============================================================================= 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 14.007 -2.217 3.441 -99.200 -91.000 TRP6 30 1.020 11.998 -2.613 2.324 -99.200 -91.000 TYR 36 0.840 7.022 13.424 3.678 -99.200 -91.000 TYR 37 0.840 4.685 7.695 -1.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2sh1A4 ALA 1 HA -0.00 -0.12 0.28 -0.75 4.34 3.75 2sh1A4 ALA 1 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 2sh1A4 ALA 2 H -0.00 0.07 0.15 -0.55 8.40 8.06 2sh1A4 ALA 2 HA -0.02 0.29 0.86 -0.75 4.34 4.72 2sh1A4 ALA 2 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 2sh1A4 CYS 3 H -0.06 0.79 0.27 -0.55 8.50 8.96 2sh1A4 CYS 3 HA -0.01 0.09 0.71 -0.75 4.58 4.62 2sh1A4 CYS 3 HB2 -0.94 -0.05 -0.15 -0.04 2.97 1.80 2sh1A4 CYS 3 HB3 -0.41 0.02 -0.30 -0.04 2.97 2.25 2sh1A4 LYS 4 H 0.20 0.09 -0.00 -0.55 8.42 8.15 2sh1A4 LYS 4 HA 0.05 0.08 0.05 -0.75 4.32 3.75 2sh1A4 LYS 4 HB2 0.14 -0.04 -0.01 -0.04 1.87 1.92 2sh1A4 LYS 4 HB3 0.23 -0.05 -0.01 -0.04 1.79 1.91 2sh1A4 LYS 4 HG2 0.07 0.06 -0.45 -0.04 1.46 1.10 2sh1A4 LYS 4 HG3 0.06 0.20 -0.30 -0.04 1.46 1.37 2sh1A4 LYS 4 HD2 0.04 0.07 -0.17 -0.04 1.69 1.59 2sh1A4 LYS 4 HD3 0.05 -0.05 -0.08 -0.04 1.68 1.56 2sh1A4 LYS 4 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 2sh1A4 LYS 4 HE3 0.06 -0.05 -0.11 -0.04 2.99 2.84 2sh1A4 CYS 5 H 0.04 0.74 0.12 -0.55 8.50 8.84 2sh1A4 CYS 5 HA 0.04 -0.03 0.41 -0.75 4.58 4.24 2sh1A4 CYS 5 HB2 0.02 0.05 -0.30 -0.04 2.97 2.69 2sh1A4 CYS 5 HB3 0.02 0.00 0.05 -0.04 2.97 3.00 2sh1A4 ASP 6 H 0.05 0.44 0.05 -0.55 8.40 8.39 2sh1A4 ASP 6 HA 0.03 0.11 0.62 -0.75 4.63 4.64 2sh1A4 ASP 6 HB2 0.05 0.13 0.26 -0.04 2.71 3.11 2sh1A4 ASP 6 HB3 0.04 -0.08 0.06 -0.04 2.70 2.68 2sh1A4 ASP 7 H 0.04 0.59 0.29 -0.55 8.40 8.77 2sh1A4 ASP 7 HA 0.02 0.13 0.29 -0.75 4.63 4.32 2sh1A4 ASP 7 HB2 0.03 0.11 0.35 -0.04 2.71 3.16 2sh1A4 ASP 7 HB3 0.03 0.07 0.04 -0.04 2.70 2.79 2sh1A4 GLU 8 H 0.02 0.81 0.11 -0.55 8.60 8.99 2sh1A4 GLU 8 HA 0.02 0.08 0.71 -0.75 4.29 4.34 2sh1A4 GLU 8 HB2 0.01 0.06 0.27 -0.04 2.09 2.39 2sh1A4 GLU 8 HB3 0.01 -0.06 0.16 -0.04 1.99 2.05 2sh1A4 GLU 8 HG2 0.01 -0.08 0.05 -0.04 2.34 2.28 2sh1A4 GLU 8 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 2sh1A4 GLY 9 H 0.02 0.41 -0.26 -0.55 8.43 8.05 2sh1A4 GLY 9 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 2sh1A4 GLY 9 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 2sh1A4 PRO 10 HA 0.01 0.09 0.51 -0.51 4.44 4.54 2sh1A4 PRO 10 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 2sh1A4 PRO 10 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2sh1A4 PRO 10 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 2sh1A4 PRO 10 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2sh1A4 PRO 10 HD2 0.01 0.17 0.26 -0.04 3.68 4.07 2sh1A4 PRO 10 HD3 0.01 0.05 0.17 -0.04 3.65 3.84 2sh1A4 ASP 11 H 0.01 0.58 -0.23 -0.55 8.40 8.21 2sh1A4 ASP 11 HA 0.01 0.02 0.27 -0.75 4.63 4.18 2sh1A4 ASP 11 HB2 0.01 0.15 0.25 -0.04 2.71 3.07 2sh1A4 ASP 11 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 2sh1A4 ILE 12 H 0.01 0.30 0.25 -0.55 8.25 8.26 2sh1A4 ILE 12 HA 0.02 0.44 0.93 -0.75 4.18 4.82 2sh1A4 ILE 12 HB 0.02 -0.06 0.10 -0.04 1.89 1.90 2sh1A4 ILE 12 HG12 0.01 -0.03 0.06 -0.04 1.49 1.49 2sh1A4 ILE 12 HG13 0.01 0.19 0.15 -0.04 1.21 1.52 2sh1A4 ILE 12 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 2sh1A4 ILE 12 HD13 0.01 -0.03 0.12 -0.04 0.88 0.95 2sh1A4 ARG 13 H 0.02 0.72 0.02 -0.55 8.46 8.67 2sh1A4 ARG 13 HA 0.01 0.04 0.60 -0.75 4.34 4.24 2sh1A4 ARG 13 HB2 0.01 -0.00 -0.03 -0.04 1.90 1.84 2sh1A4 ARG 13 HB3 0.01 0.03 0.14 -0.04 1.80 1.94 2sh1A4 ARG 13 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 2sh1A4 ARG 13 HG3 0.01 -0.03 -0.12 -0.04 1.67 1.49 2sh1A4 ARG 13 HD2 0.01 0.06 0.09 -0.04 3.22 3.34 2sh1A4 ARG 13 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 2sh1A4 THR 14 H 0.02 0.16 -0.03 -0.55 8.28 7.87 2sh1A4 THR 14 HA 0.03 0.17 0.70 -0.75 4.39 4.53 2sh1A4 THR 14 HB 0.02 0.02 0.15 -0.04 4.32 4.47 2sh1A4 THR 14 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.18 2sh1A4 ALA 15 H 0.03 0.65 0.07 -0.55 8.40 8.60 2sh1A4 ALA 15 HA 0.03 0.03 0.43 -0.75 4.34 4.08 2sh1A4 ALA 15 HB3 0.02 0.00 -0.09 -0.04 1.41 1.29 2sh1A4 PRO 16 HA 0.02 -0.02 0.39 -0.51 4.44 4.32 2sh1A4 PRO 16 HB2 0.02 -0.01 0.11 -0.04 2.28 2.36 2sh1A4 PRO 16 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2sh1A4 PRO 16 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 2sh1A4 PRO 16 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 2sh1A4 PRO 16 HD2 0.02 0.50 0.27 -0.04 3.68 4.43 2sh1A4 PRO 16 HD3 0.02 0.01 0.09 -0.04 3.65 3.73 2sh1A4 LEU 17 H 0.02 0.15 0.18 -0.55 8.37 8.17 2sh1A4 LEU 17 HA 0.02 0.09 0.13 -0.75 4.35 3.83 2sh1A4 LEU 17 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 2sh1A4 LEU 17 HB3 0.01 0.00 0.09 -0.04 1.64 1.71 2sh1A4 LEU 17 HG 0.03 0.10 0.01 -0.04 1.64 1.73 2sh1A4 LEU 17 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 2sh1A4 LEU 17 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.71 2sh1A4 THR 18 H 0.01 0.42 -0.79 -0.55 8.28 7.37 2sh1A4 THR 18 HA 0.01 0.10 0.18 -0.75 4.39 3.92 2sh1A4 THR 18 HB 0.01 0.01 0.09 -0.04 4.32 4.38 2sh1A4 THR 18 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.08 2sh1A4 GLY 19 H -0.00 0.61 0.31 -0.55 8.43 8.80 2sh1A4 GLY 19 HA2 0.05 -0.01 0.15 -0.51 4.01 3.69 2sh1A4 GLY 19 HA3 -0.01 0.00 0.16 -0.51 4.01 3.65 2sh1A4 THR 20 H 0.11 0.77 0.30 -0.55 8.28 8.92 2sh1A4 THR 20 HA -0.00 0.31 0.92 -0.75 4.39 4.86 2sh1A4 THR 20 HB 0.33 -0.01 0.11 -0.04 4.32 4.71 2sh1A4 THR 20 HG23 0.10 0.05 0.00 -0.04 1.22 1.33 2sh1A4 VAL 21 H -0.09 0.64 0.21 -0.55 8.24 8.45 2sh1A4 VAL 21 HA -0.24 0.00 0.56 -0.75 4.13 3.69 2sh1A4 VAL 21 HB -0.10 0.03 0.12 -0.04 2.12 2.14 2sh1A4 VAL 21 HG13 -0.10 -0.03 -0.21 -0.04 0.97 0.59 2sh1A4 VAL 21 HG23 -0.19 0.03 -0.19 -0.04 0.95 0.56 2sh1A4 ASP 22 H -0.23 0.61 0.28 -0.55 8.40 8.52 2sh1A4 ASP 22 HA -0.28 0.10 0.77 -0.75 4.63 4.46 2sh1A4 ASP 22 HB2 -0.34 0.12 -0.01 -0.04 2.71 2.43 2sh1A4 ASP 22 HB3 -0.44 0.04 -0.07 -0.04 2.70 2.19 2sh1A4 LEU 23 H -0.17 0.13 0.10 -0.55 8.37 7.89 2sh1A4 LEU 23 HA -0.08 0.13 0.76 -0.75 4.35 4.41 2sh1A4 LEU 23 HB2 -0.08 -0.03 0.14 -0.04 1.64 1.63 2sh1A4 LEU 23 HB3 -0.05 0.03 0.02 -0.04 1.64 1.59 2sh1A4 LEU 23 HG -0.08 -0.03 -0.12 -0.04 1.64 1.38 2sh1A4 LEU 23 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.84 2sh1A4 LEU 23 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2sh1A4 GLY 24 H -0.04 0.66 0.31 -0.55 8.43 8.81 2sh1A4 GLY 24 HA2 -0.00 0.04 0.30 -0.51 4.01 3.83 2sh1A4 GLY 24 HA3 -0.03 0.00 0.51 -0.51 4.01 3.99 2sh1A4 SER 25 H -0.07 0.55 0.26 -0.55 8.46 8.65 2sh1A4 SER 25 HA -0.04 0.16 0.58 -0.75 4.49 4.44 2sh1A4 SER 25 HB2 -0.01 -0.02 -0.12 -0.04 3.95 3.75 2sh1A4 SER 25 HB3 -0.03 -0.01 -0.04 -0.04 3.93 3.81 2sh1A4 CYS 26 H -0.04 0.17 0.09 -0.55 8.50 8.17 2sh1A4 CYS 26 HA -0.25 0.12 0.85 -0.75 4.58 4.55 2sh1A4 CYS 26 HB2 -0.00 -0.01 0.01 -0.04 2.97 2.92 2sh1A4 CYS 26 HB3 0.04 0.06 -0.13 -0.04 2.97 2.89 2sh1A4 ASN 27 H -0.12 0.13 0.11 -0.55 8.53 8.10 2sh1A4 ASN 27 HD21 0.17 0.10 -0.07 -0.04 7.03 7.20 2sh1A4 ASN 27 HD22 0.08 -0.04 0.02 -0.04 7.74 7.76 2sh1A4 ASN 27 HA 0.06 0.07 0.41 -0.75 4.76 4.55 2sh1A4 ASN 27 HB2 0.03 0.03 0.06 -0.04 2.88 2.96 2sh1A4 ASN 27 HB3 0.24 0.02 -0.03 -0.04 2.79 2.98 2sh1A4 ALA 28 H 0.09 0.10 0.14 -0.55 8.40 8.18 2sh1A4 ALA 28 HA 0.08 0.02 0.41 -0.75 4.34 4.10 2sh1A4 ALA 28 HB3 0.05 0.02 0.14 -0.04 1.41 1.57 2sh1A4 GLY 29 H 0.06 0.14 0.14 -0.55 8.43 8.22 2sh1A4 GLY 29 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 2sh1A4 GLY 29 HA3 -0.07 0.17 0.72 -0.51 4.01 4.33 2sh1A4 TRP 30 H 0.33 0.71 -0.07 -0.55 7.97 8.38 2sh1A4 TRP 30 HE1 -0.01 0.01 -0.09 -0.04 10.20 10.07 2sh1A4 TRP 30 HA -0.01 0.12 0.70 -0.75 4.62 4.67 2sh1A4 TRP 30 HB2 -0.01 0.12 -0.01 -0.04 3.23 3.30 2sh1A4 TRP 30 HB3 -0.02 -0.05 -0.20 -0.04 3.23 2.93 2sh1A4 TRP 30 HD1 -0.01 0.12 -0.22 -0.04 7.22 7.07 2sh1A4 TRP 30 HE3 -0.03 -0.09 -0.55 -0.04 7.59 6.88 2sh1A4 TRP 30 HZ2 -0.02 0.00 -0.05 -0.04 7.44 7.33 2sh1A4 TRP 30 HZ3 -0.04 0.09 -0.05 -0.04 7.13 7.09 2sh1A4 TRP 30 HH2 -0.02 0.03 -0.05 -0.04 7.19 7.11 2sh1A4 GLU 31 H 0.12 0.75 0.28 -0.55 8.60 9.20 2sh1A4 GLU 31 HA 0.08 0.04 0.69 -0.75 4.29 4.34 2sh1A4 GLU 31 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 2sh1A4 GLU 31 HB3 0.04 0.07 0.28 -0.04 1.99 2.34 2sh1A4 GLU 31 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 2sh1A4 GLU 31 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 2sh1A4 LYS 32 H 0.07 0.20 0.13 -0.55 8.42 8.27 2sh1A4 LYS 32 HA 0.06 0.05 0.56 -0.75 4.32 4.24 2sh1A4 LYS 32 HB2 0.05 -0.01 0.18 -0.04 1.87 2.04 2sh1A4 LYS 32 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 2sh1A4 LYS 32 HG2 0.03 0.03 -0.07 -0.04 1.46 1.41 2sh1A4 LYS 32 HG3 0.06 0.07 0.02 -0.04 1.46 1.56 2sh1A4 LYS 32 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 2sh1A4 LYS 32 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 2sh1A4 LYS 32 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 2sh1A4 LYS 32 HE3 0.01 -0.10 0.06 -0.04 2.99 2.92 2sh1A4 CYS 33 H 0.05 0.25 0.47 -0.55 8.50 8.72 2sh1A4 CYS 33 HA 0.04 0.19 0.50 -0.75 4.58 4.55 2sh1A4 CYS 33 HB2 0.03 0.00 -0.21 -0.04 2.97 2.75 2sh1A4 CYS 33 HB3 0.02 -0.00 -0.26 -0.04 2.97 2.69 2sh1A4 ALA 34 H 0.02 0.69 0.04 -0.55 8.40 8.61 2sh1A4 ALA 34 HA 0.08 0.01 0.41 -0.75 4.34 4.09 2sh1A4 ALA 34 HB3 0.16 0.04 0.14 -0.04 1.41 1.71 2sh1A4 SER 35 H 0.07 0.16 -0.04 -0.55 8.46 8.11 2sh1A4 SER 35 HA 0.05 0.03 0.40 -0.75 4.49 4.22 2sh1A4 SER 35 HB2 0.07 0.03 -0.02 -0.04 3.95 3.99 2sh1A4 SER 35 HB3 0.06 0.03 0.08 -0.04 3.93 4.06 2sh1A4 TYR 36 H 0.16 0.05 -0.19 -0.55 8.29 7.76 2sh1A4 TYR 36 HA 0.05 0.30 0.76 -0.75 4.56 4.93 2sh1A4 TYR 36 HB2 0.02 0.02 0.00 -0.04 3.06 3.06 2sh1A4 TYR 36 HB3 0.02 -0.09 0.06 -0.04 2.98 2.93 2sh1A4 TYR 36 HD2 -0.00 -0.02 -0.02 -0.04 7.15 7.07 2sh1A4 TYR 36 HE2 -0.02 0.07 -0.02 -0.04 6.85 6.84 2sh1A4 TYR 37 H -0.54 0.87 0.17 -0.55 8.29 8.24 2sh1A4 TYR 37 HA -0.39 0.08 0.45 -0.75 4.56 3.95 2sh1A4 TYR 37 HB2 -0.19 -0.05 -0.42 -0.04 3.06 2.36 2sh1A4 TYR 37 HB3 -0.21 -0.01 -0.42 -0.04 2.98 2.30 2sh1A4 TYR 37 HD2 -0.10 0.06 -0.04 -0.04 7.15 7.03 2sh1A4 TYR 37 HE2 -0.04 0.10 -0.00 -0.04 6.85 6.86 2sh1A4 THR 38 H -0.13 0.11 0.03 -0.55 8.28 7.75 2sh1A4 THR 38 HA -0.13 -0.06 0.11 -0.75 4.39 3.56 2sh1A4 THR 38 HB -0.02 0.03 -0.08 -0.04 4.32 4.21 2sh1A4 THR 38 HG23 -0.14 0.01 0.03 -0.04 1.22 1.08 2sh1A4 ILE 39 H 0.07 0.10 0.02 -0.55 8.25 7.88 2sh1A4 ILE 39 HA 0.12 0.02 0.40 -0.75 4.18 3.96 2sh1A4 ILE 39 HB 0.02 0.04 0.29 -0.04 1.89 2.19 2sh1A4 ILE 39 HG12 0.02 0.02 0.01 -0.04 1.49 1.51 2sh1A4 ILE 39 HG13 0.04 -0.02 0.04 -0.04 1.21 1.22 2sh1A4 ILE 39 HG23 0.04 0.01 0.01 -0.04 0.93 0.95 2sh1A4 ILE 39 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.62 2sh1A4 ILE 40 H 0.02 0.23 0.26 -0.55 8.25 8.22 2sh1A4 ILE 40 HA 0.11 0.22 0.88 -0.75 4.18 4.63 2sh1A4 ILE 40 HB 0.02 -0.05 0.26 -0.04 1.89 2.08 2sh1A4 ILE 40 HG12 0.02 -0.00 0.04 -0.04 1.49 1.51 2sh1A4 ILE 40 HG13 0.02 -0.06 0.09 -0.04 1.21 1.22 2sh1A4 ILE 40 HG23 0.05 0.00 -0.08 -0.04 0.93 0.87 2sh1A4 ILE 40 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 2sh1A4 ALA 41 H -0.06 0.48 -0.17 -0.55 8.40 8.10 2sh1A4 ALA 41 HA -0.06 0.08 0.92 -0.75 4.34 4.53 2sh1A4 ALA 41 HB3 -0.04 -0.02 -0.20 -0.04 1.41 1.11 2sh1A4 ASP 42 H -0.10 0.76 0.18 -0.55 8.40 8.69 2sh1A4 ASP 42 HA -0.04 -0.01 0.17 -0.75 4.63 4.00 2sh1A4 ASP 42 HB2 -0.02 -0.00 -0.02 -0.04 2.71 2.63 2sh1A4 ASP 42 HB3 -0.00 0.20 0.09 -0.04 2.70 2.95 2sh1A4 CYS 43 H -0.07 0.63 0.01 -0.55 8.50 8.53 2sh1A4 CYS 43 HA -0.25 0.20 0.60 -0.75 4.58 4.38 2sh1A4 CYS 43 HB2 -0.85 -0.06 -0.10 -0.04 2.97 1.92 2sh1A4 CYS 43 HB3 -0.12 -0.06 0.12 -0.04 2.97 2.86 2sh1A4 CYS 44 H -0.06 0.80 0.35 -0.55 8.50 9.05 2sh1A4 CYS 44 HA 0.09 -0.04 0.89 -0.75 4.58 4.77 2sh1A4 CYS 44 HB2 0.01 0.03 -0.09 -0.04 2.97 2.88 2sh1A4 CYS 44 HB3 0.33 -0.04 -0.29 -0.04 2.97 2.93 2sh1A4 ARG 45 H 0.17 0.73 0.34 -0.55 8.46 9.15 2sh1A4 ARG 45 HA 0.17 0.09 0.90 -0.75 4.34 4.74 2sh1A4 ARG 45 HB2 0.05 0.11 0.02 -0.04 1.90 2.05 2sh1A4 ARG 45 HB3 0.03 0.01 0.12 -0.04 1.80 1.92 2sh1A4 ARG 45 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.58 2sh1A4 ARG 45 HG3 -0.05 0.01 -0.18 -0.04 1.67 1.42 2sh1A4 ARG 45 HD2 0.02 0.01 -0.32 -0.04 3.22 2.89 2sh1A4 ARG 45 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.09 2sh1A4 LYS 46 H -0.26 0.17 0.11 -0.55 8.42 7.90 2sh1A4 LYS 46 HA -0.62 0.22 0.57 -0.75 4.32 3.74 2sh1A4 LYS 46 HB2 -1.31 -0.02 0.08 -0.04 1.87 0.59 2sh1A4 LYS 46 HB3 -0.54 -0.02 0.10 -0.04 1.79 1.29 2sh1A4 LYS 46 HG2 -2.05 -0.01 -0.21 -0.04 1.46 -0.85 2sh1A4 LYS 46 HG3 -1.09 -0.01 -0.08 -0.04 1.46 0.23 2sh1A4 LYS 46 HD2 -0.38 -0.07 -0.21 -0.04 1.69 0.99 2sh1A4 LYS 46 HD3 -0.43 0.16 -0.34 -0.04 1.68 1.03 2sh1A4 LYS 46 HE2 -0.44 -0.03 -0.15 -0.04 2.99 2.34 2sh1A4 LYS 46 HE3 -0.31 -0.03 -0.09 -0.04 2.99 2.52 2sh1A4 LYS 47 H -0.20 0.62 0.36 -0.55 8.42 8.64 2sh1A4 LYS 47 HA -0.10 0.07 0.51 -0.75 4.32 4.05 2sh1A4 LYS 47 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.89 2sh1A4 LYS 47 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.80 2sh1A4 LYS 47 HG2 -0.06 0.18 0.11 -0.04 1.46 1.65 2sh1A4 LYS 47 HG3 -0.06 -0.04 0.20 -0.04 1.46 1.51 2sh1A4 LYS 47 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 2sh1A4 LYS 47 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 2sh1A4 LYS 47 HE2 0.03 0.00 -0.32 -0.04 2.99 2.65 2sh1A4 LYS 47 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.83 2sh1A4 LYS 48 H -0.13 0.44 0.25 -0.55 8.42 8.43 2sh1A4 LYS 48 HA -0.09 0.22 0.67 -0.75 4.32 4.37 2sh1A4 LYS 48 HB2 -0.09 -0.01 0.06 -0.04 1.87 1.79 2sh1A4 LYS 48 HB3 -0.15 0.02 -0.06 -0.04 1.79 1.56 2sh1A4 LYS 48 HG2 -0.15 0.25 0.08 -0.04 1.46 1.60 2sh1A4 LYS 48 HG3 -0.09 -0.03 0.09 -0.04 1.46 1.39 2sh1A4 LYS 48 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.57 2sh1A4 LYS 48 HD3 -0.13 -0.01 -0.01 -0.04 1.68 1.49 2sh1A4 LYS 48 HE2 -0.08 -0.01 0.03 -0.04 2.99 2.90 2sh1A4 LYS 48 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.87