============================================================================= 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 -4.769 -7.684 2.867 -99.200 -91.000 TRP6 30 1.020 -4.439 -5.520 3.841 -99.200 -91.000 TYR 36 0.840 9.277 -4.744 -6.185 -99.200 -91.000 TYR 37 0.840 6.733 0.116 0.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shiA13 ALA 1 HA -0.01 -0.06 0.23 -0.75 4.34 3.75 1shiA13 ALA 1 HB3 0.03 -0.01 0.06 -0.04 1.41 1.44 1shiA13 ALA 2 H -0.02 0.07 0.11 -0.55 8.40 8.02 1shiA13 ALA 2 HA -0.04 0.09 0.43 -0.75 4.34 4.06 1shiA13 ALA 2 HB3 0.00 0.01 0.12 -0.04 1.41 1.49 1shiA13 CYS 3 H -0.09 0.34 0.01 -0.55 8.50 8.21 1shiA13 CYS 3 HA -0.07 0.05 0.61 -0.75 4.58 4.42 1shiA13 CYS 3 HB2 -0.67 -0.05 0.01 -0.04 2.97 2.21 1shiA13 CYS 3 HB3 -0.21 0.17 -0.21 -0.04 2.97 2.68 1shiA13 LYS 4 H -0.07 0.12 0.06 -0.55 8.42 7.98 1shiA13 LYS 4 HA -0.04 -0.05 0.47 -0.75 4.32 3.94 1shiA13 LYS 4 HB2 -0.01 0.03 0.08 -0.04 1.87 1.94 1shiA13 LYS 4 HB3 -0.01 0.08 0.12 -0.04 1.79 1.93 1shiA13 LYS 4 HG2 -0.00 0.06 0.05 -0.04 1.46 1.53 1shiA13 LYS 4 HG3 -0.01 -0.13 0.03 -0.04 1.46 1.31 1shiA13 LYS 4 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1shiA13 LYS 4 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1shiA13 LYS 4 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1shiA13 LYS 4 HE3 0.01 0.02 -0.17 -0.04 2.99 2.82 1shiA13 CYS 5 H -0.02 0.14 0.16 -0.55 8.50 8.22 1shiA13 CYS 5 HA -0.05 0.25 0.62 -0.75 4.58 4.64 1shiA13 CYS 5 HB2 -0.02 0.00 -0.27 -0.04 2.97 2.64 1shiA13 CYS 5 HB3 -0.00 -0.05 -0.11 -0.04 2.97 2.76 1shiA13 ASP 6 H 0.01 0.30 0.07 -0.55 8.40 8.23 1shiA13 ASP 6 HA 0.02 0.16 0.62 -0.75 4.63 4.68 1shiA13 ASP 6 HB2 0.03 -0.06 0.15 -0.04 2.71 2.79 1shiA13 ASP 6 HB3 0.02 0.07 0.15 -0.04 2.70 2.91 1shiA13 ASP 7 H 0.01 -0.06 -0.68 -0.55 8.40 7.12 1shiA13 ASP 7 HA 0.01 0.17 0.60 -0.75 4.63 4.65 1shiA13 ASP 7 HB2 0.01 0.05 -0.06 -0.04 2.71 2.67 1shiA13 ASP 7 HB3 0.01 -0.01 0.19 -0.04 2.70 2.84 1shiA13 GLU 8 H 0.00 0.23 -0.11 -0.55 8.60 8.18 1shiA13 GLU 8 HA 0.00 0.19 0.62 -0.75 4.29 4.35 1shiA13 GLU 8 HB2 -0.00 0.08 0.17 -0.04 2.09 2.31 1shiA13 GLU 8 HB3 0.00 -0.04 0.21 -0.04 1.99 2.12 1shiA13 GLU 8 HG2 0.00 0.18 -0.16 -0.04 2.34 2.31 1shiA13 GLU 8 HG3 -0.01 -0.13 0.03 -0.04 2.34 2.19 1shiA13 GLY 9 H 0.00 0.14 -0.87 -0.55 8.43 7.16 1shiA13 GLY 9 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 1shiA13 GLY 9 HA3 0.00 0.15 0.69 -0.51 4.01 4.34 1shiA13 PRO 10 HA 0.01 0.14 0.45 -0.51 4.44 4.53 1shiA13 PRO 10 HB2 0.00 0.03 0.24 -0.04 2.28 2.51 1shiA13 PRO 10 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1shiA13 PRO 10 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1shiA13 PRO 10 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 1shiA13 PRO 10 HD2 0.00 0.12 0.11 -0.04 3.68 3.87 1shiA13 PRO 10 HD3 0.00 0.10 0.16 -0.04 3.65 3.87 1shiA13 ASP 11 H 0.01 0.33 -0.76 -0.55 8.40 7.43 1shiA13 ASP 11 HA 0.00 0.10 0.63 -0.75 4.63 4.62 1shiA13 ASP 11 HB2 0.01 -0.12 0.28 -0.04 2.71 2.84 1shiA13 ASP 11 HB3 0.00 -0.02 0.08 -0.04 2.70 2.72 1shiA13 ILE 12 H 0.01 -0.09 0.21 -0.55 8.25 7.83 1shiA13 ILE 12 HA 0.01 0.10 0.39 -0.75 4.18 3.93 1shiA13 ILE 12 HB 0.01 0.25 -0.29 -0.04 1.89 1.82 1shiA13 ILE 12 HG12 0.01 0.02 0.10 -0.04 1.49 1.58 1shiA13 ILE 12 HG13 0.01 -0.01 -0.02 -0.04 1.21 1.15 1shiA13 ILE 12 HG23 0.01 -0.04 -0.12 -0.04 0.93 0.73 1shiA13 ILE 12 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.66 1shiA13 ARG 13 H 0.01 0.02 0.22 -0.55 8.46 8.15 1shiA13 ARG 13 HA 0.01 0.19 0.71 -0.75 4.34 4.49 1shiA13 ARG 13 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 1shiA13 ARG 13 HB3 0.01 0.03 0.08 -0.04 1.80 1.87 1shiA13 ARG 13 HG2 0.00 0.03 0.09 -0.04 1.67 1.76 1shiA13 ARG 13 HG3 0.00 -0.20 0.22 -0.04 1.67 1.65 1shiA13 ARG 13 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1shiA13 ARG 13 HD3 0.00 0.01 -0.11 -0.04 3.22 3.09 1shiA13 THR 14 H 0.01 -0.06 0.11 -0.55 8.28 7.79 1shiA13 THR 14 HA 0.01 0.20 0.66 -0.75 4.39 4.50 1shiA13 THR 14 HB 0.00 0.03 -0.05 -0.04 4.32 4.25 1shiA13 THR 14 HG23 0.00 0.06 -0.02 -0.04 1.22 1.22 1shiA13 ALA 15 H 0.01 0.30 0.15 -0.55 8.40 8.31 1shiA13 ALA 15 HA 0.00 0.17 0.59 -0.75 4.34 4.35 1shiA13 ALA 15 HB3 0.00 -0.03 -0.08 -0.04 1.41 1.26 1shiA13 PRO 16 HA 0.01 0.14 0.46 -0.51 4.44 4.53 1shiA13 PRO 16 HB2 0.01 0.09 0.05 -0.04 2.28 2.38 1shiA13 PRO 16 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1shiA13 PRO 16 HG2 0.00 0.03 -0.01 -0.04 2.03 2.02 1shiA13 PRO 16 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1shiA13 PRO 16 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 1shiA13 PRO 16 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1shiA13 LEU 17 H 0.00 -0.02 -0.75 -0.55 8.37 7.06 1shiA13 LEU 17 HA -0.00 -0.09 0.18 -0.75 4.35 3.68 1shiA13 LEU 17 HB2 0.01 0.13 -0.25 -0.04 1.64 1.49 1shiA13 LEU 17 HB3 0.00 0.01 0.07 -0.04 1.64 1.69 1shiA13 LEU 17 HG 0.00 0.08 -0.14 -0.04 1.64 1.55 1shiA13 LEU 17 HD13 0.00 0.02 -0.13 -0.04 0.93 0.78 1shiA13 LEU 17 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.62 1shiA13 THR 18 H 0.01 -0.01 -0.09 -0.55 8.28 7.64 1shiA13 THR 18 HA 0.04 0.23 0.58 -0.75 4.39 4.49 1shiA13 THR 18 HB 0.01 -0.00 0.01 -0.04 4.32 4.30 1shiA13 THR 18 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 1shiA13 GLY 19 H 0.01 -0.06 -0.64 -0.55 8.43 7.19 1shiA13 GLY 19 HA2 0.06 0.29 0.71 -0.51 4.01 4.56 1shiA13 GLY 19 HA3 -0.06 0.17 0.22 -0.51 4.01 3.82 1shiA13 THR 20 H -0.07 0.01 0.21 -0.55 8.28 7.87 1shiA13 THR 20 HA -0.13 0.08 0.68 -0.75 4.39 4.27 1shiA13 THR 20 HB -0.77 -0.13 -0.02 -0.04 4.32 3.37 1shiA13 THR 20 HG23 -0.61 0.00 -0.22 -0.04 1.22 0.35 1shiA13 VAL 21 H -0.14 0.37 -0.12 -0.55 8.24 7.80 1shiA13 VAL 21 HA -0.13 0.22 0.45 -0.75 4.13 3.93 1shiA13 VAL 21 HB -0.05 0.21 0.22 -0.04 2.12 2.46 1shiA13 VAL 21 HG13 0.01 -0.09 -0.09 -0.04 0.97 0.76 1shiA13 VAL 21 HG23 0.09 -0.03 0.06 -0.04 0.95 1.03 1shiA13 ASP 22 H -0.14 0.06 -0.03 -0.55 8.40 7.74 1shiA13 ASP 22 HA -0.19 0.24 0.81 -0.75 4.63 4.73 1shiA13 ASP 22 HB2 -0.31 0.00 -0.18 -0.04 2.71 2.18 1shiA13 ASP 22 HB3 -0.16 -0.09 -0.16 -0.04 2.70 2.25 1shiA13 LEU 23 H -0.09 0.26 -0.08 -0.55 8.37 7.91 1shiA13 LEU 23 HA -0.05 -0.04 0.28 -0.75 4.35 3.79 1shiA13 LEU 23 HB2 -0.05 0.01 0.15 -0.04 1.64 1.71 1shiA13 LEU 23 HB3 -0.03 0.03 0.06 -0.04 1.64 1.66 1shiA13 LEU 23 HG -0.03 0.02 0.02 -0.04 1.64 1.60 1shiA13 LEU 23 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.79 1shiA13 LEU 23 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.76 1shiA13 GLY 24 H -0.04 0.13 0.20 -0.55 8.43 8.17 1shiA13 GLY 24 HA2 -0.01 -0.05 0.39 -0.51 4.01 3.83 1shiA13 GLY 24 HA3 -0.03 0.16 0.82 -0.51 4.01 4.45 1shiA13 SER 25 H -0.06 0.30 -0.08 -0.55 8.46 8.08 1shiA13 SER 25 HA -0.02 -0.07 0.35 -0.75 4.49 4.00 1shiA13 SER 25 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 1shiA13 SER 25 HB3 0.01 0.17 0.42 -0.04 3.93 4.49 1shiA13 CYS 26 H -0.01 0.07 0.11 -0.55 8.50 8.12 1shiA13 CYS 26 HA -0.08 -0.02 0.29 -0.75 4.58 4.01 1shiA13 CYS 26 HB2 0.06 0.01 0.05 -0.04 2.97 3.04 1shiA13 CYS 26 HB3 0.13 0.14 0.01 -0.04 2.97 3.22 1shiA13 ASN 27 H 0.06 0.05 0.11 -0.55 8.53 8.21 1shiA13 ASN 27 HA 0.06 0.23 0.86 -0.75 4.76 5.15 1shiA13 ASN 27 HB2 -0.06 0.02 -0.05 -0.04 2.88 2.74 1shiA13 ASN 27 HB3 0.16 0.09 -0.04 -0.04 2.79 2.95 1shiA13 ASN 27 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 1shiA13 ASN 27 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1shiA13 ALA 28 H 0.10 0.14 0.12 -0.55 8.40 8.21 1shiA13 ALA 28 HA 0.09 0.00 0.43 -0.75 4.34 4.11 1shiA13 ALA 28 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 1shiA13 GLY 29 H 0.05 0.12 0.21 -0.55 8.43 8.26 1shiA13 GLY 29 HA2 -0.11 -0.02 0.32 -0.51 4.01 3.70 1shiA13 GLY 29 HA3 -0.12 0.19 0.70 -0.51 4.01 4.27 1shiA13 TRP 30 H 0.19 0.35 0.01 -0.55 7.97 7.97 1shiA13 TRP 30 HA -0.01 0.08 0.81 -0.75 4.62 4.75 1shiA13 TRP 30 HB2 -0.01 0.01 0.07 -0.04 3.23 3.26 1shiA13 TRP 30 HB3 -0.01 -0.09 -0.19 -0.04 3.23 2.90 1shiA13 TRP 30 HD1 -0.01 0.10 -0.52 -0.04 7.22 6.75 1shiA13 TRP 30 HE1 -0.01 0.01 -0.13 -0.04 10.20 10.04 1shiA13 TRP 30 HE3 -0.02 -0.12 -0.57 -0.04 7.59 6.83 1shiA13 TRP 30 HZ2 -0.01 0.00 -0.06 -0.04 7.44 7.33 1shiA13 TRP 30 HZ3 -0.03 0.09 -0.14 -0.04 7.13 7.02 1shiA13 TRP 30 HH2 -0.02 0.05 -0.05 -0.04 7.19 7.14 1shiA13 GLU 31 H 0.10 0.55 0.07 -0.55 8.60 8.78 1shiA13 GLU 31 HA 0.08 0.13 0.87 -0.75 4.29 4.61 1shiA13 GLU 31 HB2 0.03 0.08 -0.00 -0.04 2.09 2.16 1shiA13 GLU 31 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1shiA13 GLU 31 HG2 -0.02 -0.11 0.03 -0.04 2.34 2.20 1shiA13 GLU 31 HG3 0.05 0.01 0.27 -0.04 2.34 2.63 1shiA13 LYS 32 H 0.08 0.19 0.11 -0.55 8.42 8.25 1shiA13 LYS 32 HA 0.07 -0.05 0.45 -0.75 4.32 4.03 1shiA13 LYS 32 HB2 0.05 -0.00 0.16 -0.04 1.87 2.04 1shiA13 LYS 32 HB3 0.05 0.02 0.02 -0.04 1.79 1.83 1shiA13 LYS 32 HG2 0.04 0.06 -0.06 -0.04 1.46 1.46 1shiA13 LYS 32 HG3 0.03 -0.05 0.08 -0.04 1.46 1.48 1shiA13 LYS 32 HD2 0.04 -0.08 0.07 -0.04 1.69 1.68 1shiA13 LYS 32 HD3 0.05 0.02 0.02 -0.04 1.68 1.73 1shiA13 LYS 32 HE2 0.08 0.11 0.12 -0.04 2.99 3.26 1shiA13 LYS 32 HE3 0.04 0.15 0.08 -0.04 2.99 3.22 1shiA13 CYS 33 H 0.03 0.30 0.39 -0.55 8.50 8.67 1shiA13 CYS 33 HA 0.03 0.23 0.87 -0.75 4.58 4.95 1shiA13 CYS 33 HB2 0.01 -0.17 -0.00 -0.04 2.97 2.76 1shiA13 CYS 33 HB3 0.03 0.14 -0.03 -0.04 2.97 3.06 1shiA13 ALA 34 H 0.02 0.19 0.14 -0.55 8.40 8.20 1shiA13 ALA 34 HA 0.04 0.08 0.86 -0.75 4.34 4.56 1shiA13 ALA 34 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1shiA13 SER 35 H 0.06 0.13 0.08 -0.55 8.46 8.18 1shiA13 SER 35 HA 0.08 0.03 0.35 -0.75 4.49 4.19 1shiA13 SER 35 HB2 0.06 -0.00 0.14 -0.04 3.95 4.11 1shiA13 SER 35 HB3 0.10 -0.06 0.09 -0.04 3.93 4.02 1shiA13 TYR 36 H 0.18 -0.02 -0.20 -0.55 8.29 7.70 1shiA13 TYR 36 HA 0.06 0.26 0.84 -0.75 4.56 4.96 1shiA13 TYR 36 HB2 0.03 -0.05 -0.11 -0.04 3.06 2.89 1shiA13 TYR 36 HB3 0.04 0.01 0.04 -0.04 2.98 3.03 1shiA13 TYR 36 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 1shiA13 TYR 36 HE2 -0.00 -0.01 0.03 -0.04 6.85 6.82 1shiA13 TYR 37 H -0.19 0.26 -0.08 -0.55 8.29 7.72 1shiA13 TYR 37 HA -0.03 0.00 0.26 -0.75 4.56 4.04 1shiA13 TYR 37 HB2 -0.10 0.24 -0.05 -0.04 3.06 3.11 1shiA13 TYR 37 HB3 -0.25 -0.02 -0.36 -0.04 2.98 2.31 1shiA13 TYR 37 HD2 -0.08 -0.03 -0.21 -0.04 7.15 6.79 1shiA13 TYR 37 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.67 1shiA13 THR 38 H -0.38 0.20 -0.22 -0.55 8.28 7.34 1shiA13 THR 38 HA -0.44 0.20 0.66 -0.75 4.39 4.04 1shiA13 THR 38 HB -0.26 -0.30 0.05 -0.04 4.32 3.78 1shiA13 THR 38 HG23 -0.34 0.03 0.06 -0.04 1.22 0.93 1shiA13 ILE 39 H -0.13 0.12 0.14 -0.55 8.25 7.83 1shiA13 ILE 39 HA 0.10 0.09 0.36 -0.75 4.18 3.98 1shiA13 ILE 39 HB -0.03 -0.11 0.17 -0.04 1.89 1.87 1shiA13 ILE 39 HG12 0.01 0.05 0.07 -0.04 1.49 1.58 1shiA13 ILE 39 HG13 -0.04 -0.04 0.13 -0.04 1.21 1.22 1shiA13 ILE 39 HG23 0.03 0.02 -0.07 -0.04 0.93 0.86 1shiA13 ILE 39 HD13 -0.02 0.01 0.04 -0.04 0.88 0.87 1shiA13 ILE 40 H -0.07 -0.11 -0.09 -0.55 8.25 7.43 1shiA13 ILE 40 HA 0.07 0.29 0.88 -0.75 4.18 4.66 1shiA13 ILE 40 HB 0.03 0.04 -0.05 -0.04 1.89 1.86 1shiA13 ILE 40 HG12 0.02 0.07 0.14 -0.04 1.49 1.67 1shiA13 ILE 40 HG13 0.01 -0.00 -0.01 -0.04 1.21 1.17 1shiA13 ILE 40 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1shiA13 ILE 40 HD13 -0.03 -0.03 -0.28 -0.04 0.88 0.50 1shiA13 ALA 41 H -0.15 -0.23 -0.14 -0.55 8.40 7.33 1shiA13 ALA 41 HA -0.07 0.09 0.43 -0.75 4.34 4.04 1shiA13 ALA 41 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 1shiA13 ASP 42 H -0.00 0.07 0.04 -0.55 8.40 7.96 1shiA13 ASP 42 HA -0.06 0.19 0.52 -0.75 4.63 4.53 1shiA13 ASP 42 HB2 -0.05 -0.10 0.05 -0.04 2.71 2.57 1shiA13 ASP 42 HB3 -0.09 0.18 -0.13 -0.04 2.70 2.62 1shiA13 CYS 43 H -0.06 0.28 0.00 -0.55 8.50 8.17 1shiA13 CYS 43 HA -0.23 0.14 0.50 -0.75 4.58 4.24 1shiA13 CYS 43 HB2 -0.22 0.02 0.04 -0.04 2.97 2.78 1shiA13 CYS 43 HB3 -0.24 0.05 -0.08 -0.04 2.97 2.66 1shiA13 CYS 44 H -0.12 0.51 0.17 -0.55 8.50 8.52 1shiA13 CYS 44 HA 0.07 -0.01 0.91 -0.75 4.58 4.79 1shiA13 CYS 44 HB2 0.00 0.10 -0.08 -0.04 2.97 2.95 1shiA13 CYS 44 HB3 0.24 -0.05 -0.26 -0.04 2.97 2.86 1shiA13 ARG 45 H 0.19 0.42 -0.09 -0.55 8.46 8.43 1shiA13 ARG 45 HA 0.24 0.47 1.07 -0.75 4.34 5.36 1shiA13 ARG 45 HB2 0.06 -0.18 -0.06 -0.04 1.90 1.68 1shiA13 ARG 45 HB3 0.05 -0.02 0.11 -0.04 1.80 1.91 1shiA13 ARG 45 HG2 0.04 0.13 0.05 -0.04 1.67 1.85 1shiA13 ARG 45 HG3 0.03 -0.18 -0.01 -0.04 1.67 1.47 1shiA13 ARG 45 HD2 -0.01 0.15 -0.11 -0.04 3.22 3.21 1shiA13 ARG 45 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 1shiA13 LYS 46 H 0.25 0.22 0.01 -0.55 8.42 8.34 1shiA13 LYS 46 HA -1.37 0.01 0.48 -0.75 4.32 2.68 1shiA13 LYS 46 HB2 -1.15 -0.02 0.14 -0.04 1.87 0.80 1shiA13 LYS 46 HB3 -0.55 0.03 0.20 -0.04 1.79 1.43 1shiA13 LYS 46 HG2 -1.07 0.08 0.03 -0.04 1.46 0.47 1shiA13 LYS 46 HG3 -3.26 -0.05 0.02 -0.04 1.46 -1.86 1shiA13 LYS 46 HD2 -0.32 -0.03 0.00 -0.04 1.69 1.31 1shiA13 LYS 46 HD3 -0.37 0.00 0.02 -0.04 1.68 1.30 1shiA13 LYS 46 HE2 -0.30 -0.01 -0.01 -0.04 2.99 2.63 1shiA13 LYS 46 HE3 -0.34 0.00 -0.00 -0.04 2.99 2.61 1shiA13 LYS 47 H -0.27 -0.15 0.35 -0.55 8.42 7.80 1shiA13 LYS 47 HA -0.11 -0.14 0.35 -0.75 4.32 3.67 1shiA13 LYS 47 HB2 -0.18 0.27 -0.06 -0.04 1.87 1.86 1shiA13 LYS 47 HB3 -0.12 -0.15 0.12 -0.04 1.79 1.60 1shiA13 LYS 47 HG2 -0.33 0.13 -0.05 -0.04 1.46 1.17 1shiA13 LYS 47 HG3 -0.27 0.02 -0.15 -0.04 1.46 1.03 1shiA13 LYS 47 HD2 -0.11 -0.02 0.02 -0.04 1.69 1.54 1shiA13 LYS 47 HD3 -0.13 -0.09 -0.01 -0.04 1.68 1.42 1shiA13 LYS 47 HE2 -0.15 -0.03 0.03 -0.04 2.99 2.80 1shiA13 LYS 47 HE3 -0.15 0.04 -0.01 -0.04 2.99 2.83 1shiA13 LYS 48 H -0.06 -0.02 0.06 -0.55 8.42 7.85 1shiA13 LYS 48 HA -0.03 0.23 0.49 -0.75 4.32 4.26 1shiA13 LYS 48 HB2 -0.02 0.03 0.07 -0.04 1.87 1.90 1shiA13 LYS 48 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.75 1shiA13 LYS 48 HG2 -0.04 -0.05 0.12 -0.04 1.46 1.45 1shiA13 LYS 48 HG3 -0.03 0.02 0.05 -0.04 1.46 1.47 1shiA13 LYS 48 HD2 -0.02 0.02 0.02 -0.04 1.69 1.68 1shiA13 LYS 48 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1shiA13 LYS 48 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1shiA13 LYS 48 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95