============================================================================= 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 -5.455 -7.529 2.570 -99.200 -91.000 TRP6 30 1.020 -4.852 -5.425 3.546 -99.200 -91.000 TYR 36 0.840 8.576 -6.190 -6.448 -99.200 -91.000 TYR 37 0.840 7.029 -0.459 -0.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shiA17 ALA 1 HA 0.01 -0.03 0.21 -0.75 4.34 3.77 1shiA17 ALA 1 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1shiA17 ALA 2 H -0.01 0.09 0.14 -0.55 8.40 8.07 1shiA17 ALA 2 HA -0.03 0.04 0.47 -0.75 4.34 4.07 1shiA17 ALA 2 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 1shiA17 CYS 3 H -0.08 0.13 0.08 -0.55 8.50 8.08 1shiA17 CYS 3 HA -0.05 0.15 0.66 -0.75 4.58 4.59 1shiA17 CYS 3 HB2 -0.48 -0.03 0.09 -0.04 2.97 2.50 1shiA17 CYS 3 HB3 -0.37 0.14 -0.20 -0.04 2.97 2.49 1shiA17 LYS 4 H -0.04 -0.03 0.09 -0.55 8.42 7.88 1shiA17 LYS 4 HA -0.02 -0.27 0.38 -0.75 4.32 3.65 1shiA17 LYS 4 HB2 -0.02 0.16 -0.56 -0.04 1.87 1.41 1shiA17 LYS 4 HB3 -0.02 0.17 0.04 -0.04 1.79 1.94 1shiA17 LYS 4 HG2 -0.01 -0.11 0.08 -0.04 1.46 1.38 1shiA17 LYS 4 HG3 -0.01 -0.10 -0.03 -0.04 1.46 1.29 1shiA17 LYS 4 HD2 -0.00 0.07 -0.03 -0.04 1.69 1.69 1shiA17 LYS 4 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1shiA17 LYS 4 HE2 0.00 0.11 -0.16 -0.04 2.99 2.90 1shiA17 LYS 4 HE3 0.01 0.03 -0.09 -0.04 2.99 2.90 1shiA17 CYS 5 H -0.01 -0.04 0.03 -0.55 8.50 7.93 1shiA17 CYS 5 HA -0.03 0.21 0.48 -0.75 4.58 4.49 1shiA17 CYS 5 HB2 -0.00 -0.06 -0.06 -0.04 2.97 2.81 1shiA17 CYS 5 HB3 -0.00 -0.13 -0.12 -0.04 2.97 2.68 1shiA17 ASP 6 H -0.01 0.23 0.08 -0.55 8.40 8.16 1shiA17 ASP 6 HA 0.00 0.11 0.40 -0.75 4.63 4.39 1shiA17 ASP 6 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 1shiA17 ASP 6 HB3 0.01 0.27 0.27 -0.04 2.70 3.20 1shiA17 ASP 7 H 0.00 0.03 -0.34 -0.55 8.40 7.54 1shiA17 ASP 7 HA 0.00 0.23 0.80 -0.75 4.63 4.91 1shiA17 ASP 7 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 1shiA17 ASP 7 HB3 0.00 0.01 0.13 -0.04 2.70 2.80 1shiA17 GLU 8 H -0.00 0.38 -0.30 -0.55 8.60 8.14 1shiA17 GLU 8 HA -0.00 -0.01 0.34 -0.75 4.29 3.86 1shiA17 GLU 8 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 1shiA17 GLU 8 HB3 -0.00 -0.29 0.15 -0.04 1.99 1.81 1shiA17 GLU 8 HG2 -0.00 0.16 0.06 -0.04 2.34 2.51 1shiA17 GLU 8 HG3 0.00 -0.18 0.08 -0.04 2.34 2.20 1shiA17 GLY 9 H 0.00 0.04 -0.34 -0.55 8.43 7.58 1shiA17 GLY 9 HA2 -0.00 0.05 0.22 -0.51 4.01 3.77 1shiA17 GLY 9 HA3 -0.00 0.20 0.80 -0.51 4.01 4.50 1shiA17 PRO 10 HA 0.00 0.11 0.48 -0.51 4.44 4.52 1shiA17 PRO 10 HB2 0.00 0.06 0.22 -0.04 2.28 2.53 1shiA17 PRO 10 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1shiA17 PRO 10 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 1shiA17 PRO 10 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1shiA17 PRO 10 HD2 -0.00 0.13 0.10 -0.04 3.68 3.87 1shiA17 PRO 10 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 1shiA17 ASP 11 H 0.00 0.39 -0.06 -0.55 8.40 8.18 1shiA17 ASP 11 HA 0.00 0.05 0.28 -0.75 4.63 4.20 1shiA17 ASP 11 HB2 0.00 0.19 -0.21 -0.04 2.71 2.65 1shiA17 ASP 11 HB3 0.00 -0.26 -0.02 -0.04 2.70 2.38 1shiA17 ILE 12 H 0.00 -0.12 0.08 -0.55 8.25 7.66 1shiA17 ILE 12 HA 0.00 0.29 0.85 -0.75 4.18 4.57 1shiA17 ILE 12 HB 0.00 0.07 -0.08 -0.04 1.89 1.84 1shiA17 ILE 12 HG12 0.00 -0.02 -0.15 -0.04 1.49 1.28 1shiA17 ILE 12 HG13 0.00 0.05 0.07 -0.04 1.21 1.29 1shiA17 ILE 12 HG23 0.00 -0.03 0.01 -0.04 0.93 0.87 1shiA17 ILE 12 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1shiA17 ARG 13 H 0.00 -0.13 0.09 -0.55 8.46 7.87 1shiA17 ARG 13 HA 0.00 0.21 0.68 -0.75 4.34 4.48 1shiA17 ARG 13 HB2 0.00 -0.05 0.14 -0.04 1.90 1.96 1shiA17 ARG 13 HB3 0.00 -0.04 0.09 -0.04 1.80 1.80 1shiA17 ARG 13 HG2 0.00 0.00 0.00 -0.04 1.67 1.64 1shiA17 ARG 13 HG3 0.00 0.07 0.05 -0.04 1.67 1.76 1shiA17 ARG 13 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.10 1shiA17 ARG 13 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 1shiA17 THR 14 H 0.00 -0.06 -0.01 -0.55 8.28 7.66 1shiA17 THR 14 HA 0.00 0.23 0.63 -0.75 4.39 4.50 1shiA17 THR 14 HB 0.00 0.04 0.08 -0.04 4.32 4.40 1shiA17 THR 14 HG23 0.01 0.07 0.02 -0.04 1.22 1.28 1shiA17 ALA 15 H 0.00 0.21 0.16 -0.55 8.40 8.22 1shiA17 ALA 15 HA 0.00 0.07 0.37 -0.75 4.34 4.04 1shiA17 ALA 15 HB3 0.00 -0.03 -0.10 -0.04 1.41 1.24 1shiA17 PRO 16 HA 0.01 0.15 0.48 -0.51 4.44 4.56 1shiA17 PRO 16 HB2 0.00 0.09 0.09 -0.04 2.28 2.42 1shiA17 PRO 16 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1shiA17 PRO 16 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 1shiA17 PRO 16 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 1shiA17 PRO 16 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 1shiA17 PRO 16 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 1shiA17 LEU 17 H 0.01 0.05 -0.79 -0.55 8.37 7.09 1shiA17 LEU 17 HA 0.00 -0.09 0.35 -0.75 4.35 3.86 1shiA17 LEU 17 HB2 0.01 0.06 -0.34 -0.04 1.64 1.33 1shiA17 LEU 17 HB3 0.02 0.04 0.27 -0.04 1.64 1.93 1shiA17 LEU 17 HG 0.00 -0.11 0.02 -0.04 1.64 1.51 1shiA17 LEU 17 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 1shiA17 LEU 17 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1shiA17 THR 18 H 0.01 0.01 -0.06 -0.55 8.28 7.69 1shiA17 THR 18 HA 0.02 0.26 0.55 -0.75 4.39 4.48 1shiA17 THR 18 HB 0.00 0.07 0.14 -0.04 4.32 4.49 1shiA17 THR 18 HG23 -0.00 0.04 -0.07 -0.04 1.22 1.15 1shiA17 GLY 19 H 0.02 -0.04 -0.61 -0.55 8.43 7.24 1shiA17 GLY 19 HA2 0.06 0.32 0.86 -0.51 4.01 4.75 1shiA17 GLY 19 HA3 -0.02 0.09 -0.16 -0.51 4.01 3.40 1shiA17 THR 20 H 0.11 0.59 0.17 -0.55 8.28 8.60 1shiA17 THR 20 HA -0.03 0.16 0.91 -0.75 4.39 4.67 1shiA17 THR 20 HB -0.17 -0.09 -0.02 -0.04 4.32 4.00 1shiA17 THR 20 HG23 -0.42 0.01 -0.19 -0.04 1.22 0.57 1shiA17 VAL 21 H -0.10 0.23 -0.11 -0.55 8.24 7.72 1shiA17 VAL 21 HA -0.11 0.21 0.92 -0.75 4.13 4.40 1shiA17 VAL 21 HB -0.02 0.12 0.10 -0.04 2.12 2.28 1shiA17 VAL 21 HG13 0.09 -0.03 -0.11 -0.04 0.97 0.88 1shiA17 VAL 21 HG23 -0.18 0.01 -0.15 -0.04 0.95 0.59 1shiA17 ASP 22 H -0.13 0.11 -0.04 -0.55 8.40 7.80 1shiA17 ASP 22 HA -0.15 0.21 0.85 -0.75 4.63 4.79 1shiA17 ASP 22 HB2 -0.19 -0.17 -0.08 -0.04 2.71 2.22 1shiA17 ASP 22 HB3 -0.16 0.26 -0.10 -0.04 2.70 2.66 1shiA17 LEU 23 H -0.07 0.24 0.01 -0.55 8.37 8.01 1shiA17 LEU 23 HA -0.04 -0.00 0.32 -0.75 4.35 3.88 1shiA17 LEU 23 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.63 1shiA17 LEU 23 HB3 -0.03 0.04 0.06 -0.04 1.64 1.66 1shiA17 LEU 23 HG -0.03 -0.04 0.09 -0.04 1.64 1.61 1shiA17 LEU 23 HD13 -0.03 0.01 0.06 -0.04 0.93 0.92 1shiA17 LEU 23 HD23 -0.03 0.06 0.09 -0.04 0.89 0.97 1shiA17 GLY 24 H -0.03 0.12 0.00 -0.55 8.43 7.98 1shiA17 GLY 24 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.84 1shiA17 GLY 24 HA3 -0.02 0.16 0.67 -0.51 4.01 4.31 1shiA17 SER 25 H -0.04 0.56 -0.50 -0.55 8.46 7.93 1shiA17 SER 25 HA 0.00 -0.12 0.31 -0.75 4.49 3.93 1shiA17 SER 25 HB2 0.02 0.20 0.25 -0.04 3.95 4.37 1shiA17 SER 25 HB3 -0.01 -0.06 -0.25 -0.04 3.93 3.57 1shiA17 CYS 26 H -0.01 0.02 0.07 -0.55 8.50 8.03 1shiA17 CYS 26 HA -0.15 -0.03 0.34 -0.75 4.58 3.98 1shiA17 CYS 26 HB2 0.02 0.00 -0.03 -0.04 2.97 2.93 1shiA17 CYS 26 HB3 0.01 0.06 0.01 -0.04 2.97 3.01 1shiA17 ASN 27 H -0.28 0.02 0.13 -0.55 8.53 7.86 1shiA17 ASN 27 HA -0.04 0.20 0.78 -0.75 4.76 4.95 1shiA17 ASN 27 HB2 -0.31 -0.05 0.09 -0.04 2.88 2.57 1shiA17 ASN 27 HB3 -0.07 0.12 -0.02 -0.04 2.79 2.78 1shiA17 ASN 27 HD21 -0.12 0.03 -0.03 -0.04 7.03 6.86 1shiA17 ASN 27 HD22 -0.05 -0.01 0.00 -0.04 7.74 7.64 1shiA17 ALA 28 H 0.05 0.11 0.14 -0.55 8.40 8.15 1shiA17 ALA 28 HA 0.10 0.07 0.41 -0.75 4.34 4.16 1shiA17 ALA 28 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 1shiA17 GLY 29 H 0.11 0.16 0.16 -0.55 8.43 8.31 1shiA17 GLY 29 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 1shiA17 GLY 29 HA3 0.12 0.15 0.62 -0.51 4.01 4.40 1shiA17 TRP 30 H 0.37 0.26 -0.43 -0.55 7.97 7.62 1shiA17 TRP 30 HA -0.00 -0.02 0.88 -0.75 4.62 4.72 1shiA17 TRP 30 HB2 -0.00 0.22 0.03 -0.04 3.23 3.43 1shiA17 TRP 30 HB3 -0.01 -0.08 -0.05 -0.04 3.23 3.05 1shiA17 TRP 30 HD1 -0.00 0.24 -0.37 -0.04 7.22 7.05 1shiA17 TRP 30 HE1 -0.00 0.03 -0.08 -0.04 10.20 10.10 1shiA17 TRP 30 HE3 -0.02 -0.08 -0.23 -0.04 7.59 7.22 1shiA17 TRP 30 HZ2 -0.01 0.03 -0.03 -0.04 7.44 7.39 1shiA17 TRP 30 HZ3 -0.02 0.01 -0.05 -0.04 7.13 7.02 1shiA17 TRP 30 HH2 -0.01 0.06 -0.04 -0.04 7.19 7.15 1shiA17 GLU 31 H 0.18 0.30 0.02 -0.55 8.60 8.55 1shiA17 GLU 31 HA 0.09 0.23 0.89 -0.75 4.29 4.74 1shiA17 GLU 31 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1shiA17 GLU 31 HB3 0.04 0.07 0.08 -0.04 1.99 2.13 1shiA17 GLU 31 HG2 0.02 0.04 0.09 -0.04 2.34 2.45 1shiA17 GLU 31 HG3 0.04 -0.03 0.17 -0.04 2.34 2.48 1shiA17 LYS 32 H 0.05 0.21 0.17 -0.55 8.42 8.30 1shiA17 LYS 32 HA 0.07 0.10 0.99 -0.75 4.32 4.73 1shiA17 LYS 32 HB2 0.05 0.01 0.05 -0.04 1.87 1.94 1shiA17 LYS 32 HB3 0.04 0.04 0.01 -0.04 1.79 1.84 1shiA17 LYS 32 HG2 0.06 -0.01 -0.13 -0.04 1.46 1.34 1shiA17 LYS 32 HG3 0.06 -0.00 0.06 -0.04 1.46 1.53 1shiA17 LYS 32 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.68 1shiA17 LYS 32 HD3 0.06 0.01 -0.06 -0.04 1.68 1.64 1shiA17 LYS 32 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 1shiA17 LYS 32 HE3 0.08 -0.03 0.01 -0.04 2.99 3.02 1shiA17 CYS 33 H 0.04 0.31 0.40 -0.55 8.50 8.70 1shiA17 CYS 33 HA 0.02 0.19 0.92 -0.75 4.58 4.96 1shiA17 CYS 33 HB2 0.04 -0.07 -0.43 -0.04 2.97 2.46 1shiA17 CYS 33 HB3 0.00 0.11 -0.14 -0.04 2.97 2.89 1shiA17 ALA 34 H 0.02 0.24 0.28 -0.55 8.40 8.39 1shiA17 ALA 34 HA 0.03 0.09 0.83 -0.75 4.34 4.54 1shiA17 ALA 34 HB3 -0.01 0.06 0.00 -0.04 1.41 1.42 1shiA17 SER 35 H 0.06 0.15 0.02 -0.55 8.46 8.14 1shiA17 SER 35 HA 0.09 -0.06 0.36 -0.75 4.49 4.13 1shiA17 SER 35 HB2 0.06 0.01 0.07 -0.04 3.95 4.05 1shiA17 SER 35 HB3 0.05 -0.01 0.13 -0.04 3.93 4.07 1shiA17 TYR 36 H 0.17 0.01 0.39 -0.55 8.29 8.31 1shiA17 TYR 36 HA 0.06 -0.06 0.40 -0.75 4.56 4.20 1shiA17 TYR 36 HB2 0.04 -0.09 -0.36 -0.04 3.06 2.60 1shiA17 TYR 36 HB3 0.05 0.18 0.35 -0.04 2.98 3.52 1shiA17 TYR 36 HD2 0.02 -0.01 0.00 -0.04 7.15 7.13 1shiA17 TYR 36 HE2 -0.00 -0.04 -0.06 -0.04 6.85 6.71 1shiA17 TYR 37 H -0.26 0.17 0.04 -0.55 8.29 7.69 1shiA17 TYR 37 HA -0.04 0.06 0.27 -0.75 4.56 4.10 1shiA17 TYR 37 HB2 -0.11 0.15 -0.11 -0.04 3.06 2.95 1shiA17 TYR 37 HB3 -0.26 0.15 -0.38 -0.04 2.98 2.44 1shiA17 TYR 37 HD2 -0.08 -0.04 -0.26 -0.04 7.15 6.73 1shiA17 TYR 37 HE2 -0.04 0.04 -0.11 -0.04 6.85 6.70 1shiA17 THR 38 H -0.48 0.27 -0.00 -0.55 8.28 7.51 1shiA17 THR 38 HA -0.32 0.26 0.87 -0.75 4.39 4.44 1shiA17 THR 38 HB -0.94 0.11 -0.05 -0.04 4.32 3.40 1shiA17 THR 38 HG23 -0.35 0.01 -0.15 -0.04 1.22 0.68 1shiA17 ILE 39 H -0.13 0.18 0.14 -0.55 8.25 7.89 1shiA17 ILE 39 HA 0.10 0.13 0.46 -0.75 4.18 4.12 1shiA17 ILE 39 HB -0.04 -0.02 0.10 -0.04 1.89 1.89 1shiA17 ILE 39 HG12 0.01 0.02 0.05 -0.04 1.49 1.53 1shiA17 ILE 39 HG13 0.06 0.04 0.03 -0.04 1.21 1.29 1shiA17 ILE 39 HG23 0.02 0.01 0.05 -0.04 0.93 0.97 1shiA17 ILE 39 HD13 -0.03 0.01 0.06 -0.04 0.88 0.87 1shiA17 ILE 40 H -0.16 -0.03 -0.47 -0.55 8.25 7.05 1shiA17 ILE 40 HA -0.04 0.23 0.74 -0.75 4.18 4.35 1shiA17 ILE 40 HB -0.04 -0.02 -0.20 -0.04 1.89 1.58 1shiA17 ILE 40 HG12 -0.02 0.07 0.07 -0.04 1.49 1.57 1shiA17 ILE 40 HG13 -0.03 -0.01 0.05 -0.04 1.21 1.18 1shiA17 ILE 40 HG23 -0.07 -0.00 -0.03 -0.04 0.93 0.79 1shiA17 ILE 40 HD13 -0.03 -0.00 0.07 -0.04 0.88 0.88 1shiA17 ALA 41 H -0.25 0.44 -0.16 -0.55 8.40 7.88 1shiA17 ALA 41 HA -0.06 0.03 0.31 -0.75 4.34 3.86 1shiA17 ALA 41 HB3 0.01 0.01 -0.22 -0.04 1.41 1.17 1shiA17 ASP 42 H 0.01 0.15 -0.02 -0.55 8.40 7.99 1shiA17 ASP 42 HA -0.04 0.20 0.53 -0.75 4.63 4.56 1shiA17 ASP 42 HB2 -0.03 -0.04 -0.06 -0.04 2.71 2.54 1shiA17 ASP 42 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 1shiA17 CYS 43 H -0.02 0.38 0.10 -0.55 8.50 8.42 1shiA17 CYS 43 HA -0.20 0.23 0.85 -0.75 4.58 4.70 1shiA17 CYS 43 HB2 -0.18 0.17 0.19 -0.04 2.97 3.12 1shiA17 CYS 43 HB3 -0.21 -0.02 0.03 -0.04 2.97 2.74 1shiA17 CYS 44 H -0.04 0.47 0.18 -0.55 8.50 8.55 1shiA17 CYS 44 HA 0.07 -0.22 0.99 -0.75 4.58 4.66 1shiA17 CYS 44 HB2 0.03 -0.02 0.13 -0.04 2.97 3.06 1shiA17 CYS 44 HB3 0.25 0.06 0.18 -0.04 2.97 3.41 1shiA17 ARG 45 H 0.20 0.42 -0.10 -0.55 8.46 8.43 1shiA17 ARG 45 HA 0.23 0.15 0.84 -0.75 4.34 4.81 1shiA17 ARG 45 HB2 0.06 -0.02 -0.21 -0.04 1.90 1.69 1shiA17 ARG 45 HB3 0.05 -0.06 -0.11 -0.04 1.80 1.63 1shiA17 ARG 45 HG2 -0.01 0.09 -0.15 -0.04 1.67 1.56 1shiA17 ARG 45 HG3 0.01 0.06 0.01 -0.04 1.67 1.70 1shiA17 ARG 45 HD2 -0.04 -0.07 -0.32 -0.04 3.22 2.75 1shiA17 ARG 45 HD3 -0.04 0.06 -0.12 -0.04 3.22 3.08 1shiA17 LYS 46 H 0.04 0.16 0.04 -0.55 8.42 8.10 1shiA17 LYS 46 HA -1.13 -0.08 0.45 -0.75 4.32 2.80 1shiA17 LYS 46 HB2 -3.31 -0.04 0.12 -0.04 1.87 -1.40 1shiA17 LYS 46 HB3 -0.76 0.01 0.16 -0.04 1.79 1.16 1shiA17 LYS 46 HG2 -0.59 0.06 -0.03 -0.04 1.46 0.85 1shiA17 LYS 46 HG3 -1.01 0.09 0.00 -0.04 1.46 0.50 1shiA17 LYS 46 HD2 -1.42 -0.05 0.00 -0.04 1.69 0.17 1shiA17 LYS 46 HD3 -0.45 -0.02 -0.00 -0.04 1.68 1.17 1shiA17 LYS 46 HE2 -0.73 0.12 -0.04 -0.04 2.99 2.29 1shiA17 LYS 46 HE3 -0.48 -0.03 -0.06 -0.04 2.99 2.37 1shiA17 LYS 47 H -0.27 -0.01 0.37 -0.55 8.42 7.95 1shiA17 LYS 47 HA -0.10 0.05 0.36 -0.75 4.32 3.86 1shiA17 LYS 47 HB2 -0.07 -0.08 0.12 -0.04 1.87 1.80 1shiA17 LYS 47 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.71 1shiA17 LYS 47 HG2 -0.22 0.08 0.09 -0.04 1.46 1.36 1shiA17 LYS 47 HG3 -0.11 -0.05 -0.21 -0.04 1.46 1.05 1shiA17 LYS 47 HD2 -0.04 -0.07 -0.07 -0.04 1.69 1.48 1shiA17 LYS 47 HD3 -0.04 0.03 -0.32 -0.04 1.68 1.31 1shiA17 LYS 47 HE2 -0.07 0.10 0.12 -0.04 2.99 3.09 1shiA17 LYS 47 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.83 1shiA17 LYS 48 H -0.08 0.07 0.08 -0.55 8.42 7.93 1shiA17 LYS 48 HA -0.07 -0.00 0.21 -0.75 4.32 3.71 1shiA17 LYS 48 HB2 -0.13 0.10 -0.58 -0.04 1.87 1.22 1shiA17 LYS 48 HB3 -0.11 0.01 0.11 -0.04 1.79 1.77 1shiA17 LYS 48 HG2 -0.06 0.00 -0.01 -0.04 1.46 1.35 1shiA17 LYS 48 HG3 -0.06 -0.02 0.04 -0.04 1.46 1.38 1shiA17 LYS 48 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 1shiA17 LYS 48 HD3 -0.08 0.02 -0.18 -0.04 1.68 1.39 1shiA17 LYS 48 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1shiA17 LYS 48 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89