============================================================================= 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 -4.633 -8.209 2.135 -99.200 -91.000 TRP6 30 1.020 -3.947 -6.308 3.422 -99.200 -91.000 TYR 36 0.840 8.318 -5.768 -6.528 -99.200 -91.000 TYR 37 0.840 6.754 -0.350 -0.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shiA15 ALA 1 HA 0.03 -0.04 0.21 -0.75 4.34 3.78 1shiA15 ALA 1 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 1shiA15 ALA 2 H 0.04 0.18 0.15 -0.55 8.40 8.22 1shiA15 ALA 2 HA 0.00 0.27 0.96 -0.75 4.34 4.82 1shiA15 ALA 2 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1shiA15 CYS 3 H -0.05 0.22 -0.10 -0.55 8.50 8.02 1shiA15 CYS 3 HA -0.02 0.12 0.48 -0.75 4.58 4.40 1shiA15 CYS 3 HB2 -0.37 0.00 0.05 -0.04 2.97 2.61 1shiA15 CYS 3 HB3 -0.33 0.04 -0.38 -0.04 2.97 2.25 1shiA15 LYS 4 H -0.02 0.05 0.10 -0.55 8.42 7.99 1shiA15 LYS 4 HA -0.01 -0.24 0.29 -0.75 4.32 3.61 1shiA15 LYS 4 HB2 -0.00 0.02 -0.38 -0.04 1.87 1.46 1shiA15 LYS 4 HB3 -0.01 0.23 0.01 -0.04 1.79 1.99 1shiA15 LYS 4 HG2 0.00 -0.16 0.14 -0.04 1.46 1.41 1shiA15 LYS 4 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 1shiA15 LYS 4 HD2 0.00 0.12 0.02 -0.04 1.69 1.80 1shiA15 LYS 4 HD3 0.00 -0.06 0.06 -0.04 1.68 1.65 1shiA15 LYS 4 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 1shiA15 LYS 4 HE3 0.01 0.04 -0.05 -0.04 2.99 2.94 1shiA15 CYS 5 H -0.00 -0.01 0.05 -0.55 8.50 7.99 1shiA15 CYS 5 HA -0.01 0.17 0.59 -0.75 4.58 4.58 1shiA15 CYS 5 HB2 0.01 0.12 -0.09 -0.04 2.97 2.96 1shiA15 CYS 5 HB3 0.00 -0.09 -0.04 -0.04 2.97 2.81 1shiA15 ASP 6 H 0.00 0.18 -0.00 -0.55 8.40 8.03 1shiA15 ASP 6 HA 0.02 0.05 0.30 -0.75 4.63 4.24 1shiA15 ASP 6 HB2 0.02 0.24 0.12 -0.04 2.71 3.05 1shiA15 ASP 6 HB3 0.02 0.02 0.00 -0.04 2.70 2.71 1shiA15 ASP 7 H 0.01 0.01 -0.67 -0.55 8.40 7.20 1shiA15 ASP 7 HA 0.01 0.10 0.55 -0.75 4.63 4.54 1shiA15 ASP 7 HB2 0.01 -0.06 -0.20 -0.04 2.71 2.42 1shiA15 ASP 7 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 1shiA15 GLU 8 H 0.01 0.21 0.00 -0.55 8.60 8.27 1shiA15 GLU 8 HA 0.00 0.07 0.44 -0.75 4.29 4.04 1shiA15 GLU 8 HB2 0.00 -0.00 0.22 -0.04 2.09 2.27 1shiA15 GLU 8 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 1shiA15 GLU 8 HG2 0.00 0.09 0.05 -0.04 2.34 2.44 1shiA15 GLU 8 HG3 0.00 -0.15 0.13 -0.04 2.34 2.28 1shiA15 GLY 9 H 0.00 0.13 0.10 -0.55 8.43 8.11 1shiA15 GLY 9 HA2 0.00 0.13 0.28 -0.51 4.01 3.92 1shiA15 GLY 9 HA3 0.00 0.08 0.34 -0.51 4.01 3.93 1shiA15 PRO 10 HA 0.00 0.13 0.46 -0.51 4.44 4.53 1shiA15 PRO 10 HB2 0.00 0.00 0.26 -0.04 2.28 2.50 1shiA15 PRO 10 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 1shiA15 PRO 10 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1shiA15 PRO 10 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1shiA15 PRO 10 HD2 0.00 0.13 0.09 -0.04 3.68 3.86 1shiA15 PRO 10 HD3 0.00 0.17 0.18 -0.04 3.65 3.96 1shiA15 ASP 11 H 0.00 0.51 -0.18 -0.55 8.40 8.18 1shiA15 ASP 11 HA 0.00 0.17 0.69 -0.75 4.63 4.73 1shiA15 ASP 11 HB2 0.00 -0.00 0.01 -0.04 2.71 2.68 1shiA15 ASP 11 HB3 0.00 0.15 -0.12 -0.04 2.70 2.69 1shiA15 ILE 12 H 0.00 0.33 -0.45 -0.55 8.25 7.59 1shiA15 ILE 12 HA 0.00 0.06 0.27 -0.75 4.18 3.76 1shiA15 ILE 12 HB 0.00 -0.02 0.04 -0.04 1.89 1.87 1shiA15 ILE 12 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1shiA15 ILE 12 HG13 0.00 0.03 0.13 -0.04 1.21 1.33 1shiA15 ILE 12 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 1shiA15 ILE 12 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1shiA15 ARG 13 H 0.00 -0.08 -0.73 -0.55 8.46 7.11 1shiA15 ARG 13 HA 0.00 0.13 0.61 -0.75 4.34 4.33 1shiA15 ARG 13 HB2 0.00 -0.10 0.15 -0.04 1.90 1.91 1shiA15 ARG 13 HB3 0.00 0.03 0.03 -0.04 1.80 1.82 1shiA15 ARG 13 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 1shiA15 ARG 13 HG3 0.00 -0.04 -0.14 -0.04 1.67 1.45 1shiA15 ARG 13 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1shiA15 ARG 13 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 1shiA15 THR 14 H 0.00 0.11 0.07 -0.55 8.28 7.91 1shiA15 THR 14 HA 0.00 0.15 0.68 -0.75 4.39 4.47 1shiA15 THR 14 HB 0.00 0.08 -0.17 -0.04 4.32 4.19 1shiA15 THR 14 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 1shiA15 ALA 15 H 0.01 0.16 0.16 -0.55 8.40 8.18 1shiA15 ALA 15 HA 0.00 0.20 0.84 -0.75 4.34 4.63 1shiA15 ALA 15 HB3 0.01 -0.04 0.10 -0.04 1.41 1.43 1shiA15 PRO 16 HA 0.00 0.17 0.42 -0.51 4.44 4.53 1shiA15 PRO 16 HB2 -0.00 0.08 0.07 -0.04 2.28 2.38 1shiA15 PRO 16 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1shiA15 PRO 16 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.96 1shiA15 PRO 16 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 1shiA15 PRO 16 HD2 0.00 -0.02 0.18 -0.04 3.68 3.81 1shiA15 PRO 16 HD3 0.00 0.24 0.26 -0.04 3.65 4.11 1shiA15 LEU 17 H 0.01 0.02 -0.76 -0.55 8.37 7.09 1shiA15 LEU 17 HA 0.01 -0.11 0.36 -0.75 4.35 3.85 1shiA15 LEU 17 HB2 0.01 0.14 -0.29 -0.04 1.64 1.46 1shiA15 LEU 17 HB3 0.02 0.04 0.25 -0.04 1.64 1.91 1shiA15 LEU 17 HG 0.01 0.05 -0.00 -0.04 1.64 1.66 1shiA15 LEU 17 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1shiA15 LEU 17 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1shiA15 THR 18 H 0.01 -0.02 -0.10 -0.55 8.28 7.62 1shiA15 THR 18 HA 0.01 0.29 0.55 -0.75 4.39 4.49 1shiA15 THR 18 HB 0.00 0.08 0.12 -0.04 4.32 4.48 1shiA15 THR 18 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 1shiA15 GLY 19 H 0.02 -0.05 -0.64 -0.55 8.43 7.21 1shiA15 GLY 19 HA2 0.04 0.28 0.64 -0.51 4.01 4.46 1shiA15 GLY 19 HA3 -0.03 0.19 -0.10 -0.51 4.01 3.56 1shiA15 THR 20 H 0.05 0.48 0.14 -0.55 8.28 8.40 1shiA15 THR 20 HA 0.02 0.24 0.93 -0.75 4.39 4.83 1shiA15 THR 20 HB 0.11 -0.11 0.05 -0.04 4.32 4.34 1shiA15 THR 20 HG23 0.11 0.04 0.08 -0.04 1.22 1.41 1shiA15 VAL 21 H -0.04 0.38 -0.26 -0.55 8.24 7.76 1shiA15 VAL 21 HA -0.08 0.34 0.94 -0.75 4.13 4.58 1shiA15 VAL 21 HB 0.08 0.00 -0.06 -0.04 2.12 2.09 1shiA15 VAL 21 HG13 0.26 0.01 -0.15 -0.04 0.97 1.04 1shiA15 VAL 21 HG23 -0.25 -0.04 -0.37 -0.04 0.95 0.25 1shiA15 ASP 22 H -0.09 0.13 0.14 -0.55 8.40 8.03 1shiA15 ASP 22 HA -0.09 0.27 0.91 -0.75 4.63 4.96 1shiA15 ASP 22 HB2 -0.33 -0.07 -0.04 -0.04 2.71 2.24 1shiA15 ASP 22 HB3 -0.19 -0.03 -0.14 -0.04 2.70 2.29 1shiA15 LEU 23 H -0.03 0.24 0.05 -0.55 8.37 8.08 1shiA15 LEU 23 HA 0.00 0.06 0.45 -0.75 4.35 4.11 1shiA15 LEU 23 HB2 -0.01 -0.01 0.21 -0.04 1.64 1.79 1shiA15 LEU 23 HB3 -0.01 0.02 0.10 -0.04 1.64 1.71 1shiA15 LEU 23 HG 0.00 0.22 0.13 -0.04 1.64 1.95 1shiA15 LEU 23 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 1shiA15 LEU 23 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 1shiA15 GLY 24 H -0.01 0.14 0.15 -0.55 8.43 8.16 1shiA15 GLY 24 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.81 1shiA15 GLY 24 HA3 -0.04 0.10 0.54 -0.51 4.01 4.10 1shiA15 SER 25 H -0.08 0.21 -0.08 -0.55 8.46 7.96 1shiA15 SER 25 HA -0.06 -0.04 0.42 -0.75 4.49 4.05 1shiA15 SER 25 HB2 -0.05 0.08 -0.08 -0.04 3.95 3.86 1shiA15 SER 25 HB3 -0.04 0.04 0.18 -0.04 3.93 4.07 1shiA15 CYS 26 H -0.08 0.07 0.08 -0.55 8.50 8.02 1shiA15 CYS 26 HA -0.27 -0.02 0.34 -0.75 4.58 3.87 1shiA15 CYS 26 HB2 -0.07 -0.04 0.08 -0.04 2.97 2.89 1shiA15 CYS 26 HB3 -0.03 0.03 -0.01 -0.04 2.97 2.92 1shiA15 ASN 27 H -0.31 0.03 0.16 -0.55 8.53 7.87 1shiA15 ASN 27 HA -0.00 0.20 0.82 -0.75 4.76 5.03 1shiA15 ASN 27 HB2 -0.10 0.00 0.09 -0.04 2.88 2.83 1shiA15 ASN 27 HB3 0.14 0.12 0.04 -0.04 2.79 3.04 1shiA15 ASN 27 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1shiA15 ASN 27 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1shiA15 ALA 28 H 0.09 0.11 0.15 -0.55 8.40 8.19 1shiA15 ALA 28 HA 0.11 0.09 0.46 -0.75 4.34 4.25 1shiA15 ALA 28 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1shiA15 GLY 29 H 0.08 0.16 0.16 -0.55 8.43 8.28 1shiA15 GLY 29 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.83 1shiA15 GLY 29 HA3 -0.01 0.15 0.60 -0.51 4.01 4.24 1shiA15 TRP 30 H 0.31 0.21 -0.49 -0.55 7.97 7.45 1shiA15 TRP 30 HA -0.01 0.06 0.76 -0.75 4.62 4.68 1shiA15 TRP 30 HB2 -0.01 0.23 -0.01 -0.04 3.23 3.40 1shiA15 TRP 30 HB3 -0.01 -0.11 -0.22 -0.04 3.23 2.84 1shiA15 TRP 30 HD1 -0.00 0.27 -0.35 -0.04 7.22 7.10 1shiA15 TRP 30 HE1 -0.00 0.02 -0.08 -0.04 10.20 10.10 1shiA15 TRP 30 HE3 -0.01 -0.11 -0.45 -0.04 7.59 6.98 1shiA15 TRP 30 HZ2 -0.00 0.02 -0.04 -0.04 7.44 7.37 1shiA15 TRP 30 HZ3 -0.02 0.09 -0.03 -0.04 7.13 7.13 1shiA15 TRP 30 HH2 -0.01 0.06 -0.04 -0.04 7.19 7.17 1shiA15 GLU 31 H 0.15 0.45 -0.21 -0.55 8.60 8.44 1shiA15 GLU 31 HA 0.08 0.15 0.88 -0.75 4.29 4.64 1shiA15 GLU 31 HB2 0.02 0.27 0.16 -0.04 2.09 2.50 1shiA15 GLU 31 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 1shiA15 GLU 31 HG2 0.01 -0.02 -0.33 -0.04 2.34 1.95 1shiA15 GLU 31 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.21 1shiA15 LYS 32 H 0.09 0.21 -0.02 -0.55 8.42 8.14 1shiA15 LYS 32 HA 0.07 -0.07 0.43 -0.75 4.32 4.00 1shiA15 LYS 32 HB2 0.03 0.00 0.06 -0.04 1.87 1.93 1shiA15 LYS 32 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 1shiA15 LYS 32 HG2 0.03 -0.08 -0.45 -0.04 1.46 0.91 1shiA15 LYS 32 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1shiA15 LYS 32 HD2 -0.00 0.26 -0.08 -0.04 1.69 1.83 1shiA15 LYS 32 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.52 1shiA15 LYS 32 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1shiA15 LYS 32 HE3 0.01 -0.08 -0.22 -0.04 2.99 2.67 1shiA15 CYS 33 H 0.04 0.44 0.47 -0.55 8.50 8.90 1shiA15 CYS 33 HA 0.03 0.22 0.88 -0.75 4.58 4.96 1shiA15 CYS 33 HB2 0.03 0.05 0.05 -0.04 2.97 3.06 1shiA15 CYS 33 HB3 0.01 -0.28 0.08 -0.04 2.97 2.74 1shiA15 ALA 34 H 0.03 0.21 0.19 -0.55 8.40 8.29 1shiA15 ALA 34 HA 0.04 0.14 0.87 -0.75 4.34 4.64 1shiA15 ALA 34 HB3 0.07 0.09 0.10 -0.04 1.41 1.63 1shiA15 SER 35 H 0.06 0.18 0.10 -0.55 8.46 8.25 1shiA15 SER 35 HA 0.02 0.04 0.32 -0.75 4.49 4.12 1shiA15 SER 35 HB2 0.08 -0.03 0.08 -0.04 3.95 4.03 1shiA15 SER 35 HB3 0.05 0.03 0.04 -0.04 3.93 4.00 1shiA15 TYR 36 H 0.17 -0.05 -0.75 -0.55 8.29 7.10 1shiA15 TYR 36 HA 0.05 0.13 0.57 -0.75 4.56 4.56 1shiA15 TYR 36 HB2 0.03 0.02 -0.34 -0.04 3.06 2.73 1shiA15 TYR 36 HB3 0.05 -0.00 0.04 -0.04 2.98 3.02 1shiA15 TYR 36 HD2 0.04 -0.02 0.03 -0.04 7.15 7.16 1shiA15 TYR 36 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1shiA15 TYR 37 H 0.01 0.23 -0.01 -0.55 8.29 7.97 1shiA15 TYR 37 HA 0.02 0.05 0.36 -0.75 4.56 4.24 1shiA15 TYR 37 HB2 0.09 0.11 0.03 -0.04 3.06 3.25 1shiA15 TYR 37 HB3 0.11 0.12 -0.22 -0.04 2.98 2.94 1shiA15 TYR 37 HD2 0.01 -0.04 -0.29 -0.04 7.15 6.79 1shiA15 TYR 37 HE2 -0.00 0.02 -0.15 -0.04 6.85 6.67 1shiA15 THR 38 H -0.24 0.23 -0.01 -0.55 8.28 7.71 1shiA15 THR 38 HA -0.45 0.26 0.84 -0.75 4.39 4.28 1shiA15 THR 38 HB -0.90 0.09 -0.05 -0.04 4.32 3.42 1shiA15 THR 38 HG23 -0.19 0.02 -0.16 -0.04 1.22 0.85 1shiA15 ILE 39 H -0.24 0.18 0.14 -0.55 8.25 7.78 1shiA15 ILE 39 HA -0.28 0.15 0.50 -0.75 4.18 3.80 1shiA15 ILE 39 HB -0.12 -0.02 0.09 -0.04 1.89 1.81 1shiA15 ILE 39 HG12 -0.11 0.03 0.05 -0.04 1.49 1.42 1shiA15 ILE 39 HG13 -0.20 -0.02 -0.02 -0.04 1.21 0.94 1shiA15 ILE 39 HG23 -0.06 0.01 0.06 -0.04 0.93 0.90 1shiA15 ILE 39 HD13 -0.10 0.00 0.03 -0.04 0.88 0.78 1shiA15 ILE 40 H -0.14 -0.06 -0.50 -0.55 8.25 7.00 1shiA15 ILE 40 HA 0.02 0.24 0.70 -0.75 4.18 4.37 1shiA15 ILE 40 HB -0.04 0.02 -0.20 -0.04 1.89 1.64 1shiA15 ILE 40 HG12 -0.00 -0.04 0.13 -0.04 1.49 1.54 1shiA15 ILE 40 HG13 0.01 0.05 0.12 -0.04 1.21 1.34 1shiA15 ILE 40 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.74 1shiA15 ILE 40 HD13 -0.01 0.00 0.01 -0.04 0.88 0.83 1shiA15 ALA 41 H 0.04 0.38 -0.13 -0.55 8.40 8.14 1shiA15 ALA 41 HA 0.10 0.10 0.34 -0.75 4.34 4.13 1shiA15 ALA 41 HB3 0.14 -0.01 -0.27 -0.04 1.41 1.23 1shiA15 ASP 42 H 0.14 0.17 0.10 -0.55 8.40 8.27 1shiA15 ASP 42 HA 0.39 0.16 0.63 -0.75 4.63 5.05 1shiA15 ASP 42 HB2 0.07 -0.01 -0.15 -0.04 2.71 2.57 1shiA15 ASP 42 HB3 0.02 -0.04 -0.11 -0.04 2.70 2.53 1shiA15 CYS 43 H 0.10 0.40 0.03 -0.55 8.50 8.49 1shiA15 CYS 43 HA -0.23 0.19 0.75 -0.75 4.58 4.54 1shiA15 CYS 43 HB2 -0.10 0.12 0.24 -0.04 2.97 3.20 1shiA15 CYS 43 HB3 -0.17 0.01 0.03 -0.04 2.97 2.81 1shiA15 CYS 44 H -0.06 0.61 0.16 -0.55 8.50 8.66 1shiA15 CYS 44 HA 0.08 -0.03 0.88 -0.75 4.58 4.76 1shiA15 CYS 44 HB2 -0.13 0.07 0.03 -0.04 2.97 2.89 1shiA15 CYS 44 HB3 0.28 -0.01 -0.20 -0.04 2.97 3.00 1shiA15 ARG 45 H 0.20 0.41 -0.16 -0.55 8.46 8.35 1shiA15 ARG 45 HA 0.23 0.20 0.97 -0.75 4.34 4.98 1shiA15 ARG 45 HB2 0.06 -0.10 -0.02 -0.04 1.90 1.81 1shiA15 ARG 45 HB3 0.06 0.06 0.19 -0.04 1.80 2.08 1shiA15 ARG 45 HG2 0.01 0.07 -0.03 -0.04 1.67 1.69 1shiA15 ARG 45 HG3 0.02 -0.04 0.09 -0.04 1.67 1.70 1shiA15 ARG 45 HD2 -0.02 -0.00 -0.15 -0.04 3.22 3.00 1shiA15 ARG 45 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.04 1shiA15 LYS 46 H 0.11 0.18 -0.00 -0.55 8.42 8.15 1shiA15 LYS 46 HA -0.93 -0.09 0.43 -0.75 4.32 2.97 1shiA15 LYS 46 HB2 -2.55 -0.04 0.10 -0.04 1.87 -0.66 1shiA15 LYS 46 HB3 -0.65 0.07 0.05 -0.04 1.79 1.22 1shiA15 LYS 46 HG2 -0.80 0.03 0.10 -0.04 1.46 0.76 1shiA15 LYS 46 HG3 -1.77 -0.05 0.00 -0.04 1.46 -0.41 1shiA15 LYS 46 HD2 -0.45 -0.01 -0.02 -0.04 1.69 1.17 1shiA15 LYS 46 HD3 -0.37 0.08 -0.03 -0.04 1.68 1.32 1shiA15 LYS 46 HE2 -0.29 -0.02 -0.01 -0.04 2.99 2.62 1shiA15 LYS 46 HE3 -0.41 -0.03 -0.02 -0.04 2.99 2.50 1shiA15 LYS 47 H -0.38 0.33 0.33 -0.55 8.42 8.14 1shiA15 LYS 47 HA -0.11 0.05 0.40 -0.75 4.32 3.90 1shiA15 LYS 47 HB2 -0.17 0.05 0.14 -0.04 1.87 1.84 1shiA15 LYS 47 HB3 -0.10 -0.07 0.09 -0.04 1.79 1.67 1shiA15 LYS 47 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 1shiA15 LYS 47 HG3 -0.09 -0.01 -0.04 -0.04 1.46 1.29 1shiA15 LYS 47 HD2 -0.05 -0.07 -0.13 -0.04 1.69 1.39 1shiA15 LYS 47 HD3 -0.09 0.01 0.05 -0.04 1.68 1.60 1shiA15 LYS 47 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1shiA15 LYS 47 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1shiA15 LYS 48 H -0.08 0.08 0.08 -0.55 8.42 7.95 1shiA15 LYS 48 HA -0.06 0.00 0.21 -0.75 4.32 3.72 1shiA15 LYS 48 HB2 -0.11 0.21 -0.02 -0.04 1.87 1.90 1shiA15 LYS 48 HB3 -0.07 -0.02 0.04 -0.04 1.79 1.70 1shiA15 LYS 48 HG2 -0.06 -0.00 -0.03 -0.04 1.46 1.32 1shiA15 LYS 48 HG3 -0.09 -0.16 -0.34 -0.04 1.46 0.83 1shiA15 LYS 48 HD2 -0.08 0.02 -0.07 -0.04 1.69 1.52 1shiA15 LYS 48 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.49 1shiA15 LYS 48 HE2 -0.10 -0.03 -0.06 -0.04 2.99 2.77 1shiA15 LYS 48 HE3 -0.13 -0.08 -0.18 -0.04 2.99 2.56