============================================================================= 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 14.039 -3.585 1.657 -99.200 -91.000 TRP6 30 1.020 12.207 -3.681 0.222 -99.200 -91.000 TYR 36 0.840 7.148 13.650 3.879 -99.200 -91.000 TYR 37 0.840 4.810 7.933 -1.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2sh1A6 ALA 1 HA -0.02 -0.10 0.19 -0.75 4.34 3.65 2sh1A6 ALA 1 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 2sh1A6 ALA 2 H -0.02 0.09 -0.05 -0.55 8.40 7.88 2sh1A6 ALA 2 HA -0.02 0.31 0.22 -0.75 4.34 4.09 2sh1A6 ALA 2 HB3 0.01 -0.03 -0.18 -0.04 1.41 1.17 2sh1A6 CYS 3 H -0.10 0.92 0.13 -0.55 8.50 8.91 2sh1A6 CYS 3 HA -0.03 0.04 0.54 -0.75 4.58 4.37 2sh1A6 CYS 3 HB2 -0.36 -0.05 -0.02 -0.04 2.97 2.51 2sh1A6 CYS 3 HB3 -0.47 0.11 -0.02 -0.04 2.97 2.54 2sh1A6 LYS 4 H 0.07 0.12 0.07 -0.55 8.42 8.13 2sh1A6 LYS 4 HA 0.03 0.21 0.44 -0.75 4.32 4.24 2sh1A6 LYS 4 HB2 0.05 -0.01 0.06 -0.04 1.87 1.93 2sh1A6 LYS 4 HB3 0.07 -0.01 0.12 -0.04 1.79 1.93 2sh1A6 LYS 4 HG2 0.03 0.06 -0.17 -0.04 1.46 1.35 2sh1A6 LYS 4 HG3 0.03 -0.05 -0.16 -0.04 1.46 1.24 2sh1A6 LYS 4 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 2sh1A6 LYS 4 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 2sh1A6 LYS 4 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 2sh1A6 LYS 4 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2sh1A6 CYS 5 H 0.02 0.52 0.23 -0.55 8.50 8.72 2sh1A6 CYS 5 HA 0.04 0.00 0.41 -0.75 4.58 4.27 2sh1A6 CYS 5 HB2 0.01 0.05 0.18 -0.04 2.97 3.16 2sh1A6 CYS 5 HB3 0.02 0.13 -0.17 -0.04 2.97 2.90 2sh1A6 ASP 6 H 0.06 0.17 0.21 -0.55 8.40 8.29 2sh1A6 ASP 6 HA 0.03 0.06 0.51 -0.75 4.63 4.49 2sh1A6 ASP 6 HB2 0.03 -0.02 0.08 -0.04 2.71 2.77 2sh1A6 ASP 6 HB3 0.05 -0.00 0.13 -0.04 2.70 2.84 2sh1A6 ASP 7 H 0.03 0.79 0.02 -0.55 8.40 8.69 2sh1A6 ASP 7 HA 0.02 0.09 0.60 -0.75 4.63 4.59 2sh1A6 ASP 7 HB2 0.02 -0.03 0.37 -0.04 2.71 3.03 2sh1A6 ASP 7 HB3 0.01 -0.00 0.14 -0.04 2.70 2.82 2sh1A6 GLU 8 H 0.01 0.48 -0.27 -0.55 8.60 8.27 2sh1A6 GLU 8 HA 0.00 0.05 0.59 -0.75 4.29 4.18 2sh1A6 GLU 8 HB2 0.01 0.15 0.11 -0.04 2.09 2.32 2sh1A6 GLU 8 HB3 0.00 -0.07 0.18 -0.04 1.99 2.07 2sh1A6 GLU 8 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 2sh1A6 GLU 8 HG3 -0.00 0.06 -0.02 -0.04 2.34 2.34 2sh1A6 GLY 9 H -0.01 0.50 -0.08 -0.55 8.43 8.30 2sh1A6 GLY 9 HA2 -0.02 0.07 0.41 -0.51 4.01 3.96 2sh1A6 GLY 9 HA3 -0.03 0.00 0.19 -0.51 4.01 3.66 2sh1A6 PRO 10 HA -0.02 0.11 0.17 -0.51 4.44 4.19 2sh1A6 PRO 10 HB2 -0.03 0.01 0.03 -0.04 2.28 2.24 2sh1A6 PRO 10 HB3 -0.02 0.03 0.12 -0.04 2.02 2.10 2sh1A6 PRO 10 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 2sh1A6 PRO 10 HG3 -0.02 0.07 0.08 -0.04 2.03 2.11 2sh1A6 PRO 10 HD2 -0.03 0.08 0.15 -0.04 3.68 3.83 2sh1A6 PRO 10 HD3 -0.02 0.14 0.21 -0.04 3.65 3.93 2sh1A6 ASP 11 H -0.05 0.11 -0.90 -0.55 8.40 7.01 2sh1A6 ASP 11 HA -0.06 0.12 0.28 -0.75 4.63 4.22 2sh1A6 ASP 11 HB2 -0.11 -0.04 0.06 -0.04 2.71 2.58 2sh1A6 ASP 11 HB3 -0.12 0.00 0.13 -0.04 2.70 2.67 2sh1A6 ILE 12 H -0.03 0.50 -0.04 -0.55 8.25 8.13 2sh1A6 ILE 12 HA -0.02 0.10 0.65 -0.75 4.18 4.15 2sh1A6 ILE 12 HB -0.02 0.01 0.12 -0.04 1.89 1.96 2sh1A6 ILE 12 HG12 -0.01 -0.05 -0.12 -0.04 1.49 1.27 2sh1A6 ILE 12 HG13 -0.02 0.05 -0.20 -0.04 1.21 1.01 2sh1A6 ILE 12 HG23 -0.01 0.04 -0.26 -0.04 0.93 0.66 2sh1A6 ILE 12 HD13 -0.02 0.05 -0.14 -0.04 0.88 0.73 2sh1A6 ARG 13 H -0.03 0.40 -0.06 -0.55 8.46 8.21 2sh1A6 ARG 13 HA -0.02 0.14 0.72 -0.75 4.34 4.43 2sh1A6 ARG 13 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 2sh1A6 ARG 13 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.75 2sh1A6 ARG 13 HG2 -0.07 0.14 -0.04 -0.04 1.67 1.67 2sh1A6 ARG 13 HG3 -0.06 -0.04 0.03 -0.04 1.67 1.57 2sh1A6 ARG 13 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2sh1A6 ARG 13 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 2sh1A6 THR 14 H -0.00 0.06 0.04 -0.55 8.28 7.82 2sh1A6 THR 14 HA 0.00 0.17 0.76 -0.75 4.39 4.57 2sh1A6 THR 14 HB 0.01 0.02 0.08 -0.04 4.32 4.38 2sh1A6 THR 14 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 2sh1A6 ALA 15 H 0.00 0.24 0.12 -0.55 8.40 8.22 2sh1A6 ALA 15 HA 0.00 0.17 0.59 -0.75 4.34 4.34 2sh1A6 ALA 15 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 2sh1A6 PRO 16 HA 0.01 0.15 0.66 -0.51 4.44 4.75 2sh1A6 PRO 16 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.19 2sh1A6 PRO 16 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2sh1A6 PRO 16 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2sh1A6 PRO 16 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 2sh1A6 PRO 16 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 2sh1A6 PRO 16 HD3 0.00 0.17 -0.04 -0.04 3.65 3.75 2sh1A6 LEU 17 H 0.01 0.11 -0.16 -0.55 8.37 7.78 2sh1A6 LEU 17 HA 0.01 0.22 0.23 -0.75 4.35 4.05 2sh1A6 LEU 17 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 2sh1A6 LEU 17 HB3 0.01 0.16 -0.02 -0.04 1.64 1.75 2sh1A6 LEU 17 HG 0.02 -0.12 -0.10 -0.04 1.64 1.40 2sh1A6 LEU 17 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2sh1A6 LEU 17 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2sh1A6 THR 18 H 0.01 0.50 -0.08 -0.55 8.28 8.16 2sh1A6 THR 18 HA 0.03 0.11 0.59 -0.75 4.39 4.36 2sh1A6 THR 18 HB 0.02 -0.03 -0.02 -0.04 4.32 4.24 2sh1A6 THR 18 HG23 -0.00 0.06 0.02 -0.04 1.22 1.25 2sh1A6 GLY 19 H 0.02 0.14 0.08 -0.55 8.43 8.12 2sh1A6 GLY 19 HA2 0.16 0.11 0.11 -0.51 4.01 3.88 2sh1A6 GLY 19 HA3 0.02 -0.05 -0.03 -0.51 4.01 3.43 2sh1A6 THR 20 H 0.23 0.54 0.30 -0.55 8.28 8.80 2sh1A6 THR 20 HA -0.06 0.29 0.35 -0.75 4.39 4.22 2sh1A6 THR 20 HB -0.28 -0.07 0.18 -0.04 4.32 4.10 2sh1A6 THR 20 HG23 -0.21 0.02 -0.09 -0.04 1.22 0.89 2sh1A6 VAL 21 H -0.13 0.70 0.35 -0.55 8.24 8.61 2sh1A6 VAL 21 HA -0.18 -0.01 0.50 -0.75 4.13 3.69 2sh1A6 VAL 21 HB -0.11 0.06 0.19 -0.04 2.12 2.22 2sh1A6 VAL 21 HG13 -0.05 -0.04 -0.19 -0.04 0.97 0.65 2sh1A6 VAL 21 HG23 -0.42 0.05 -0.02 -0.04 0.95 0.52 2sh1A6 ASP 22 H -0.08 0.71 0.26 -0.55 8.40 8.74 2sh1A6 ASP 22 HA -0.10 0.02 0.64 -0.75 4.63 4.43 2sh1A6 ASP 22 HB2 -0.05 0.04 0.05 -0.04 2.71 2.71 2sh1A6 ASP 22 HB3 -0.09 0.18 0.04 -0.04 2.70 2.79 2sh1A6 LEU 23 H -0.06 0.12 0.16 -0.55 8.37 8.04 2sh1A6 LEU 23 HA -0.01 0.11 0.70 -0.75 4.35 4.39 2sh1A6 LEU 23 HB2 -0.03 -0.03 0.19 -0.04 1.64 1.72 2sh1A6 LEU 23 HB3 -0.01 0.01 0.05 -0.04 1.64 1.64 2sh1A6 LEU 23 HG -0.03 0.02 0.00 -0.04 1.64 1.59 2sh1A6 LEU 23 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2sh1A6 LEU 23 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2sh1A6 GLY 24 H 0.01 0.70 0.33 -0.55 8.43 8.92 2sh1A6 GLY 24 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 2sh1A6 GLY 24 HA3 0.01 0.01 0.58 -0.51 4.01 4.10 2sh1A6 SER 25 H -0.00 0.56 0.16 -0.55 8.46 8.63 2sh1A6 SER 25 HA 0.02 0.13 0.53 -0.75 4.49 4.42 2sh1A6 SER 25 HB2 0.01 -0.05 -0.06 -0.04 3.95 3.82 2sh1A6 SER 25 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2sh1A6 CYS 26 H 0.02 0.11 0.13 -0.55 8.50 8.21 2sh1A6 CYS 26 HA -0.04 0.16 0.73 -0.75 4.58 4.68 2sh1A6 CYS 26 HB2 0.07 -0.02 0.03 -0.04 2.97 3.01 2sh1A6 CYS 26 HB3 0.12 0.05 0.08 -0.04 2.97 3.18 2sh1A6 ASN 27 H 0.05 0.15 0.14 -0.55 8.53 8.32 2sh1A6 ASN 27 HD21 -0.22 0.01 -0.02 -0.04 7.03 6.76 2sh1A6 ASN 27 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2sh1A6 ASN 27 HA 0.02 0.12 0.43 -0.75 4.76 4.58 2sh1A6 ASN 27 HB2 -0.20 0.02 0.03 -0.04 2.88 2.69 2sh1A6 ASN 27 HB3 -0.19 0.02 -0.02 -0.04 2.79 2.57 2sh1A6 ALA 28 H 0.09 0.12 0.13 -0.55 8.40 8.19 2sh1A6 ALA 28 HA 0.09 0.02 0.45 -0.75 4.34 4.15 2sh1A6 ALA 28 HB3 0.07 0.02 0.13 -0.04 1.41 1.59 2sh1A6 GLY 29 H 0.08 0.17 0.18 -0.55 8.43 8.32 2sh1A6 GLY 29 HA2 -0.01 0.26 0.32 -0.51 4.01 4.07 2sh1A6 GLY 29 HA3 -0.02 0.03 0.37 -0.51 4.01 3.88 2sh1A6 TRP 30 H 0.30 0.57 -0.37 -0.55 7.97 7.93 2sh1A6 TRP 30 HE1 -0.01 0.01 -0.09 -0.04 10.20 10.07 2sh1A6 TRP 30 HA -0.01 0.19 0.63 -0.75 4.62 4.67 2sh1A6 TRP 30 HB2 -0.01 -0.01 0.08 -0.04 3.23 3.25 2sh1A6 TRP 30 HB3 -0.02 -0.04 -0.16 -0.04 3.23 2.97 2sh1A6 TRP 30 HD1 -0.01 0.20 -0.39 -0.04 7.22 6.98 2sh1A6 TRP 30 HE3 -0.03 0.10 -0.44 -0.04 7.59 7.19 2sh1A6 TRP 30 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.37 2sh1A6 TRP 30 HZ3 -0.03 0.03 0.13 -0.04 7.13 7.21 2sh1A6 TRP 30 HH2 -0.02 0.04 0.02 -0.04 7.19 7.18 2sh1A6 GLU 31 H 0.01 0.55 0.22 -0.55 8.60 8.83 2sh1A6 GLU 31 HA 0.07 0.10 0.75 -0.75 4.29 4.46 2sh1A6 GLU 31 HB2 -0.01 0.17 0.15 -0.04 2.09 2.36 2sh1A6 GLU 31 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 2sh1A6 GLU 31 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2sh1A6 GLU 31 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 2sh1A6 LYS 32 H 0.05 0.13 0.11 -0.55 8.42 8.15 2sh1A6 LYS 32 HA 0.06 0.07 0.31 -0.75 4.32 4.01 2sh1A6 LYS 32 HB2 0.05 -0.02 0.16 -0.04 1.87 2.02 2sh1A6 LYS 32 HB3 0.05 -0.05 0.00 -0.04 1.79 1.75 2sh1A6 LYS 32 HG2 0.07 0.12 -0.03 -0.04 1.46 1.57 2sh1A6 LYS 32 HG3 0.06 -0.02 -0.10 -0.04 1.46 1.36 2sh1A6 LYS 32 HD2 0.06 -0.07 0.04 -0.04 1.69 1.68 2sh1A6 LYS 32 HD3 0.07 0.15 0.06 -0.04 1.68 1.91 2sh1A6 LYS 32 HE2 0.05 0.01 0.00 -0.04 2.99 3.02 2sh1A6 LYS 32 HE3 0.05 -0.05 0.05 -0.04 2.99 3.00 2sh1A6 CYS 33 H 0.05 0.48 0.47 -0.55 8.50 8.95 2sh1A6 CYS 33 HA 0.03 0.19 0.89 -0.75 4.58 4.93 2sh1A6 CYS 33 HB2 0.01 0.14 0.10 -0.04 2.97 3.18 2sh1A6 CYS 33 HB3 0.02 0.01 0.14 -0.04 2.97 3.11 2sh1A6 ALA 34 H 0.04 0.67 0.12 -0.55 8.40 8.68 2sh1A6 ALA 34 HA 0.10 0.00 0.31 -0.75 4.34 4.00 2sh1A6 ALA 34 HB3 0.16 0.03 0.13 -0.04 1.41 1.68 2sh1A6 SER 35 H 0.10 0.13 -0.05 -0.55 8.46 8.09 2sh1A6 SER 35 HA 0.09 0.01 0.35 -0.75 4.49 4.19 2sh1A6 SER 35 HB2 0.10 0.06 0.06 -0.04 3.95 4.13 2sh1A6 SER 35 HB3 0.07 0.03 0.09 -0.04 3.93 4.08 2sh1A6 TYR 36 H 0.20 0.07 0.02 -0.55 8.29 8.04 2sh1A6 TYR 36 HA 0.08 0.24 0.91 -0.75 4.56 5.04 2sh1A6 TYR 36 HB2 0.03 -0.01 0.01 -0.04 3.06 3.05 2sh1A6 TYR 36 HB3 0.03 -0.08 0.12 -0.04 2.98 3.00 2sh1A6 TYR 36 HD2 0.01 -0.06 -0.02 -0.04 7.15 7.04 2sh1A6 TYR 36 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 2sh1A6 TYR 37 H -0.38 0.79 0.30 -0.55 8.29 8.45 2sh1A6 TYR 37 HA -0.30 0.09 0.62 -0.75 4.56 4.22 2sh1A6 TYR 37 HB2 -0.14 -0.01 -0.30 -0.04 3.06 2.56 2sh1A6 TYR 37 HB3 -0.17 -0.04 -0.21 -0.04 2.98 2.53 2sh1A6 TYR 37 HD2 -0.07 -0.00 -0.13 -0.04 7.15 6.91 2sh1A6 TYR 37 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.79 2sh1A6 THR 38 H 0.04 0.11 0.05 -0.55 8.28 7.92 2sh1A6 THR 38 HA -0.16 -0.03 0.11 -0.75 4.39 3.55 2sh1A6 THR 38 HB -0.02 0.02 -0.11 -0.04 4.32 4.18 2sh1A6 THR 38 HG23 -0.07 0.01 0.03 -0.04 1.22 1.14 2sh1A6 ILE 39 H -0.01 0.09 0.09 -0.55 8.25 7.87 2sh1A6 ILE 39 HA 0.11 0.02 0.44 -0.75 4.18 4.00 2sh1A6 ILE 39 HB 0.04 0.04 0.12 -0.04 1.89 2.05 2sh1A6 ILE 39 HG12 0.01 -0.04 -0.21 -0.04 1.49 1.21 2sh1A6 ILE 39 HG13 0.01 0.01 0.16 -0.04 1.21 1.35 2sh1A6 ILE 39 HG23 0.03 -0.00 0.06 -0.04 0.93 0.97 2sh1A6 ILE 39 HD13 0.01 0.01 0.01 -0.04 0.88 0.88 2sh1A6 ILE 40 H 0.03 0.21 0.25 -0.55 8.25 8.18 2sh1A6 ILE 40 HA 0.12 0.22 0.90 -0.75 4.18 4.66 2sh1A6 ILE 40 HB 0.04 -0.03 0.24 -0.04 1.89 2.10 2sh1A6 ILE 40 HG12 0.03 -0.04 0.08 -0.04 1.49 1.52 2sh1A6 ILE 40 HG13 0.02 0.04 0.12 -0.04 1.21 1.34 2sh1A6 ILE 40 HG23 0.06 -0.00 -0.07 -0.04 0.93 0.87 2sh1A6 ILE 40 HD13 0.01 -0.00 0.05 -0.04 0.88 0.90 2sh1A6 ALA 41 H -0.03 0.38 -0.30 -0.55 8.40 7.91 2sh1A6 ALA 41 HA 0.00 0.16 0.90 -0.75 4.34 4.64 2sh1A6 ALA 41 HB3 -0.01 -0.02 -0.28 -0.04 1.41 1.06 2sh1A6 ASP 42 H -0.00 0.82 0.23 -0.55 8.40 8.90 2sh1A6 ASP 42 HA 0.05 0.10 0.88 -0.75 4.63 4.89 2sh1A6 ASP 42 HB2 0.03 0.06 0.09 -0.04 2.71 2.85 2sh1A6 ASP 42 HB3 0.05 -0.07 0.04 -0.04 2.70 2.68 2sh1A6 CYS 43 H 0.02 0.59 0.12 -0.55 8.50 8.69 2sh1A6 CYS 43 HA -0.11 0.26 0.82 -0.75 4.58 4.80 2sh1A6 CYS 43 HB2 -0.62 -0.05 -0.13 -0.04 2.97 2.13 2sh1A6 CYS 43 HB3 -0.15 0.02 0.10 -0.04 2.97 2.89 2sh1A6 CYS 44 H 0.03 0.75 0.20 -0.55 8.50 8.93 2sh1A6 CYS 44 HA 0.10 0.03 0.59 -0.75 4.58 4.55 2sh1A6 CYS 44 HB2 0.17 0.06 -0.07 -0.04 2.97 3.09 2sh1A6 CYS 44 HB3 0.32 -0.03 -0.61 -0.04 2.97 2.60 2sh1A6 ARG 45 H 0.10 0.82 0.22 -0.55 8.46 9.05 2sh1A6 ARG 45 HA 0.07 0.05 0.63 -0.75 4.34 4.33 2sh1A6 ARG 45 HB2 0.01 -0.07 0.03 -0.04 1.90 1.82 2sh1A6 ARG 45 HB3 -0.05 0.06 0.02 -0.04 1.80 1.79 2sh1A6 ARG 45 HG2 -0.15 0.09 -0.13 -0.04 1.67 1.44 2sh1A6 ARG 45 HG3 -0.04 -0.07 -0.00 -0.04 1.67 1.52 2sh1A6 ARG 45 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.18 2sh1A6 ARG 45 HD3 -0.06 -0.09 -0.13 -0.04 3.22 2.89 2sh1A6 LYS 46 H -0.72 0.15 0.11 -0.55 8.42 7.40 2sh1A6 LYS 46 HA -1.14 0.20 0.58 -0.75 4.32 3.20 2sh1A6 LYS 46 HB2 -2.07 -0.00 0.10 -0.04 1.87 -0.14 2sh1A6 LYS 46 HB3 -0.64 -0.01 0.21 -0.04 1.79 1.31 2sh1A6 LYS 46 HG2 -0.41 -0.01 0.00 -0.04 1.46 1.00 2sh1A6 LYS 46 HG3 -0.41 -0.04 -0.09 -0.04 1.46 0.88 2sh1A6 LYS 46 HD2 -0.80 0.22 -0.14 -0.04 1.69 0.94 2sh1A6 LYS 46 HD3 -1.03 -0.02 -0.10 -0.04 1.68 0.49 2sh1A6 LYS 46 HE2 -0.11 -0.02 -0.04 -0.04 2.99 2.77 2sh1A6 LYS 46 HE3 -0.19 -0.06 -0.07 -0.04 2.99 2.63 2sh1A6 LYS 47 H -0.31 0.61 0.33 -0.55 8.42 8.50 2sh1A6 LYS 47 HA -0.15 -0.01 0.46 -0.75 4.32 3.87 2sh1A6 LYS 47 HB2 -0.08 -0.04 0.10 -0.04 1.87 1.82 2sh1A6 LYS 47 HB3 -0.11 0.04 0.02 -0.04 1.79 1.70 2sh1A6 LYS 47 HG2 -0.09 0.09 -0.10 -0.04 1.46 1.32 2sh1A6 LYS 47 HG3 -0.06 -0.04 0.13 -0.04 1.46 1.45 2sh1A6 LYS 47 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.58 2sh1A6 LYS 47 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.48 2sh1A6 LYS 47 HE2 -0.01 -0.05 -0.08 -0.04 2.99 2.81 2sh1A6 LYS 47 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2sh1A6 LYS 48 H -0.12 0.14 -0.00 -0.55 8.42 7.88 2sh1A6 LYS 48 HA -0.07 0.05 0.31 -0.75 4.32 3.85 2sh1A6 LYS 48 HB2 -0.03 0.03 0.03 -0.04 1.87 1.85 2sh1A6 LYS 48 HB3 -0.05 0.03 0.07 -0.04 1.79 1.80 2sh1A6 LYS 48 HG2 -0.04 0.03 0.00 -0.04 1.46 1.42 2sh1A6 LYS 48 HG3 -0.06 -0.01 0.04 -0.04 1.46 1.39 2sh1A6 LYS 48 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.59 2sh1A6 LYS 48 HD3 -0.04 -0.02 -0.22 -0.04 1.68 1.36 2sh1A6 LYS 48 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2sh1A6 LYS 48 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92