============================================================================= 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 -4.829 -7.976 3.185 -99.200 -91.000 TRP6 30 1.020 -4.817 -5.890 4.364 -99.200 -91.000 TYR 36 0.840 9.799 -4.824 -6.878 -99.200 -91.000 TYR 37 0.840 6.378 -0.130 -0.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shiA2 ALA 1 HA -0.02 -0.06 0.23 -0.75 4.34 3.73 1shiA2 ALA 1 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 1shiA2 ALA 2 H -0.03 0.05 0.11 -0.55 8.40 7.99 1shiA2 ALA 2 HA -0.06 0.15 0.48 -0.75 4.34 4.16 1shiA2 ALA 2 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1shiA2 CYS 3 H -0.08 0.41 0.26 -0.55 8.50 8.54 1shiA2 CYS 3 HA -0.08 -0.04 0.40 -0.75 4.58 4.11 1shiA2 CYS 3 HB2 -0.57 -0.07 0.04 -0.04 2.97 2.33 1shiA2 CYS 3 HB3 -0.29 0.36 -0.06 -0.04 2.97 2.94 1shiA2 LYS 4 H -0.06 0.13 0.08 -0.55 8.42 8.01 1shiA2 LYS 4 HA -0.04 -0.12 0.42 -0.75 4.32 3.83 1shiA2 LYS 4 HB2 -0.01 0.04 0.07 -0.04 1.87 1.94 1shiA2 LYS 4 HB3 -0.01 0.08 0.08 -0.04 1.79 1.90 1shiA2 LYS 4 HG2 -0.00 0.04 0.04 -0.04 1.46 1.49 1shiA2 LYS 4 HG3 -0.01 -0.13 0.02 -0.04 1.46 1.30 1shiA2 LYS 4 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1shiA2 LYS 4 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1shiA2 LYS 4 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1shiA2 LYS 4 HE3 0.01 0.03 -0.08 -0.04 2.99 2.90 1shiA2 CYS 5 H -0.02 0.13 0.12 -0.55 8.50 8.19 1shiA2 CYS 5 HA -0.04 0.20 0.65 -0.75 4.58 4.64 1shiA2 CYS 5 HB2 -0.01 -0.08 -0.17 -0.04 2.97 2.68 1shiA2 CYS 5 HB3 -0.00 0.11 -0.04 -0.04 2.97 2.99 1shiA2 ASP 6 H 0.02 0.42 0.16 -0.55 8.40 8.44 1shiA2 ASP 6 HA 0.03 0.03 0.36 -0.75 4.63 4.29 1shiA2 ASP 6 HB2 0.03 -0.05 0.27 -0.04 2.71 2.93 1shiA2 ASP 6 HB3 0.02 0.04 0.06 -0.04 2.70 2.79 1shiA2 ASP 7 H 0.01 0.04 -0.65 -0.55 8.40 7.25 1shiA2 ASP 7 HA 0.01 0.16 0.70 -0.75 4.63 4.74 1shiA2 ASP 7 HB2 0.01 0.01 0.05 -0.04 2.71 2.73 1shiA2 ASP 7 HB3 0.01 0.07 -0.17 -0.04 2.70 2.57 1shiA2 GLU 8 H 0.00 0.26 0.04 -0.55 8.60 8.36 1shiA2 GLU 8 HA 0.00 0.07 0.45 -0.75 4.29 4.07 1shiA2 GLU 8 HB2 0.00 0.09 0.05 -0.04 2.09 2.19 1shiA2 GLU 8 HB3 0.00 -0.06 0.06 -0.04 1.99 1.95 1shiA2 GLU 8 HG2 -0.00 0.04 0.09 -0.04 2.34 2.43 1shiA2 GLU 8 HG3 -0.00 0.17 0.13 -0.04 2.34 2.60 1shiA2 GLY 9 H 0.00 0.17 -0.07 -0.55 8.43 7.99 1shiA2 GLY 9 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 1shiA2 GLY 9 HA3 0.00 0.10 0.61 -0.51 4.01 4.21 1shiA2 PRO 10 HA 0.00 0.13 0.54 -0.51 4.44 4.59 1shiA2 PRO 10 HB2 0.00 0.13 0.09 -0.04 2.28 2.46 1shiA2 PRO 10 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1shiA2 PRO 10 HG2 0.00 -0.07 0.15 -0.04 2.03 2.08 1shiA2 PRO 10 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 1shiA2 PRO 10 HD2 0.00 0.11 0.17 -0.04 3.68 3.91 1shiA2 PRO 10 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 1shiA2 ASP 11 H 0.00 0.04 0.06 -0.55 8.40 7.95 1shiA2 ASP 11 HA 0.00 -0.05 0.27 -0.75 4.63 4.10 1shiA2 ASP 11 HB2 0.00 0.43 -0.17 -0.04 2.71 2.93 1shiA2 ASP 11 HB3 0.00 -0.27 -0.10 -0.04 2.70 2.29 1shiA2 ILE 12 H 0.00 -0.16 0.06 -0.55 8.25 7.60 1shiA2 ILE 12 HA 0.00 0.27 0.73 -0.75 4.18 4.43 1shiA2 ILE 12 HB 0.00 0.01 -0.23 -0.04 1.89 1.62 1shiA2 ILE 12 HG12 0.00 0.07 0.06 -0.04 1.49 1.58 1shiA2 ILE 12 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.11 1shiA2 ILE 12 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.81 1shiA2 ILE 12 HD13 0.00 0.00 -0.20 -0.04 0.88 0.64 1shiA2 ARG 13 H 0.00 -0.12 0.11 -0.55 8.46 7.90 1shiA2 ARG 13 HA 0.00 0.21 0.69 -0.75 4.34 4.48 1shiA2 ARG 13 HB2 0.00 -0.00 0.10 -0.04 1.90 1.97 1shiA2 ARG 13 HB3 0.00 -0.18 0.17 -0.04 1.80 1.76 1shiA2 ARG 13 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 1shiA2 ARG 13 HG3 0.00 0.06 -0.04 -0.04 1.67 1.65 1shiA2 ARG 13 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1shiA2 ARG 13 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 1shiA2 THR 14 H 0.00 -0.05 -0.01 -0.55 8.28 7.68 1shiA2 THR 14 HA 0.00 0.28 0.79 -0.75 4.39 4.71 1shiA2 THR 14 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 1shiA2 THR 14 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1shiA2 ALA 15 H 0.00 0.24 0.17 -0.55 8.40 8.27 1shiA2 ALA 15 HA 0.00 0.14 0.46 -0.75 4.34 4.18 1shiA2 ALA 15 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 1shiA2 PRO 16 HA 0.00 0.14 0.45 -0.51 4.44 4.52 1shiA2 PRO 16 HB2 0.01 0.10 0.05 -0.04 2.28 2.40 1shiA2 PRO 16 HB3 0.00 0.03 0.07 -0.04 2.02 2.07 1shiA2 PRO 16 HG2 0.00 0.07 -0.07 -0.04 2.03 1.99 1shiA2 PRO 16 HG3 0.00 0.06 -0.00 -0.04 2.03 2.05 1shiA2 PRO 16 HD2 0.00 0.07 0.10 -0.04 3.68 3.81 1shiA2 PRO 16 HD3 0.00 0.13 0.09 -0.04 3.65 3.83 1shiA2 LEU 17 H -0.00 -0.00 -0.82 -0.55 8.37 7.00 1shiA2 LEU 17 HA -0.02 -0.08 0.11 -0.75 4.35 3.62 1shiA2 LEU 17 HB2 -0.00 0.05 -0.40 -0.04 1.64 1.25 1shiA2 LEU 17 HB3 -0.01 0.03 0.18 -0.04 1.64 1.81 1shiA2 LEU 17 HG -0.03 -0.13 -0.21 -0.04 1.64 1.23 1shiA2 LEU 17 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.82 1shiA2 LEU 17 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.76 1shiA2 THR 18 H -0.00 -0.02 -0.13 -0.55 8.28 7.58 1shiA2 THR 18 HA 0.03 0.20 0.50 -0.75 4.39 4.37 1shiA2 THR 18 HB 0.02 0.03 0.13 -0.04 4.32 4.46 1shiA2 THR 18 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 1shiA2 GLY 19 H -0.02 0.06 -0.62 -0.55 8.43 7.31 1shiA2 GLY 19 HA2 0.01 0.07 0.57 -0.51 4.01 4.15 1shiA2 GLY 19 HA3 -0.10 0.19 0.09 -0.51 4.01 3.68 1shiA2 THR 20 H 0.03 0.21 -0.51 -0.55 8.28 7.46 1shiA2 THR 20 HA -0.10 0.16 0.80 -0.75 4.39 4.49 1shiA2 THR 20 HB -0.35 0.26 0.23 -0.04 4.32 4.42 1shiA2 THR 20 HG23 -0.42 0.01 -0.09 -0.04 1.22 0.68 1shiA2 VAL 21 H -0.15 0.53 -0.15 -0.55 8.24 7.91 1shiA2 VAL 21 HA -0.11 -0.39 0.38 -0.75 4.13 3.26 1shiA2 VAL 21 HB -0.05 0.24 0.20 -0.04 2.12 2.47 1shiA2 VAL 21 HG13 0.05 -0.09 -0.09 -0.04 0.97 0.79 1shiA2 VAL 21 HG23 -0.04 -0.05 0.01 -0.04 0.95 0.83 1shiA2 ASP 22 H -0.07 -0.18 0.08 -0.55 8.40 7.68 1shiA2 ASP 22 HA -0.20 0.30 0.88 -0.75 4.63 4.86 1shiA2 ASP 22 HB2 -0.17 -0.16 0.02 -0.04 2.71 2.36 1shiA2 ASP 22 HB3 -0.13 0.02 -0.06 -0.04 2.70 2.50 1shiA2 LEU 23 H -0.07 0.22 -0.09 -0.55 8.37 7.88 1shiA2 LEU 23 HA -0.02 0.06 0.38 -0.75 4.35 4.01 1shiA2 LEU 23 HB2 -0.04 0.02 0.11 -0.04 1.64 1.69 1shiA2 LEU 23 HB3 -0.03 0.05 -0.04 -0.04 1.64 1.58 1shiA2 LEU 23 HG -0.02 0.02 0.05 -0.04 1.64 1.65 1shiA2 LEU 23 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 1shiA2 LEU 23 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 1shiA2 GLY 24 H -0.01 0.20 0.16 -0.55 8.43 8.24 1shiA2 GLY 24 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.88 1shiA2 GLY 24 HA3 -0.01 0.20 0.85 -0.51 4.01 4.54 1shiA2 SER 25 H -0.02 0.43 -0.30 -0.55 8.46 8.02 1shiA2 SER 25 HA 0.02 -0.12 0.31 -0.75 4.49 3.94 1shiA2 SER 25 HB2 0.02 0.08 0.34 -0.04 3.95 4.35 1shiA2 SER 25 HB3 0.01 -0.07 -0.42 -0.04 3.93 3.41 1shiA2 CYS 26 H 0.03 0.02 0.07 -0.55 8.50 8.07 1shiA2 CYS 26 HA 0.01 -0.04 0.31 -0.75 4.58 4.11 1shiA2 CYS 26 HB2 0.06 -0.02 0.10 -0.04 2.97 3.07 1shiA2 CYS 26 HB3 0.10 0.19 -0.11 -0.04 2.97 3.11 1shiA2 ASN 27 H 0.07 0.02 0.13 -0.55 8.53 8.21 1shiA2 ASN 27 HA 0.07 0.21 0.84 -0.75 4.76 5.12 1shiA2 ASN 27 HB2 0.02 -0.01 0.08 -0.04 2.88 2.93 1shiA2 ASN 27 HB3 0.17 0.08 0.03 -0.04 2.79 3.03 1shiA2 ASN 27 HD21 0.07 0.01 0.05 -0.04 7.03 7.12 1shiA2 ASN 27 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 1shiA2 ALA 28 H 0.10 0.12 0.14 -0.55 8.40 8.22 1shiA2 ALA 28 HA 0.08 0.05 0.48 -0.75 4.34 4.20 1shiA2 ALA 28 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1shiA2 GLY 29 H 0.03 0.18 0.22 -0.55 8.43 8.31 1shiA2 GLY 29 HA2 -0.14 0.01 0.37 -0.51 4.01 3.74 1shiA2 GLY 29 HA3 -0.16 0.19 0.81 -0.51 4.01 4.34 1shiA2 TRP 30 H 0.23 0.41 -0.15 -0.55 7.97 7.93 1shiA2 TRP 30 HA -0.01 0.13 0.84 -0.75 4.62 4.83 1shiA2 TRP 30 HB2 -0.00 -0.06 -0.06 -0.04 3.23 3.07 1shiA2 TRP 30 HB3 -0.01 -0.07 -0.24 -0.04 3.23 2.87 1shiA2 TRP 30 HD1 -0.00 0.07 -0.40 -0.04 7.22 6.85 1shiA2 TRP 30 HE1 -0.00 0.01 -0.10 -0.04 10.20 10.06 1shiA2 TRP 30 HE3 -0.02 0.02 -0.54 -0.04 7.59 7.01 1shiA2 TRP 30 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 1shiA2 TRP 30 HZ3 -0.02 -0.06 0.07 -0.04 7.13 7.08 1shiA2 TRP 30 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1shiA2 GLU 31 H 0.24 0.41 0.07 -0.55 8.60 8.78 1shiA2 GLU 31 HA 0.10 0.07 0.81 -0.75 4.29 4.52 1shiA2 GLU 31 HB2 0.04 0.02 -0.08 -0.04 2.09 2.04 1shiA2 GLU 31 HB3 0.05 0.02 0.11 -0.04 1.99 2.13 1shiA2 GLU 31 HG2 0.03 -0.05 0.00 -0.04 2.34 2.28 1shiA2 GLU 31 HG3 0.05 0.32 -0.17 -0.04 2.34 2.50 1shiA2 LYS 32 H 0.08 0.08 0.11 -0.55 8.42 8.14 1shiA2 LYS 32 HA 0.06 0.12 0.24 -0.75 4.32 4.00 1shiA2 LYS 32 HB2 0.07 -0.08 0.12 -0.04 1.87 1.94 1shiA2 LYS 32 HB3 0.06 -0.00 0.09 -0.04 1.79 1.89 1shiA2 LYS 32 HG2 0.06 -0.06 -0.22 -0.04 1.46 1.20 1shiA2 LYS 32 HG3 0.07 0.19 0.27 -0.04 1.46 1.95 1shiA2 LYS 32 HD2 0.10 -0.08 0.03 -0.04 1.69 1.70 1shiA2 LYS 32 HD3 0.08 0.01 0.02 -0.04 1.68 1.74 1shiA2 LYS 32 HE2 0.05 0.03 -0.09 -0.04 2.99 2.95 1shiA2 LYS 32 HE3 0.06 0.00 -0.29 -0.04 2.99 2.72 1shiA2 CYS 33 H 0.03 0.53 0.50 -0.55 8.50 9.02 1shiA2 CYS 33 HA 0.03 0.18 0.86 -0.75 4.58 4.90 1shiA2 CYS 33 HB2 0.02 -0.10 0.15 -0.04 2.97 2.99 1shiA2 CYS 33 HB3 0.03 0.09 -0.01 -0.04 2.97 3.04 1shiA2 ALA 34 H 0.05 0.20 0.17 -0.55 8.40 8.27 1shiA2 ALA 34 HA 0.05 0.10 0.84 -0.75 4.34 4.58 1shiA2 ALA 34 HB3 0.08 0.00 -0.13 -0.04 1.41 1.32 1shiA2 SER 35 H 0.07 0.15 0.01 -0.55 8.46 8.14 1shiA2 SER 35 HA 0.09 -0.04 0.32 -0.75 4.49 4.11 1shiA2 SER 35 HB2 0.07 -0.02 0.15 -0.04 3.95 4.11 1shiA2 SER 35 HB3 0.09 0.08 0.08 -0.04 3.93 4.14 1shiA2 TYR 36 H 0.18 0.01 0.32 -0.55 8.29 8.25 1shiA2 TYR 36 HA 0.04 -0.07 0.39 -0.75 4.56 4.17 1shiA2 TYR 36 HB2 0.02 -0.13 -0.17 -0.04 3.06 2.73 1shiA2 TYR 36 HB3 0.01 0.20 0.24 -0.04 2.98 3.39 1shiA2 TYR 36 HD2 0.00 -0.05 0.03 -0.04 7.15 7.09 1shiA2 TYR 36 HE2 -0.01 -0.06 -0.06 -0.04 6.85 6.68 1shiA2 TYR 37 H 0.13 -0.02 0.09 -0.55 8.29 7.95 1shiA2 TYR 37 HA -0.05 0.01 0.11 -0.75 4.56 3.88 1shiA2 TYR 37 HB2 -0.04 0.01 -0.25 -0.04 3.06 2.73 1shiA2 TYR 37 HB3 -0.11 -0.13 -0.42 -0.04 2.98 2.28 1shiA2 TYR 37 HD2 -0.06 -0.10 -0.13 -0.04 7.15 6.81 1shiA2 TYR 37 HE2 -0.05 0.03 -0.08 -0.04 6.85 6.72 1shiA2 THR 38 H -0.52 -0.13 -0.16 -0.55 8.28 6.93 1shiA2 THR 38 HA -0.60 0.28 0.69 -0.75 4.39 4.01 1shiA2 THR 38 HB -1.15 0.08 0.04 -0.04 4.32 3.24 1shiA2 THR 38 HG23 -0.29 -0.02 0.06 -0.04 1.22 0.93 1shiA2 ILE 39 H -0.32 0.05 0.14 -0.55 8.25 7.58 1shiA2 ILE 39 HA -0.52 0.33 0.88 -0.75 4.18 4.12 1shiA2 ILE 39 HB -0.10 -0.05 0.05 -0.04 1.89 1.75 1shiA2 ILE 39 HG12 -0.14 -0.03 -0.30 -0.04 1.49 0.97 1shiA2 ILE 39 HG13 -0.03 -0.01 -0.03 -0.04 1.21 1.11 1shiA2 ILE 39 HG23 0.07 0.01 0.07 -0.04 0.93 1.04 1shiA2 ILE 39 HD13 0.20 0.03 0.02 -0.04 0.88 1.09 1shiA2 ILE 40 H -0.23 -0.15 0.07 -0.55 8.25 7.39 1shiA2 ILE 40 HA 0.02 0.26 0.68 -0.75 4.18 4.38 1shiA2 ILE 40 HB -0.06 -0.06 -0.01 -0.04 1.89 1.72 1shiA2 ILE 40 HG12 -0.02 -0.00 -0.65 -0.04 1.49 0.78 1shiA2 ILE 40 HG13 -0.02 -0.01 -0.06 -0.04 1.21 1.08 1shiA2 ILE 40 HG23 -0.01 -0.00 0.13 -0.04 0.93 1.01 1shiA2 ILE 40 HD13 0.02 0.02 0.11 -0.04 0.88 1.00 1shiA2 ALA 41 H -0.19 0.08 -0.04 -0.55 8.40 7.70 1shiA2 ALA 41 HA 0.02 0.27 0.60 -0.75 4.34 4.49 1shiA2 ALA 41 HB3 0.12 -0.04 -0.05 -0.04 1.41 1.40 1shiA2 ASP 42 H 0.06 0.09 0.08 -0.55 8.40 8.08 1shiA2 ASP 42 HA 0.13 0.01 0.84 -0.75 4.63 4.85 1shiA2 ASP 42 HB2 0.07 -0.00 -0.09 -0.04 2.71 2.64 1shiA2 ASP 42 HB3 0.07 -0.03 0.13 -0.04 2.70 2.83 1shiA2 CYS 43 H 0.05 -0.04 0.00 -0.55 8.50 7.97 1shiA2 CYS 43 HA -0.20 0.06 -0.01 -0.75 4.58 3.68 1shiA2 CYS 43 HB2 -0.15 -0.05 -0.31 -0.04 2.97 2.41 1shiA2 CYS 43 HB3 -0.20 0.09 -0.05 -0.04 2.97 2.77 1shiA2 CYS 44 H -0.07 0.36 -0.24 -0.55 8.50 7.99 1shiA2 CYS 44 HA 0.10 0.25 0.38 -0.75 4.58 4.56 1shiA2 CYS 44 HB2 -0.02 -0.11 -0.06 -0.04 2.97 2.75 1shiA2 CYS 44 HB3 0.11 0.08 -0.06 -0.04 2.97 3.06 1shiA2 ARG 45 H 0.16 0.58 0.15 -0.55 8.46 8.79 1shiA2 ARG 45 HA 0.38 0.09 0.75 -0.75 4.34 4.81 1shiA2 ARG 45 HB2 0.08 0.13 0.15 -0.04 1.90 2.22 1shiA2 ARG 45 HB3 0.07 -0.02 0.10 -0.04 1.80 1.91 1shiA2 ARG 45 HG2 0.02 0.04 -0.25 -0.04 1.67 1.44 1shiA2 ARG 45 HG3 0.08 0.12 0.15 -0.04 1.67 1.99 1shiA2 ARG 45 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 1shiA2 ARG 45 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1shiA2 LYS 46 H 0.11 0.15 0.12 -0.55 8.42 8.24 1shiA2 LYS 46 HA -1.12 0.14 0.45 -0.75 4.32 3.04 1shiA2 LYS 46 HB2 -0.51 -0.05 0.17 -0.04 1.87 1.45 1shiA2 LYS 46 HB3 -0.45 0.01 0.02 -0.04 1.79 1.33 1shiA2 LYS 46 HG2 -1.71 0.17 0.03 -0.04 1.46 -0.09 1shiA2 LYS 46 HG3 -2.41 -0.04 0.02 -0.04 1.46 -1.02 1shiA2 LYS 46 HD2 -0.35 -0.04 0.00 -0.04 1.69 1.26 1shiA2 LYS 46 HD3 -0.40 0.01 -0.03 -0.04 1.68 1.22 1shiA2 LYS 46 HE2 -0.62 0.03 -0.01 -0.04 2.99 2.35 1shiA2 LYS 46 HE3 -0.20 -0.04 -0.01 -0.04 2.99 2.70 1shiA2 LYS 47 H -0.24 0.22 0.33 -0.55 8.42 8.18 1shiA2 LYS 47 HA -0.06 -0.05 0.32 -0.75 4.32 3.77 1shiA2 LYS 47 HB2 -0.12 0.03 0.04 -0.04 1.87 1.78 1shiA2 LYS 47 HB3 -0.07 -0.02 -0.00 -0.04 1.79 1.66 1shiA2 LYS 47 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 1shiA2 LYS 47 HG3 -0.00 -0.02 -0.33 -0.04 1.46 1.06 1shiA2 LYS 47 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 1shiA2 LYS 47 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.55 1shiA2 LYS 47 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1shiA2 LYS 47 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1shiA2 LYS 48 H -0.07 0.05 0.17 -0.55 8.42 8.03 1shiA2 LYS 48 HA -0.07 0.05 0.29 -0.75 4.32 3.84 1shiA2 LYS 48 HB2 -0.15 0.14 -0.56 -0.04 1.87 1.26 1shiA2 LYS 48 HB3 -0.09 -0.05 0.03 -0.04 1.79 1.64 1shiA2 LYS 48 HG2 -0.07 -0.06 0.04 -0.04 1.46 1.32 1shiA2 LYS 48 HG3 -0.07 -0.04 0.11 -0.04 1.46 1.42 1shiA2 LYS 48 HD2 -0.15 0.18 -0.04 -0.04 1.69 1.64 1shiA2 LYS 48 HD3 -0.11 -0.07 -0.01 -0.04 1.68 1.45 1shiA2 LYS 48 HE2 -0.09 -0.04 0.02 -0.04 2.99 2.84 1shiA2 LYS 48 HE3 -0.06 -0.06 0.03 -0.04 2.99 2.85