============================================================================= 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 -4.495 -8.103 2.399 -99.200 -91.000 TRP6 30 1.020 -3.853 -6.119 3.580 -99.200 -91.000 TYR 36 0.840 8.805 -4.726 -6.666 -99.200 -91.000 TYR 37 0.840 6.628 -0.924 0.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shiA11 ALA 1 HA -0.01 -0.10 0.26 -0.75 4.34 3.73 1shiA11 ALA 1 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1shiA11 ALA 2 H 0.01 0.01 0.10 -0.55 8.40 7.97 1shiA11 ALA 2 HA -0.00 0.21 0.44 -0.75 4.34 4.23 1shiA11 ALA 2 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1shiA11 CYS 3 H 0.01 -0.04 0.14 -0.55 8.50 8.06 1shiA11 CYS 3 HA 0.12 0.05 0.30 -0.75 4.58 4.30 1shiA11 CYS 3 HB2 -0.46 0.26 -0.25 -0.04 2.97 2.48 1shiA11 CYS 3 HB3 -0.15 -0.21 -0.58 -0.04 2.97 1.98 1shiA11 LYS 4 H 0.01 0.08 0.13 -0.55 8.42 8.08 1shiA11 LYS 4 HA 0.02 -0.29 0.34 -0.75 4.32 3.64 1shiA11 LYS 4 HB2 0.04 0.00 -0.59 -0.04 1.87 1.28 1shiA11 LYS 4 HB3 0.03 0.20 0.04 -0.04 1.79 2.02 1shiA11 LYS 4 HG2 0.02 0.07 -0.09 -0.04 1.46 1.42 1shiA11 LYS 4 HG3 0.02 -0.22 0.04 -0.04 1.46 1.26 1shiA11 LYS 4 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 1shiA11 LYS 4 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.55 1shiA11 LYS 4 HE2 0.02 -0.14 -0.41 -0.04 2.99 2.43 1shiA11 LYS 4 HE3 0.03 0.09 -0.17 -0.04 2.99 2.90 1shiA11 CYS 5 H 0.02 -0.07 -0.15 -0.55 8.50 7.76 1shiA11 CYS 5 HA 0.03 0.04 0.15 -0.75 4.58 4.05 1shiA11 CYS 5 HB2 0.02 -0.04 0.02 -0.04 2.97 2.92 1shiA11 CYS 5 HB3 0.02 -0.11 -0.28 -0.04 2.97 2.56 1shiA11 ASP 6 H 0.04 0.15 0.02 -0.55 8.40 8.06 1shiA11 ASP 6 HA 0.05 0.12 0.37 -0.75 4.63 4.42 1shiA11 ASP 6 HB2 0.05 -0.07 0.15 -0.04 2.71 2.80 1shiA11 ASP 6 HB3 0.04 0.12 0.18 -0.04 2.70 3.00 1shiA11 ASP 7 H 0.03 -0.05 -0.75 -0.55 8.40 7.08 1shiA11 ASP 7 HA 0.02 0.19 0.68 -0.75 4.63 4.77 1shiA11 ASP 7 HB2 0.02 -0.03 -0.15 -0.04 2.71 2.51 1shiA11 ASP 7 HB3 0.02 -0.02 0.21 -0.04 2.70 2.86 1shiA11 GLU 8 H 0.02 0.42 -0.11 -0.55 8.60 8.39 1shiA11 GLU 8 HA 0.01 0.21 0.83 -0.75 4.29 4.58 1shiA11 GLU 8 HB2 0.02 -0.05 -0.02 -0.04 2.09 2.00 1shiA11 GLU 8 HB3 0.01 -0.04 0.19 -0.04 1.99 2.10 1shiA11 GLU 8 HG2 0.01 0.10 -0.15 -0.04 2.34 2.26 1shiA11 GLU 8 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1shiA11 GLY 9 H 0.01 0.12 -0.06 -0.55 8.43 7.97 1shiA11 GLY 9 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1shiA11 GLY 9 HA3 0.01 0.17 0.63 -0.51 4.01 4.31 1shiA11 PRO 10 HA 0.01 0.13 0.51 -0.51 4.44 4.59 1shiA11 PRO 10 HB2 0.01 -0.00 0.14 -0.04 2.28 2.39 1shiA11 PRO 10 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1shiA11 PRO 10 HG2 0.01 -0.09 0.17 -0.04 2.03 2.08 1shiA11 PRO 10 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 1shiA11 PRO 10 HD2 0.01 0.19 0.15 -0.04 3.68 3.99 1shiA11 PRO 10 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 1shiA11 ASP 11 H 0.01 0.07 0.12 -0.55 8.40 8.05 1shiA11 ASP 11 HA 0.01 0.24 0.66 -0.75 4.63 4.79 1shiA11 ASP 11 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 1shiA11 ASP 11 HB3 0.01 0.09 0.08 -0.04 2.70 2.84 1shiA11 ILE 12 H 0.01 0.20 0.10 -0.55 8.25 8.01 1shiA11 ILE 12 HA 0.02 0.16 0.55 -0.75 4.18 4.15 1shiA11 ILE 12 HB 0.02 0.06 0.04 -0.04 1.89 1.97 1shiA11 ILE 12 HG12 0.02 0.03 0.15 -0.04 1.49 1.65 1shiA11 ILE 12 HG13 0.02 -0.04 0.08 -0.04 1.21 1.22 1shiA11 ILE 12 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1shiA11 ILE 12 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 1shiA11 ARG 13 H 0.01 -0.01 -0.62 -0.55 8.46 7.29 1shiA11 ARG 13 HA 0.01 0.20 0.67 -0.75 4.34 4.46 1shiA11 ARG 13 HB2 0.01 -0.03 0.00 -0.04 1.90 1.84 1shiA11 ARG 13 HB3 0.01 0.05 0.05 -0.04 1.80 1.87 1shiA11 ARG 13 HG2 0.01 -0.08 -0.15 -0.04 1.67 1.41 1shiA11 ARG 13 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1shiA11 ARG 13 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 1shiA11 ARG 13 HD3 0.01 0.05 0.03 -0.04 3.22 3.26 1shiA11 THR 14 H 0.01 0.10 -0.22 -0.55 8.28 7.62 1shiA11 THR 14 HA 0.01 0.25 0.81 -0.75 4.39 4.70 1shiA11 THR 14 HB 0.00 -0.00 -0.07 -0.04 4.32 4.21 1shiA11 THR 14 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1shiA11 ALA 15 H 0.01 0.19 -0.33 -0.55 8.40 7.72 1shiA11 ALA 15 HA 0.01 0.32 0.97 -0.75 4.34 4.89 1shiA11 ALA 15 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1shiA11 PRO 16 HA 0.00 0.16 0.42 -0.51 4.44 4.52 1shiA11 PRO 16 HB2 -0.00 0.04 0.08 -0.04 2.28 2.36 1shiA11 PRO 16 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1shiA11 PRO 16 HG2 0.00 -0.03 0.02 -0.04 2.03 1.98 1shiA11 PRO 16 HG3 -0.00 0.08 0.08 -0.04 2.03 2.14 1shiA11 PRO 16 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1shiA11 PRO 16 HD3 0.00 0.27 0.26 -0.04 3.65 4.14 1shiA11 LEU 17 H 0.01 0.07 -0.79 -0.55 8.37 7.12 1shiA11 LEU 17 HA 0.02 -0.08 0.34 -0.75 4.35 3.88 1shiA11 LEU 17 HB2 0.01 0.08 -0.35 -0.04 1.64 1.34 1shiA11 LEU 17 HB3 0.02 0.04 0.28 -0.04 1.64 1.94 1shiA11 LEU 17 HG 0.02 -0.13 0.09 -0.04 1.64 1.58 1shiA11 LEU 17 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 1shiA11 LEU 17 HD23 0.02 0.01 0.04 -0.04 0.89 0.91 1shiA11 THR 18 H 0.02 0.04 -0.11 -0.55 8.28 7.68 1shiA11 THR 18 HA 0.02 0.28 0.58 -0.75 4.39 4.51 1shiA11 THR 18 HB 0.00 0.06 0.18 -0.04 4.32 4.52 1shiA11 THR 18 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.13 1shiA11 GLY 19 H 0.03 0.01 -0.64 -0.55 8.43 7.28 1shiA11 GLY 19 HA2 0.04 0.29 0.74 -0.51 4.01 4.57 1shiA11 GLY 19 HA3 0.00 -0.07 -0.02 -0.51 4.01 3.41 1shiA11 THR 20 H 0.05 0.55 0.21 -0.55 8.28 8.54 1shiA11 THR 20 HA -0.06 0.35 0.79 -0.75 4.39 4.71 1shiA11 THR 20 HB 0.05 -0.07 -0.09 -0.04 4.32 4.17 1shiA11 THR 20 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 1shiA11 VAL 21 H -0.18 0.51 0.20 -0.55 8.24 8.21 1shiA11 VAL 21 HA -0.34 0.12 1.01 -0.75 4.13 4.17 1shiA11 VAL 21 HB -0.16 0.06 0.13 -0.04 2.12 2.11 1shiA11 VAL 21 HG13 -0.10 -0.06 -0.12 -0.04 0.97 0.65 1shiA11 VAL 21 HG23 -0.87 0.00 -0.24 -0.04 0.95 -0.20 1shiA11 ASP 22 H -0.29 0.13 0.02 -0.55 8.40 7.71 1shiA11 ASP 22 HA -0.25 0.21 0.86 -0.75 4.63 4.70 1shiA11 ASP 22 HB2 -0.51 -0.08 -0.08 -0.04 2.71 1.99 1shiA11 ASP 22 HB3 -0.29 0.03 -0.15 -0.04 2.70 2.25 1shiA11 LEU 23 H -0.12 0.22 0.05 -0.55 8.37 7.97 1shiA11 LEU 23 HA -0.06 0.01 0.35 -0.75 4.35 3.90 1shiA11 LEU 23 HB2 -0.06 -0.01 0.18 -0.04 1.64 1.71 1shiA11 LEU 23 HB3 -0.04 0.02 0.02 -0.04 1.64 1.59 1shiA11 LEU 23 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 1shiA11 LEU 23 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 1shiA11 LEU 23 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1shiA11 GLY 24 H -0.06 0.13 0.14 -0.55 8.43 8.10 1shiA11 GLY 24 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.80 1shiA11 GLY 24 HA3 -0.05 0.19 0.90 -0.51 4.01 4.53 1shiA11 SER 25 H -0.10 0.31 -0.11 -0.55 8.46 8.02 1shiA11 SER 25 HA -0.06 -0.09 0.40 -0.75 4.49 3.99 1shiA11 SER 25 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.92 1shiA11 SER 25 HB3 -0.02 0.22 0.16 -0.04 3.93 4.26 1shiA11 CYS 26 H -0.06 0.04 0.09 -0.55 8.50 8.02 1shiA11 CYS 26 HA -0.20 -0.01 0.28 -0.75 4.58 3.89 1shiA11 CYS 26 HB2 -0.02 -0.05 0.08 -0.04 2.97 2.95 1shiA11 CYS 26 HB3 0.02 0.04 -0.05 -0.04 2.97 2.95 1shiA11 ASN 27 H -0.04 0.08 0.10 -0.55 8.53 8.13 1shiA11 ASN 27 HA 0.03 0.19 0.75 -0.75 4.76 4.97 1shiA11 ASN 27 HB2 -0.03 -0.00 -0.02 -0.04 2.88 2.78 1shiA11 ASN 27 HB3 0.08 -0.15 0.17 -0.04 2.79 2.85 1shiA11 ASN 27 HD21 -0.12 -0.06 -0.08 -0.04 7.03 6.73 1shiA11 ASN 27 HD22 -0.08 0.02 -0.06 -0.04 7.74 7.57 1shiA11 ALA 28 H 0.11 0.13 0.13 -0.55 8.40 8.23 1shiA11 ALA 28 HA 0.10 0.04 0.49 -0.75 4.34 4.22 1shiA11 ALA 28 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1shiA11 GLY 29 H 0.05 0.14 0.18 -0.55 8.43 8.25 1shiA11 GLY 29 HA2 -0.10 -0.00 0.33 -0.51 4.01 3.72 1shiA11 GLY 29 HA3 -0.12 0.16 0.58 -0.51 4.01 4.13 1shiA11 TRP 30 H 0.19 0.22 -0.15 -0.55 7.97 7.69 1shiA11 TRP 30 HA -0.02 0.07 0.79 -0.75 4.62 4.71 1shiA11 TRP 30 HB2 -0.02 0.09 0.02 -0.04 3.23 3.29 1shiA11 TRP 30 HB3 -0.02 -0.08 -0.21 -0.04 3.23 2.87 1shiA11 TRP 30 HD1 -0.01 0.19 -0.60 -0.04 7.22 6.76 1shiA11 TRP 30 HE1 -0.02 0.02 -0.12 -0.04 10.20 10.04 1shiA11 TRP 30 HE3 -0.04 -0.10 -0.62 -0.04 7.59 6.79 1shiA11 TRP 30 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.32 1shiA11 TRP 30 HZ3 -0.05 0.04 -0.06 -0.04 7.13 7.02 1shiA11 TRP 30 HH2 -0.03 0.04 -0.06 -0.04 7.19 7.10 1shiA11 GLU 31 H 0.06 0.62 0.11 -0.55 8.60 8.85 1shiA11 GLU 31 HA 0.07 0.12 0.82 -0.75 4.29 4.55 1shiA11 GLU 31 HB2 0.01 0.11 0.04 -0.04 2.09 2.21 1shiA11 GLU 31 HB3 0.03 0.08 -0.04 -0.04 1.99 2.02 1shiA11 GLU 31 HG2 0.02 -0.06 -0.24 -0.04 2.34 2.01 1shiA11 GLU 31 HG3 -0.02 -0.06 -0.10 -0.04 2.34 2.12 1shiA11 LYS 32 H 0.08 0.18 0.12 -0.55 8.42 8.24 1shiA11 LYS 32 HA 0.07 -0.01 0.46 -0.75 4.32 4.08 1shiA11 LYS 32 HB2 0.06 -0.01 0.13 -0.04 1.87 2.00 1shiA11 LYS 32 HB3 0.05 -0.00 0.06 -0.04 1.79 1.85 1shiA11 LYS 32 HG2 0.06 0.04 -0.19 -0.04 1.46 1.33 1shiA11 LYS 32 HG3 0.05 0.09 0.09 -0.04 1.46 1.64 1shiA11 LYS 32 HD2 0.04 -0.11 -0.04 -0.04 1.69 1.55 1shiA11 LYS 32 HD3 0.05 -0.04 0.00 -0.04 1.68 1.65 1shiA11 LYS 32 HE2 0.09 0.01 -0.05 -0.04 2.99 3.00 1shiA11 LYS 32 HE3 0.11 -0.04 -0.08 -0.04 2.99 2.95 1shiA11 CYS 33 H 0.05 0.39 0.44 -0.55 8.50 8.83 1shiA11 CYS 33 HA 0.04 0.19 0.84 -0.75 4.58 4.89 1shiA11 CYS 33 HB2 0.05 0.11 0.05 -0.04 2.97 3.14 1shiA11 CYS 33 HB3 0.04 -0.01 -0.03 -0.04 2.97 2.93 1shiA11 ALA 34 H 0.05 0.30 0.16 -0.55 8.40 8.36 1shiA11 ALA 34 HA 0.06 0.14 0.92 -0.75 4.34 4.70 1shiA11 ALA 34 HB3 0.08 0.10 0.10 -0.04 1.41 1.65 1shiA11 SER 35 H 0.07 0.18 0.11 -0.55 8.46 8.28 1shiA11 SER 35 HA 0.08 0.04 0.33 -0.75 4.49 4.19 1shiA11 SER 35 HB2 0.05 0.01 0.13 -0.04 3.95 4.10 1shiA11 SER 35 HB3 0.08 -0.01 0.03 -0.04 3.93 4.00 1shiA11 TYR 36 H 0.17 -0.03 -0.72 -0.55 8.29 7.16 1shiA11 TYR 36 HA 0.06 0.12 0.58 -0.75 4.56 4.57 1shiA11 TYR 36 HB2 0.03 0.01 -0.34 -0.04 3.06 2.72 1shiA11 TYR 36 HB3 0.04 0.02 0.02 -0.04 2.98 3.01 1shiA11 TYR 36 HD2 0.02 0.07 0.05 -0.04 7.15 7.25 1shiA11 TYR 36 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 1shiA11 TYR 37 H -0.25 0.22 -0.01 -0.55 8.29 7.70 1shiA11 TYR 37 HA -0.04 0.05 0.35 -0.75 4.56 4.16 1shiA11 TYR 37 HB2 -0.11 0.14 -0.09 -0.04 3.06 2.96 1shiA11 TYR 37 HB3 -0.28 0.09 -0.24 -0.04 2.98 2.50 1shiA11 TYR 37 HD2 -0.10 -0.06 -0.24 -0.04 7.15 6.72 1shiA11 TYR 37 HE2 -0.05 -0.02 -0.11 -0.04 6.85 6.64 1shiA11 THR 38 H -0.17 0.38 0.05 -0.55 8.28 7.99 1shiA11 THR 38 HA -0.38 0.24 0.85 -0.75 4.39 4.34 1shiA11 THR 38 HB -0.76 0.10 -0.06 -0.04 4.32 3.57 1shiA11 THR 38 HG23 0.04 0.05 -0.16 -0.04 1.22 1.10 1shiA11 ILE 39 H -0.09 0.17 0.14 -0.55 8.25 7.93 1shiA11 ILE 39 HA 0.17 0.14 0.51 -0.75 4.18 4.25 1shiA11 ILE 39 HB -0.00 -0.02 0.09 -0.04 1.89 1.92 1shiA11 ILE 39 HG12 0.06 0.04 0.04 -0.04 1.49 1.58 1shiA11 ILE 39 HG13 0.01 -0.03 0.03 -0.04 1.21 1.18 1shiA11 ILE 39 HG23 0.04 0.01 0.06 -0.04 0.93 0.99 1shiA11 ILE 39 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1shiA11 ILE 40 H -0.06 -0.03 -0.43 -0.55 8.25 7.19 1shiA11 ILE 40 HA 0.02 0.23 0.73 -0.75 4.18 4.40 1shiA11 ILE 40 HB -0.00 -0.04 -0.19 -0.04 1.89 1.62 1shiA11 ILE 40 HG12 0.01 0.06 0.07 -0.04 1.49 1.58 1shiA11 ILE 40 HG13 -0.00 -0.02 0.04 -0.04 1.21 1.19 1shiA11 ILE 40 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1shiA11 ILE 40 HD13 -0.00 0.00 0.06 -0.04 0.88 0.90 1shiA11 ALA 41 H -0.15 0.38 -0.18 -0.55 8.40 7.91 1shiA11 ALA 41 HA -0.06 0.07 0.31 -0.75 4.34 3.91 1shiA11 ALA 41 HB3 0.08 0.01 -0.25 -0.04 1.41 1.20 1shiA11 ASP 42 H -0.10 0.15 0.07 -0.55 8.40 7.97 1shiA11 ASP 42 HA -0.18 0.15 0.65 -0.75 4.63 4.50 1shiA11 ASP 42 HB2 -0.07 -0.09 -0.00 -0.04 2.71 2.51 1shiA11 ASP 42 HB3 -0.03 0.07 -0.02 -0.04 2.70 2.68 1shiA11 CYS 43 H -0.02 0.37 0.04 -0.55 8.50 8.35 1shiA11 CYS 43 HA -0.36 0.29 0.89 -0.75 4.58 4.64 1shiA11 CYS 43 HB2 -0.02 0.03 0.05 -0.04 2.97 2.99 1shiA11 CYS 43 HB3 0.01 -0.09 0.24 -0.04 2.97 3.09 1shiA11 CYS 44 H -0.12 0.64 0.24 -0.55 8.50 8.71 1shiA11 CYS 44 HA 0.08 -0.02 0.89 -0.75 4.58 4.77 1shiA11 CYS 44 HB2 -0.08 0.02 -0.05 -0.04 2.97 2.82 1shiA11 CYS 44 HB3 0.34 0.01 -0.27 -0.04 2.97 3.01 1shiA11 ARG 45 H 0.18 0.44 -0.04 -0.55 8.46 8.48 1shiA11 ARG 45 HA 0.20 0.18 0.99 -0.75 4.34 4.96 1shiA11 ARG 45 HB2 0.06 -0.13 0.04 -0.04 1.90 1.82 1shiA11 ARG 45 HB3 0.04 0.02 0.17 -0.04 1.80 1.99 1shiA11 ARG 45 HG2 -0.03 0.05 -0.12 -0.04 1.67 1.53 1shiA11 ARG 45 HG3 0.01 0.08 0.16 -0.04 1.67 1.88 1shiA11 ARG 45 HD2 -0.02 -0.10 0.05 -0.04 3.22 3.11 1shiA11 ARG 45 HD3 -0.05 0.16 0.04 -0.04 3.22 3.32 1shiA11 LYS 46 H -0.05 0.15 0.05 -0.55 8.42 8.02 1shiA11 LYS 46 HA -1.89 0.06 0.47 -0.75 4.32 2.20 1shiA11 LYS 46 HB2 -1.78 -0.04 0.12 -0.04 1.87 0.13 1shiA11 LYS 46 HB3 -0.57 0.00 0.20 -0.04 1.79 1.38 1shiA11 LYS 46 HG2 -0.90 0.12 -0.05 -0.04 1.46 0.59 1shiA11 LYS 46 HG3 -1.44 -0.03 0.02 -0.04 1.46 -0.03 1shiA11 LYS 46 HD2 -0.33 -0.00 0.02 -0.04 1.69 1.34 1shiA11 LYS 46 HD3 -0.31 -0.03 -0.02 -0.04 1.68 1.28 1shiA11 LYS 46 HE2 -0.17 -0.00 -0.00 -0.04 2.99 2.77 1shiA11 LYS 46 HE3 -0.10 -0.00 0.00 -0.04 2.99 2.85 1shiA11 LYS 47 H -0.38 -0.03 0.35 -0.55 8.42 7.81 1shiA11 LYS 47 HA -0.14 -0.15 0.30 -0.75 4.32 3.58 1shiA11 LYS 47 HB2 -0.21 0.29 0.07 -0.04 1.87 1.98 1shiA11 LYS 47 HB3 -0.14 -0.09 0.13 -0.04 1.79 1.65 1shiA11 LYS 47 HG2 -0.35 0.19 -0.03 -0.04 1.46 1.23 1shiA11 LYS 47 HG3 -0.28 0.01 -0.16 -0.04 1.46 0.98 1shiA11 LYS 47 HD2 -0.12 0.02 0.02 -0.04 1.69 1.57 1shiA11 LYS 47 HD3 -0.12 -0.09 0.03 -0.04 1.68 1.45 1shiA11 LYS 47 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 1shiA11 LYS 47 HE3 -0.15 -0.03 0.04 -0.04 2.99 2.81 1shiA11 LYS 48 H -0.07 0.05 0.05 -0.55 8.42 7.90 1shiA11 LYS 48 HA -0.04 0.28 0.68 -0.75 4.32 4.49 1shiA11 LYS 48 HB2 -0.03 -0.05 -0.01 -0.04 1.87 1.75 1shiA11 LYS 48 HB3 -0.03 -0.00 0.08 -0.04 1.79 1.80 1shiA11 LYS 48 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1shiA11 LYS 48 HG3 -0.02 0.06 0.06 -0.04 1.46 1.52 1shiA11 LYS 48 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1shiA11 LYS 48 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 1shiA11 LYS 48 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1shiA11 LYS 48 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94