.05 -0.04 0.09 -0.04 2.97 2.92 1shiA9 CYS 26 HB3 -0.02 0.03 -0.03 -0.04 2.97 2.91 1shiA9 ASN 27 H -0.14 0.10 0.14 -0.55 8.53 8.08 1shiA9 ASN 27 HA 0.03 0.18 0.87 -0.75 4.76 5.09 1shiA9 ASN 27 HB2 -0.01 -0.02 0.04 -0.04 2.88 2.85 1shiA9 ASN 27 HB3 0.10 -0.01 0.07 -0.04 2.79 2.91 1shiA9 ASN 27 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 1shiA9 ASN 27 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.67 1shiA9 ALA 28 H 0.09 0.10 0.12 -0.55 8.40 8.17 1shiA9 ALA 28 HA 0.10 0.04 0.37 -0.75 4.34 4.10 1shiA9 ALA 28 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 1shiA9 GLY 29 H 0.05 0.13 0.19 -0.55 8.43 8.25 1shiA9 GLY 29 HA2 -0.08 0.00 0.35 -0.51 4.01 3.77 1shiA9 GLY 29 HA3 -0.07 0.11 0.49 -0.51 4.01 4.03 1shiA9 TRP 30 H 0.20 0.09 -0.27 -0.55 7.97 7.45 1shiA9 TRP 30 HA -0.01 0.01 0.85 -0.75 4.62 4.72 1shiA9 TRP 30 HB2 -0.01 0.25 -0.04 -0.04 3.23 3.39 1shiA9 TRP 30 HB3 -0.01 -0.19 -0.16 -0.04 3.23 2.82 1shiA9 TRP 30 HD1 -0.01 0.45 -0.30 -0.04 7.22 7.32 1shiA9 TRP 30 HE1 -0.00 -0.01 -0.10 -0.04 10.20 10.05 1shiA9 TRP 30 HE3 -0.02 -0.20 -0.90 -0.04 7.59 6.43 1shiA9 TRP 30 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 1shiA9 TRP 30 HZ3 -0.03 -0.01 0.08 -0.04 7.13 7.13 1shiA9 TRP 30 HH2 -0.01 0.03 -0.04 -0.04 7.19 7.12 1shiA9 GLU 31 H 0.29 0.31 -0.02 -0.55 8.60 8.63 1shiA9 GLU 31 HA 0.09 0.17 0.84 -0.75 4.29 4.64 1shiA9 GLU 31 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 1shiA9 GLU 31 HB3 0.04 0.06 0.05 -0.04 1.99 2.11 1shiA9 GLU 31 HG2 0.04 0.25 -0.11 -0.04 2.34 2.48 1shiA9 GLU 31 HG3 0.00 -0.08 -0.06 -0.04 2.34 2.16 1shiA9 LYS 32 H 0.08 0.18 0.03 -0.55 8.42 8.15 1shiA9 LYS 32 HA 0.05 0.01 0.55 -0.75 4.32 4.18 1shiA9 LYS 32 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 1shiA9 LYS 32 HB3 0.03 0.01 0.14 -0.04 1.79 1.92 1shiA9 LYS 32 HG2 0.02 -0.06 -0.40 -0.04 1.46 0.98 1shiA9 LYS 32 HG3 0.02 0.10 0.02 -0.04 1.46 1.55 1shiA9 LYS 32 HD2 -0.02 0.15 -0.02 -0.04 1.69 1.76 1shiA9 LYS 32 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.57 1shiA9 LYS 32 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.83 1shiA9 LYS 32 HE3 0.00 -0.06 -0.21 -0.04 2.99 2.68 1shiA9 CYS 33 H 0.04 0.34 0.49 -0.55 8.50 8.82 1shiA9 CYS 33 HA 0.03 0.21 0.90 -0.75 4.58 4.97 1shiA9 CYS 33 HB2 0.03 -0.20 0.19 -0.04 2.97 2.95 1shiA9 CYS 33 HB3 0.04 0.09 0.10 -0.04 2.97 3.16 1shiA9 ALA 34 H 0.03 0.22 0.15 -0.55 8.40 8.26 1shiA9 ALA 34 HA 0.05 0.12 0.92 -0.75 4.34 4.67 1shiA9 ALA 34 HB3 0.07 0.06 0.08 -0.04 1.41 1.58 1shiA9 SER 35 H 0.05 0.17 0.10 -0.55 8.46 8.23 1shiA9 SER 35 HA 0.01 0.03 0.34 -0.75 4.49 4.12 1shiA9 SER 35 HB2 0.08 0.00 -0.00 -0.04 3.95 3.99 1shiA9 SER 35 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 1shiA9 TYR 36 H 0.17 -0.01 -0.51 -0.55 8.29 7.38 1shiA9 TYR 36 HA 0.05 0.14 0.68 -0.75 4.56 4.68 1shiA9 TYR 36 HB2 0.03 -0.03 -0.26 -0.04 3.06 2.76 1shiA9 TYR 36 HB3 0.04 0.03 0.03 -0.04 2.98 3.04 1shiA9 TYR 36 HD2 0.04 -0.01 0.03 -0.04 7.15 7.16 1shiA9 TYR 36 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.68 1shiA9 TYR 37 H 0.06 0.20 -0.01 -0.55 8.29 7.99 1shiA9 TYR 37 HA 0.02 0.04 0.36 -0.75 4.56 4.23 1shiA9 TYR 37 HB2 0.07 0.09 -0.55 -0.04 3.06 2.63 1shiA9 TYR 37 HB3 0.09 0.10 -0.17 -0.04 2.98 2.96 1shiA9 TYR 37 HD2 0.00 -0.09 -0.15 -0.04 7.15 6.87 1shiA9 TYR 37 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 1shiA9 THR 38 H -0.22 0.39 0.09 -0.55 8.28 7.99 1shiA9 THR 38 HA -0.47 0.24 0.86 -0.75 4.39 4.27 1shiA9 THR 38 HB -0.97 0.11 -0.02 -0.04 4.32 3.39 1shiA9 THR 38 HG23 -0.16 0.03 -0.12 -0.04 1.22 0.93 1shiA9 ILE 39 H -0.24 0.18 0.15 -0.55 8.25 7.79 1shiA9 ILE 39 HA -0.28 0.14 0.49 -0.75 4.18 3.77 1shiA9 ILE 39 HB -0.12 -0.02 0.10 -0.04 1.89 1.81 1shiA9 ILE 39 HG12 -0.11 0.03 0.05 -0.04 1.49 1.41 1shiA9 ILE 39 HG13 -0.19 -0.00 -0.00 -0.04 1.21 0.97 1shiA9 ILE 39 HG23 -0.07 0.01 0.04 -0.04 0.93 0.87 1shiA9 ILE 39 HD13 -0.11 0.00 0.04 -0.04 0.88 0.78 1shiA9 ILE 40 H -0.14 -0.03 -0.44 -0.55 8.25 7.09 1shiA9 ILE 40 HA 0.01 0.23 0.73 -0.75 4.18 4.40 1shiA9 ILE 40 HB -0.04 -0.03 -0.19 -0.04 1.89 1.59 1shiA9 ILE 40 HG12 -0.01 0.06 0.06 -0.04 1.49 1.57 1shiA9 ILE 40 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.19 1shiA9 ILE 40 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1shiA9 ILE 40 HD13 0.01 -0.00 0.07 -0.04 0.88 0.92 1shiA9 ALA 41 H 0.03 0.42 -0.15 -0.55 8.40 8.14 1shiA9 ALA 41 HA 0.11 0.03 0.32 -0.75 4.34 4.04 1shiA9 ALA 41 HB3 0.17 0.01 -0.20 -0.04 1.41 1.35 1shiA9 ASP 42 H 0.14 0.05 -0.00 -0.55 8.40 8.04 1shiA9 ASP 42 HA 0.43 0.17 0.62 -0.75 4.63 5.10 1shiA9 ASP 42 HB2 0.06 -0.02 -0.02 -0.04 2.71 2.69 1shiA9 ASP 42 HB3 0.02 -0.07 0.06 -0.04 2.70 2.67 1shiA9 CYS 43 H 0.04 0.21 0.01 -0.55 8.50 8.22 1shiA9 CYS 43 HA -0.25 0.20 0.69 -0.75 4.58 4.47 1shiA9 CYS 43 HB2 -0.18 0.07 -0.18 -0.04 2.97 2.65 1shiA9 CYS 43 HB3 -0.04 -0.13 0.22 -0.04 2.97 2.98 1shiA9 CYS 44 H -0.14 0.60 0.22 -0.55 8.50 8.63 1shiA9 CYS 44 HA 0.07 0.01 0.92 -0.75 4.58 4.83 1shiA9 CYS 44 HB2 -0.21 0.02 0.02 -0.04 2.97 2.76 1shiA9 CYS 44 HB3 0.19 0.02 -0.19 -0.04 2.97 2.95 1shiA9 ARG 45 H 0.18 0.48 0.05 -0.55 8.46 8.61 1shiA9 ARG 45 HA 0.27 0.25 0.83 -0.75 4.34 4.94 1shiA9 ARG 45 HB2 0.08 -0.06 0.05 -0.04 1.90 1.92 1shiA9 ARG 45 HB3 0.06 -0.08 0.03 -0.04 1.80 1.78 1shiA9 ARG 45 HG2 0.04 0.26 -0.05 -0.04 1.67 1.89 1shiA9 ARG 45 HG3 0.05 -0.14 -0.29 -0.04 1.67 1.25 1shiA9 ARG 45 HD2 0.01 -0.09 -0.14 -0.04 3.22 2.96 1shiA9 ARG 45 HD3 -0.00 0.04 -0.12 -0.04 3.22 3.10 1shiA9 LYS 46 H 0.16 0.26 0.09 -0.55 8.42 8.38 1shiA9 LYS 46 HA -1.55 0.05 0.43 -0.75 4.32 2.50 1shiA9 LYS 46 HB2 -1.55 -0.03 0.13 -0.04 1.87 0.39 1shiA9 LYS 46 HB3 -0.54 0.02 0.19 -0.04 1.79 1.43 1shiA9 LYS 46 HG2 -1.06 0.19 0.02 -0.04 1.46 0.57 1shiA9 LYS 46 HG3 -1.74 -0.04 0.03 -0.04 1.46 -0.33 1shiA9 LYS 46 HD2 -0.35 -0.03 0.02 -0.04 1.69 1.30 1shiA9 LYS 46 HD3 -0.36 0.02 0.02 -0.04 1.68 1.32 1shiA9 LYS 46 HE2 -0.26 -0.01 -0.00 -0.04 2.99 2.67 1shiA9 LYS 46 HE3 -0.37 0.01 0.01 -0.04 2.99 2.60 1shiA9 LYS 47 H -0.22 -0.03 0.30 -0.55 8.42 7.92 1shiA9 LYS 47 HA -0.09 -0.09 0.26 -0.75 4.32 3.64 1shiA9 LYS 47 HB2 -0.23 0.09 -0.25 -0.04 1.87 1.43 1shiA9 LYS 47 HB3 -0.12 0.01 0.04 -0.04 1.79 1.68 1shiA9 LYS 47 HG2 -0.10 -0.05 -0.09 -0.04 1.46 1.18 1shiA9 LYS 47 HG3 -0.24 0.20 -0.14 -0.04 1.46 1.24 1shiA9 LYS 47 HD2 -0.11 -0.05 -0.00 -0.04 1.69 1.48 1shiA9 LYS 47 HD3 -0.12 0.03 -0.02 -0.04 1.68 1.53 1shiA9 LYS 47 HE2 -0.06 0.05 -0.03 -0.04 2.99 2.90 1shiA9 LYS 47 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 1shiA9 LYS 48 H -0.03 0.03 -0.09 -0.55 8.42 7.77 1shiA9 LYS 48 HA -0.03 0.08 0.03 -0.75 4.32 3.65 1shiA9 LYS 48 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 1shiA9 LYS 48 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 1shiA9 LYS 48 HG2 -0.01 0.05 0.01 -0.04 1.46 1.46 1shiA9 LYS 48 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.37 1shiA9 LYS 48 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1shiA9 LYS 48 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1shiA9 LYS 48 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1shiA9 LYS 48 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95