============================================================================= 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 -4.380 -7.982 2.721 -99.200 -91.000 TRP6 30 1.020 -3.971 -5.803 3.630 -99.200 -91.000 TYR 36 0.840 8.738 -6.394 -6.144 -99.200 -91.000 TYR 37 0.840 7.571 -0.253 0.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shiA4 ALA 1 HA -0.07 -0.08 0.23 -0.75 4.34 3.67 1shiA4 ALA 1 HB3 -0.10 -0.02 -0.01 -0.04 1.41 1.24 1shiA4 ALA 2 H -0.09 0.05 0.11 -0.55 8.40 7.93 1shiA4 ALA 2 HA -0.10 0.12 0.91 -0.75 4.34 4.52 1shiA4 ALA 2 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 1shiA4 CYS 3 H -0.06 0.55 0.17 -0.55 8.50 8.61 1shiA4 CYS 3 HA -0.12 -0.01 0.38 -0.75 4.58 4.08 1shiA4 CYS 3 HB2 -0.50 0.16 -0.15 -0.04 2.97 2.44 1shiA4 CYS 3 HB3 -0.20 -0.06 -0.44 -0.04 2.97 2.23 1shiA4 LYS 4 H -0.02 0.13 0.04 -0.55 8.42 8.02 1shiA4 LYS 4 HA 0.01 -0.13 0.65 -0.75 4.32 4.10 1shiA4 LYS 4 HB2 0.02 -0.05 0.17 -0.04 1.87 1.97 1shiA4 LYS 4 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 1shiA4 LYS 4 HG2 0.02 -0.05 -0.16 -0.04 1.46 1.23 1shiA4 LYS 4 HG3 0.02 0.12 -0.20 -0.04 1.46 1.37 1shiA4 LYS 4 HD2 0.03 0.12 -0.16 -0.04 1.69 1.63 1shiA4 LYS 4 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.50 1shiA4 LYS 4 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1shiA4 LYS 4 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.90 1shiA4 CYS 5 H 0.02 0.07 0.14 -0.55 8.50 8.18 1shiA4 CYS 5 HA 0.03 0.29 0.81 -0.75 4.58 4.96 1shiA4 CYS 5 HB2 0.02 -0.03 0.08 -0.04 2.97 3.00 1shiA4 CYS 5 HB3 0.03 -0.11 0.03 -0.04 2.97 2.87 1shiA4 ASP 6 H 0.04 0.43 0.16 -0.55 8.40 8.48 1shiA4 ASP 6 HA 0.03 0.05 0.37 -0.75 4.63 4.33 1shiA4 ASP 6 HB2 0.04 0.05 0.21 -0.04 2.71 2.96 1shiA4 ASP 6 HB3 0.03 0.04 0.04 -0.04 2.70 2.76 1shiA4 ASP 7 H 0.02 0.02 -0.41 -0.55 8.40 7.49 1shiA4 ASP 7 HA 0.02 0.08 0.33 -0.75 4.63 4.30 1shiA4 ASP 7 HB2 0.01 -0.07 0.02 -0.04 2.71 2.63 1shiA4 ASP 7 HB3 0.01 0.04 -0.00 -0.04 2.70 2.71 1shiA4 GLU 8 H 0.02 0.18 -0.32 -0.55 8.60 7.93 1shiA4 GLU 8 HA 0.01 0.11 0.66 -0.75 4.29 4.32 1shiA4 GLU 8 HB2 0.01 -0.02 0.19 -0.04 2.09 2.23 1shiA4 GLU 8 HB3 0.01 0.01 0.09 -0.04 1.99 2.07 1shiA4 GLU 8 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 1shiA4 GLU 8 HG3 0.01 -0.12 0.07 -0.04 2.34 2.26 1shiA4 GLY 9 H 0.02 0.19 0.03 -0.55 8.43 8.11 1shiA4 GLY 9 HA2 0.02 -0.07 0.27 -0.51 4.01 3.72 1shiA4 GLY 9 HA3 0.02 0.13 0.37 -0.51 4.01 4.01 1shiA4 PRO 10 HA 0.01 0.12 0.40 -0.51 4.44 4.47 1shiA4 PRO 10 HB2 0.01 0.06 0.13 -0.04 2.28 2.44 1shiA4 PRO 10 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1shiA4 PRO 10 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1shiA4 PRO 10 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 1shiA4 PRO 10 HD2 0.01 0.17 0.13 -0.04 3.68 3.95 1shiA4 PRO 10 HD3 0.02 0.04 0.16 -0.04 3.65 3.83 1shiA4 ASP 11 H 0.01 0.63 -0.02 -0.55 8.40 8.47 1shiA4 ASP 11 HA 0.01 0.02 0.40 -0.75 4.63 4.30 1shiA4 ASP 11 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 1shiA4 ASP 11 HB3 0.01 -0.09 -0.03 -0.04 2.70 2.54 1shiA4 ILE 12 H 0.01 0.19 0.16 -0.55 8.25 8.06 1shiA4 ILE 12 HA 0.01 0.00 0.36 -0.75 4.18 3.80 1shiA4 ILE 12 HB 0.01 0.11 -0.22 -0.04 1.89 1.75 1shiA4 ILE 12 HG12 0.00 -0.02 -0.08 -0.04 1.49 1.34 1shiA4 ILE 12 HG13 0.00 -0.01 -0.05 -0.04 1.21 1.11 1shiA4 ILE 12 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1shiA4 ILE 12 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1shiA4 ARG 13 H 0.01 0.14 0.27 -0.55 8.46 8.32 1shiA4 ARG 13 HA 0.01 0.12 0.64 -0.75 4.34 4.35 1shiA4 ARG 13 HB2 0.01 -0.02 0.15 -0.04 1.90 2.00 1shiA4 ARG 13 HB3 0.01 -0.07 0.09 -0.04 1.80 1.79 1shiA4 ARG 13 HG2 0.01 0.02 0.01 -0.04 1.67 1.66 1shiA4 ARG 13 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 1shiA4 ARG 13 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 1shiA4 ARG 13 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.18 1shiA4 THR 14 H 0.01 0.04 -0.01 -0.55 8.28 7.77 1shiA4 THR 14 HA 0.01 0.19 0.72 -0.75 4.39 4.55 1shiA4 THR 14 HB 0.01 0.08 -0.03 -0.04 4.32 4.34 1shiA4 THR 14 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 1shiA4 ALA 15 H 0.01 0.23 0.23 -0.55 8.40 8.32 1shiA4 ALA 15 HA 0.01 0.14 0.47 -0.75 4.34 4.20 1shiA4 ALA 15 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1shiA4 PRO 16 HA 0.01 0.15 0.48 -0.51 4.44 4.56 1shiA4 PRO 16 HB2 0.01 0.09 0.10 -0.04 2.28 2.43 1shiA4 PRO 16 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 1shiA4 PRO 16 HG2 0.01 0.01 0.00 -0.04 2.03 2.01 1shiA4 PRO 16 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1shiA4 PRO 16 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 1shiA4 PRO 16 HD3 0.01 0.19 0.22 -0.04 3.65 4.02 1shiA4 LEU 17 H 0.01 0.03 -0.80 -0.55 8.37 7.06 1shiA4 LEU 17 HA 0.01 -0.12 0.10 -0.75 4.35 3.58 1shiA4 LEU 17 HB2 0.01 0.10 -0.33 -0.04 1.64 1.38 1shiA4 LEU 17 HB3 0.01 0.08 0.17 -0.04 1.64 1.85 1shiA4 LEU 17 HG -0.01 0.02 -0.08 -0.04 1.64 1.54 1shiA4 LEU 17 HD13 -0.02 0.00 -0.23 -0.04 0.93 0.64 1shiA4 LEU 17 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1shiA4 THR 18 H 0.02 -0.11 -0.02 -0.55 8.28 7.62 1shiA4 THR 18 HA 0.02 0.23 0.56 -0.75 4.39 4.45 1shiA4 THR 18 HB 0.01 0.06 0.16 -0.04 4.32 4.51 1shiA4 THR 18 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 1shiA4 GLY 19 H 0.04 0.09 -0.42 -0.55 8.43 7.59 1shiA4 GLY 19 HA2 0.16 0.00 1.02 -0.51 4.01 4.68 1shiA4 GLY 19 HA3 0.07 0.05 0.18 -0.51 4.01 3.79 1shiA4 THR 20 H 0.24 0.34 0.11 -0.55 8.28 8.42 1shiA4 THR 20 HA -0.05 0.07 0.96 -0.75 4.39 4.62 1shiA4 THR 20 HB -0.73 -0.07 -0.08 -0.04 4.32 3.40 1shiA4 THR 20 HG23 -0.09 0.04 0.09 -0.04 1.22 1.22 1shiA4 VAL 21 H -0.21 0.55 0.31 -0.55 8.24 8.33 1shiA4 VAL 21 HA -0.24 0.26 0.98 -0.75 4.13 4.37 1shiA4 VAL 21 HB -0.23 0.35 0.02 -0.04 2.12 2.22 1shiA4 VAL 21 HG13 -0.15 -0.08 -0.12 -0.04 0.97 0.57 1shiA4 VAL 21 HG23 -0.50 -0.02 -0.36 -0.04 0.95 0.03 1shiA4 ASP 22 H -0.22 0.15 0.14 -0.55 8.40 7.93 1shiA4 ASP 22 HA -0.24 0.20 0.87 -0.75 4.63 4.70 1shiA4 ASP 22 HB2 -0.49 -0.08 -0.15 -0.04 2.71 1.95 1shiA4 ASP 22 HB3 -0.24 0.11 0.01 -0.04 2.70 2.53 1shiA4 LEU 23 H -0.12 0.20 0.08 -0.55 8.37 7.99 1shiA4 LEU 23 HA -0.07 0.03 0.39 -0.75 4.35 3.95 1shiA4 LEU 23 HB2 -0.06 -0.01 0.21 -0.04 1.64 1.73 1shiA4 LEU 23 HB3 -0.04 0.03 0.12 -0.04 1.64 1.70 1shiA4 LEU 23 HG -0.04 0.00 0.07 -0.04 1.64 1.63 1shiA4 LEU 23 HD13 -0.03 0.02 0.06 -0.04 0.93 0.94 1shiA4 LEU 23 HD23 -0.06 -0.01 0.05 -0.04 0.89 0.83 1shiA4 GLY 24 H -0.07 0.06 0.19 -0.55 8.43 8.07 1shiA4 GLY 24 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1shiA4 GLY 24 HA3 -0.03 0.17 0.84 -0.51 4.01 4.48 1shiA4 SER 25 H -0.08 0.33 -0.11 -0.55 8.46 8.06 1shiA4 SER 25 HA -0.05 -0.06 0.31 -0.75 4.49 3.94 1shiA4 SER 25 HB2 0.02 0.05 -0.55 -0.04 3.95 3.42 1shiA4 SER 25 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 1shiA4 CYS 26 H 0.02 0.08 0.07 -0.55 8.50 8.13 1shiA4 CYS 26 HA -0.04 0.01 0.37 -0.75 4.58 4.17 1shiA4 CYS 26 HB2 0.11 0.06 0.04 -0.04 2.97 3.14 1shiA4 CYS 26 HB3 0.23 0.03 -0.32 -0.04 2.97 2.87 1shiA4 ASN 27 H -0.12 0.07 0.08 -0.55 8.53 8.01 1shiA4 ASN 27 HA 0.06 0.18 0.70 -0.75 4.76 4.94 1shiA4 ASN 27 HB2 -0.16 0.02 0.03 -0.04 2.88 2.72 1shiA4 ASN 27 HB3 0.11 -0.06 0.11 -0.04 2.79 2.91 1shiA4 ASN 27 HD21 -0.16 0.00 -0.03 -0.04 7.03 6.80 1shiA4 ASN 27 HD22 -0.10 0.02 -0.06 -0.04 7.74 7.56 1shiA4 ALA 28 H 0.14 0.11 0.11 -0.55 8.40 8.21 1shiA4 ALA 28 HA 0.11 -0.00 0.39 -0.75 4.34 4.08 1shiA4 ALA 28 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 1shiA4 GLY 29 H 0.05 0.11 0.21 -0.55 8.43 8.25 1shiA4 GLY 29 HA2 -0.11 -0.02 0.34 -0.51 4.01 3.71 1shiA4 GLY 29 HA3 -0.18 0.14 0.58 -0.51 4.01 4.04 1shiA4 TRP 30 H 0.18 0.31 -0.02 -0.55 7.97 7.89 1shiA4 TRP 30 HA -0.01 0.06 0.87 -0.75 4.62 4.79 1shiA4 TRP 30 HB2 -0.00 0.18 0.04 -0.04 3.23 3.41 1shiA4 TRP 30 HB3 -0.01 -0.11 -0.12 -0.04 3.23 2.95 1shiA4 TRP 30 HD1 -0.01 0.11 -0.70 -0.04 7.22 6.58 1shiA4 TRP 30 HE1 -0.01 0.02 -0.11 -0.04 10.20 10.05 1shiA4 TRP 30 HE3 -0.02 -0.13 -0.38 -0.04 7.59 7.02 1shiA4 TRP 30 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.36 1shiA4 TRP 30 HZ3 -0.03 -0.09 -0.02 -0.04 7.13 6.95 1shiA4 TRP 30 HH2 -0.02 0.06 -0.04 -0.04 7.19 7.14 1shiA4 GLU 31 H 0.13 0.57 0.15 -0.55 8.60 8.90 1shiA4 GLU 31 HA 0.09 0.14 0.95 -0.75 4.29 4.73 1shiA4 GLU 31 HB2 0.03 0.10 0.07 -0.04 2.09 2.25 1shiA4 GLU 31 HB3 0.04 0.07 0.01 -0.04 1.99 2.07 1shiA4 GLU 31 HG2 0.03 0.04 -0.09 -0.04 2.34 2.28 1shiA4 GLU 31 HG3 -0.00 -0.08 -0.20 -0.04 2.34 2.02 1shiA4 LYS 32 H 0.08 0.15 0.14 -0.55 8.42 8.24 1shiA4 LYS 32 HA 0.08 -0.09 0.39 -0.75 4.32 3.95 1shiA4 LYS 32 HB2 0.07 0.00 0.18 -0.04 1.87 2.08 1shiA4 LYS 32 HB3 0.06 0.05 0.03 -0.04 1.79 1.89 1shiA4 LYS 32 HG2 0.07 0.19 0.08 -0.04 1.46 1.76 1shiA4 LYS 32 HG3 0.07 -0.11 0.11 -0.04 1.46 1.49 1shiA4 LYS 32 HD2 0.10 -0.03 0.09 -0.04 1.69 1.81 1shiA4 LYS 32 HD3 0.07 -0.02 0.07 -0.04 1.68 1.76 1shiA4 LYS 32 HE2 0.06 0.01 0.02 -0.04 2.99 3.03 1shiA4 LYS 32 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 1shiA4 CYS 33 H 0.07 0.25 0.46 -0.55 8.50 8.73 1shiA4 CYS 33 HA 0.05 0.19 0.91 -0.75 4.58 4.98 1shiA4 CYS 33 HB2 0.08 -0.03 -0.33 -0.04 2.97 2.65 1shiA4 CYS 33 HB3 0.05 0.06 -0.14 -0.04 2.97 2.91 1shiA4 ALA 34 H 0.06 0.06 0.30 -0.55 8.40 8.28 1shiA4 ALA 34 HA 0.06 0.17 0.80 -0.75 4.34 4.62 1shiA4 ALA 34 HB3 0.08 0.01 -0.08 -0.04 1.41 1.39 1shiA4 SER 35 H 0.07 0.20 0.03 -0.55 8.46 8.21 1shiA4 SER 35 HA 0.09 0.08 0.58 -0.75 4.49 4.50 1shiA4 SER 35 HB2 0.06 -0.02 0.17 -0.04 3.95 4.12 1shiA4 SER 35 HB3 0.07 0.07 0.25 -0.04 3.93 4.28 1shiA4 TYR 36 H 0.16 0.34 -0.11 -0.55 8.29 8.12 1shiA4 TYR 36 HA 0.04 -0.10 0.38 -0.75 4.56 4.13 1shiA4 TYR 36 HB2 0.01 -0.10 -0.40 -0.04 3.06 2.52 1shiA4 TYR 36 HB3 0.00 0.17 0.40 -0.04 2.98 3.51 1shiA4 TYR 36 HD2 -0.00 0.03 0.03 -0.04 7.15 7.17 1shiA4 TYR 36 HE2 -0.00 -0.04 0.01 -0.04 6.85 6.78 1shiA4 TYR 37 H -0.01 -0.22 0.12 -0.55 8.29 7.63 1shiA4 TYR 37 HA -0.04 0.03 0.22 -0.75 4.56 4.02 1shiA4 TYR 37 HB2 -0.09 -0.06 -0.20 -0.04 3.06 2.67 1shiA4 TYR 37 HB3 -0.19 0.02 -0.40 -0.04 2.98 2.37 1shiA4 TYR 37 HD2 -0.07 -0.08 -0.16 -0.04 7.15 6.80 1shiA4 TYR 37 HE2 -0.03 0.00 -0.10 -0.04 6.85 6.68 1shiA4 THR 38 H -0.23 -0.01 -0.16 -0.55 8.28 7.33 1shiA4 THR 38 HA -0.35 0.32 0.82 -0.75 4.39 4.41 1shiA4 THR 38 HB -0.96 0.07 -0.02 -0.04 4.32 3.37 1shiA4 THR 38 HG23 -0.08 0.00 0.05 -0.04 1.22 1.15 1shiA4 ILE 39 H -0.10 0.08 0.15 -0.55 8.25 7.83 1shiA4 ILE 39 HA 0.28 0.31 0.89 -0.75 4.18 4.90 1shiA4 ILE 39 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 1shiA4 ILE 39 HG12 0.02 -0.05 -0.26 -0.04 1.49 1.15 1shiA4 ILE 39 HG13 0.02 -0.00 -0.02 -0.04 1.21 1.17 1shiA4 ILE 39 HG23 0.07 0.01 0.08 -0.04 0.93 1.05 1shiA4 ILE 39 HD13 0.14 0.06 -0.00 -0.04 0.88 1.05 1shiA4 ILE 40 H -0.07 -0.13 0.08 -0.55 8.25 7.58 1shiA4 ILE 40 HA 0.00 0.26 0.79 -0.75 4.18 4.48 1shiA4 ILE 40 HB -0.01 -0.06 0.00 -0.04 1.89 1.78 1shiA4 ILE 40 HG12 0.01 -0.03 -0.52 -0.04 1.49 0.91 1shiA4 ILE 40 HG13 0.00 -0.01 -0.06 -0.04 1.21 1.11 1shiA4 ILE 40 HG23 -0.01 0.01 0.07 -0.04 0.93 0.96 1shiA4 ILE 40 HD13 0.01 0.02 0.07 -0.04 0.88 0.94 1shiA4 ALA 41 H -0.15 0.00 -0.03 -0.55 8.40 7.67 1shiA4 ALA 41 HA -0.08 0.17 0.61 -0.75 4.34 4.29 1shiA4 ALA 41 HB3 0.09 0.02 -0.13 -0.04 1.41 1.35 1shiA4 ASP 42 H -0.10 0.23 0.06 -0.55 8.40 8.04 1shiA4 ASP 42 HA -0.14 -0.04 0.91 -0.75 4.63 4.60 1shiA4 ASP 42 HB2 -0.11 0.17 -0.23 -0.04 2.71 2.49 1shiA4 ASP 42 HB3 -0.08 -0.05 -0.12 -0.04 2.70 2.42 1shiA4 CYS 43 H 0.03 -0.02 0.10 -0.55 8.50 8.06 1shiA4 CYS 43 HA -0.15 0.27 0.67 -0.75 4.58 4.63 1shiA4 CYS 43 HB2 -0.04 -0.01 -0.07 -0.04 2.97 2.81 1shiA4 CYS 43 HB3 0.07 -0.10 0.11 -0.04 2.97 3.01 1shiA4 CYS 44 H -0.06 0.56 0.09 -0.55 8.50 8.54 1shiA4 CYS 44 HA 0.09 -0.18 0.84 -0.75 4.58 4.57 1shiA4 CYS 44 HB2 0.10 0.15 -0.09 -0.04 2.97 3.09 1shiA4 CYS 44 HB3 0.24 -0.06 -0.28 -0.04 2.97 2.82 1shiA4 ARG 45 H 0.25 0.34 0.02 -0.55 8.46 8.52 1shiA4 ARG 45 HA 0.25 0.06 1.00 -0.75 4.34 4.89 1shiA4 ARG 45 HB2 0.08 -0.11 -0.17 -0.04 1.90 1.66 1shiA4 ARG 45 HB3 0.06 -0.00 0.08 -0.04 1.80 1.90 1shiA4 ARG 45 HG2 0.02 0.14 0.05 -0.04 1.67 1.84 1shiA4 ARG 45 HG3 0.04 -0.08 0.00 -0.04 1.67 1.59 1shiA4 ARG 45 HD2 -0.01 -0.05 -0.10 -0.04 3.22 3.02 1shiA4 ARG 45 HD3 -0.03 0.11 0.06 -0.04 3.22 3.31 1shiA4 LYS 46 H 0.18 0.10 0.09 -0.55 8.42 8.24 1shiA4 LYS 46 HA -1.92 0.03 0.50 -0.75 4.32 2.18 1shiA4 LYS 46 HB2 -1.22 -0.06 0.15 -0.04 1.87 0.69 1shiA4 LYS 46 HB3 -0.54 0.04 0.21 -0.04 1.79 1.47 1shiA4 LYS 46 HG2 -1.04 0.11 0.01 -0.04 1.46 0.51 1shiA4 LYS 46 HG3 -2.24 -0.05 0.03 -0.04 1.46 -0.84 1shiA4 LYS 46 HD2 -0.22 -0.03 0.01 -0.04 1.69 1.40 1shiA4 LYS 46 HD3 -0.31 0.01 0.03 -0.04 1.68 1.36 1shiA4 LYS 46 HE2 -0.32 0.02 -0.04 -0.04 2.99 2.62 1shiA4 LYS 46 HE3 -0.26 -0.02 -0.01 -0.04 2.99 2.67 1shiA4 LYS 47 H -0.36 -0.04 0.42 -0.55 8.42 7.88 1shiA4 LYS 47 HA -0.13 -0.16 0.32 -0.75 4.32 3.60 1shiA4 LYS 47 HB2 -0.23 0.23 -0.17 -0.04 1.87 1.66 1shiA4 LYS 47 HB3 -0.13 -0.11 0.12 -0.04 1.79 1.62 1shiA4 LYS 47 HG2 -0.30 0.18 0.06 -0.04 1.46 1.36 1shiA4 LYS 47 HG3 -0.26 0.00 -0.04 -0.04 1.46 1.11 1shiA4 LYS 47 HD2 -0.12 -0.03 0.03 -0.04 1.69 1.54 1shiA4 LYS 47 HD3 -0.10 0.01 0.04 -0.04 1.68 1.58 1shiA4 LYS 47 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.89 1shiA4 LYS 47 HE3 -0.11 -0.10 -0.05 -0.04 2.99 2.69 1shiA4 LYS 48 H -0.07 -0.01 0.06 -0.55 8.42 7.84 1shiA4 LYS 48 HA -0.04 0.23 0.52 -0.75 4.32 4.28 1shiA4 LYS 48 HB2 -0.02 0.02 0.06 -0.04 1.87 1.90 1shiA4 LYS 48 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 1shiA4 LYS 48 HG2 -0.04 -0.06 0.11 -0.04 1.46 1.43 1shiA4 LYS 48 HG3 -0.03 0.03 0.06 -0.04 1.46 1.48 1shiA4 LYS 48 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1shiA4 LYS 48 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1shiA4 LYS 48 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1shiA4 LYS 48 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91