============================================================================= 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 14.406 -2.442 2.722 -99.200 -91.000 TRP6 30 1.020 12.258 -2.308 1.822 -99.200 -91.000 TYR 36 0.840 7.265 13.727 3.415 -99.200 -91.000 TYR 37 0.840 4.478 7.801 -1.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2sh1A2 ALA 1 HA 0.01 -0.08 0.26 -0.75 4.34 3.77 2sh1A2 ALA 1 HB3 0.00 0.00 -0.00 -0.04 1.41 1.37 2sh1A2 ALA 2 H 0.02 0.11 0.13 -0.55 8.40 8.11 2sh1A2 ALA 2 HA 0.01 0.19 0.75 -0.75 4.34 4.53 2sh1A2 ALA 2 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 2sh1A2 CYS 3 H -0.02 0.81 0.29 -0.55 8.50 9.03 2sh1A2 CYS 3 HA 0.05 0.10 0.76 -0.75 4.58 4.73 2sh1A2 CYS 3 HB2 -0.56 0.03 -0.07 -0.04 2.97 2.33 2sh1A2 CYS 3 HB3 -0.27 0.02 -0.31 -0.04 2.97 2.37 2sh1A2 LYS 4 H 0.17 0.12 0.14 -0.55 8.42 8.30 2sh1A2 LYS 4 HA 0.04 0.18 0.79 -0.75 4.32 4.58 2sh1A2 LYS 4 HB2 0.13 -0.14 0.03 -0.04 1.87 1.85 2sh1A2 LYS 4 HB3 0.07 0.35 0.11 -0.04 1.79 2.28 2sh1A2 LYS 4 HG2 0.04 -0.09 0.16 -0.04 1.46 1.53 2sh1A2 LYS 4 HG3 0.06 -0.12 -0.03 -0.04 1.46 1.33 2sh1A2 LYS 4 HD2 0.05 -0.12 -0.03 -0.04 1.69 1.54 2sh1A2 LYS 4 HD3 0.04 0.22 0.06 -0.04 1.68 1.95 2sh1A2 LYS 4 HE2 0.03 -0.04 0.03 -0.04 2.99 2.96 2sh1A2 LYS 4 HE3 0.03 -0.07 0.00 -0.04 2.99 2.91 2sh1A2 CYS 5 H 0.04 0.28 0.13 -0.55 8.50 8.40 2sh1A2 CYS 5 HA 0.07 0.09 0.66 -0.75 4.58 4.65 2sh1A2 CYS 5 HB2 0.02 -0.01 -0.20 -0.04 2.97 2.75 2sh1A2 CYS 5 HB3 0.03 0.13 -0.29 -0.04 2.97 2.80 2sh1A2 ASP 6 H 0.07 0.18 0.34 -0.55 8.40 8.45 2sh1A2 ASP 6 HA 0.05 0.38 0.32 -0.75 4.63 4.62 2sh1A2 ASP 6 HB2 0.07 -0.05 0.21 -0.04 2.71 2.89 2sh1A2 ASP 6 HB3 0.05 0.01 0.07 -0.04 2.70 2.79 2sh1A2 ASP 7 H 0.04 0.66 0.11 -0.55 8.40 8.66 2sh1A2 ASP 7 HA 0.02 0.05 0.28 -0.75 4.63 4.22 2sh1A2 ASP 7 HB2 0.02 0.02 0.25 -0.04 2.71 2.96 2sh1A2 ASP 7 HB3 0.02 -0.02 0.19 -0.04 2.70 2.85 2sh1A2 GLU 8 H 0.02 0.57 -0.75 -0.55 8.60 7.90 2sh1A2 GLU 8 HA 0.01 0.04 0.59 -0.75 4.29 4.18 2sh1A2 GLU 8 HB2 0.01 0.02 -0.43 -0.04 2.09 1.65 2sh1A2 GLU 8 HB3 0.02 0.19 -0.17 -0.04 1.99 1.99 2sh1A2 GLU 8 HG2 0.01 0.02 -0.29 -0.04 2.34 2.03 2sh1A2 GLU 8 HG3 0.00 -0.02 -0.12 -0.04 2.34 2.16 2sh1A2 GLY 9 H 0.02 0.61 0.13 -0.55 8.43 8.65 2sh1A2 GLY 9 HA2 0.01 0.14 0.78 -0.51 4.01 4.43 2sh1A2 GLY 9 HA3 0.02 0.11 0.30 -0.51 4.01 3.93 2sh1A2 PRO 10 HA 0.02 0.09 0.28 -0.51 4.44 4.33 2sh1A2 PRO 10 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.24 2sh1A2 PRO 10 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 2sh1A2 PRO 10 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 2sh1A2 PRO 10 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2sh1A2 PRO 10 HD2 0.01 0.14 0.21 -0.04 3.68 4.00 2sh1A2 PRO 10 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 2sh1A2 ASP 11 H 0.02 0.16 -0.28 -0.55 8.40 7.75 2sh1A2 ASP 11 HA 0.02 0.12 0.81 -0.75 4.63 4.83 2sh1A2 ASP 11 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 2sh1A2 ASP 11 HB3 0.01 0.02 0.07 -0.04 2.70 2.77 2sh1A2 ILE 12 H 0.04 0.23 -0.12 -0.55 8.25 7.84 2sh1A2 ILE 12 HA 0.06 0.18 0.08 -0.75 4.18 3.74 2sh1A2 ILE 12 HB 0.10 0.03 -0.10 -0.04 1.89 1.88 2sh1A2 ILE 12 HG12 0.03 0.03 0.09 -0.04 1.49 1.59 2sh1A2 ILE 12 HG13 0.02 -0.20 0.06 -0.04 1.21 1.05 2sh1A2 ILE 12 HG23 0.14 0.01 -0.04 -0.04 0.93 1.00 2sh1A2 ILE 12 HD13 -0.05 0.02 0.02 -0.04 0.88 0.82 2sh1A2 ARG 13 H 0.02 0.05 -0.32 -0.55 8.46 7.66 2sh1A2 ARG 13 HA 0.03 0.06 0.15 -0.75 4.34 3.83 2sh1A2 ARG 13 HB2 0.01 -0.02 0.01 -0.04 1.90 1.86 2sh1A2 ARG 13 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 2sh1A2 ARG 13 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 2sh1A2 ARG 13 HG3 0.00 -0.06 0.02 -0.04 1.67 1.59 2sh1A2 ARG 13 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2sh1A2 ARG 13 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 2sh1A2 THR 14 H 0.02 0.32 -0.49 -0.55 8.28 7.58 2sh1A2 THR 14 HA 0.01 0.13 0.76 -0.75 4.39 4.55 2sh1A2 THR 14 HB 0.01 -0.01 0.17 -0.04 4.32 4.46 2sh1A2 THR 14 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 2sh1A2 ALA 15 H 0.03 0.43 -0.31 -0.55 8.40 8.00 2sh1A2 ALA 15 HA 0.02 0.12 0.44 -0.75 4.34 4.16 2sh1A2 ALA 15 HB3 0.03 0.02 0.06 -0.04 1.41 1.47 2sh1A2 PRO 16 HA 0.01 0.10 0.40 -0.51 4.44 4.44 2sh1A2 PRO 16 HB2 0.00 0.00 0.14 -0.04 2.28 2.39 2sh1A2 PRO 16 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2sh1A2 PRO 16 HG2 0.00 0.03 0.04 -0.04 2.03 2.07 2sh1A2 PRO 16 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 2sh1A2 PRO 16 HD2 0.01 0.14 0.03 -0.04 3.68 3.82 2sh1A2 PRO 16 HD3 0.01 0.15 -0.02 -0.04 3.65 3.75 2sh1A2 LEU 17 H 0.02 0.64 0.31 -0.55 8.37 8.79 2sh1A2 LEU 17 HA 0.02 0.07 0.31 -0.75 4.35 3.99 2sh1A2 LEU 17 HB2 0.01 -0.04 -0.26 -0.04 1.64 1.31 2sh1A2 LEU 17 HB3 0.00 -0.09 0.23 -0.04 1.64 1.74 2sh1A2 LEU 17 HG 0.02 -0.01 -0.11 -0.04 1.64 1.49 2sh1A2 LEU 17 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2sh1A2 LEU 17 HD23 0.00 -0.06 0.07 -0.04 0.89 0.85 2sh1A2 THR 18 H -0.01 0.27 0.31 -0.55 8.28 8.30 2sh1A2 THR 18 HA -0.02 -0.01 0.31 -0.75 4.39 3.91 2sh1A2 THR 18 HB -0.03 -0.04 0.19 -0.04 4.32 4.40 2sh1A2 THR 18 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.19 2sh1A2 GLY 19 H -0.01 0.24 -0.55 -0.55 8.43 7.57 2sh1A2 GLY 19 HA2 0.00 0.13 0.71 -0.51 4.01 4.35 2sh1A2 GLY 19 HA3 -0.02 -0.03 -0.07 -0.51 4.01 3.38 2sh1A2 THR 20 H 0.12 0.80 0.34 -0.55 8.28 9.00 2sh1A2 THR 20 HA 0.03 0.20 0.93 -0.75 4.39 4.79 2sh1A2 THR 20 HB 0.47 -0.03 0.06 -0.04 4.32 4.78 2sh1A2 THR 20 HG23 0.12 0.04 -0.05 -0.04 1.22 1.29 2sh1A2 VAL 21 H -0.03 0.79 0.18 -0.55 8.24 8.63 2sh1A2 VAL 21 HA -0.15 0.10 0.49 -0.75 4.13 3.82 2sh1A2 VAL 21 HB -0.05 0.06 0.09 -0.04 2.12 2.18 2sh1A2 VAL 21 HG13 -0.06 -0.02 -0.28 -0.04 0.97 0.56 2sh1A2 VAL 21 HG23 -0.12 0.00 -0.31 -0.04 0.95 0.49 2sh1A2 ASP 22 H -0.11 0.71 0.27 -0.55 8.40 8.73 2sh1A2 ASP 22 HA -0.24 0.02 0.63 -0.75 4.63 4.28 2sh1A2 ASP 22 HB2 -0.21 0.02 -0.02 -0.04 2.71 2.45 2sh1A2 ASP 22 HB3 -0.17 -0.03 -0.18 -0.04 2.70 2.27 2sh1A2 LEU 23 H -0.18 0.11 0.12 -0.55 8.37 7.88 2sh1A2 LEU 23 HA -0.08 0.05 0.43 -0.75 4.35 4.00 2sh1A2 LEU 23 HB2 -0.10 0.03 0.15 -0.04 1.64 1.68 2sh1A2 LEU 23 HB3 -0.12 -0.03 0.15 -0.04 1.64 1.60 2sh1A2 LEU 23 HG -0.06 0.05 0.07 -0.04 1.64 1.66 2sh1A2 LEU 23 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 2sh1A2 LEU 23 HD23 -0.06 -0.00 -0.15 -0.04 0.89 0.64 2sh1A2 GLY 24 H -0.06 0.56 0.27 -0.55 8.43 8.66 2sh1A2 GLY 24 HA2 -0.03 0.01 0.25 -0.51 4.01 3.73 2sh1A2 GLY 24 HA3 -0.05 0.02 0.57 -0.51 4.01 4.04 2sh1A2 SER 25 H -0.08 0.59 -0.06 -0.55 8.46 8.35 2sh1A2 SER 25 HA -0.03 0.11 0.54 -0.75 4.49 4.35 2sh1A2 SER 25 HB2 -0.01 0.01 -0.27 -0.04 3.95 3.64 2sh1A2 SER 25 HB3 -0.03 0.07 -0.06 -0.04 3.93 3.87 2sh1A2 CYS 26 H -0.01 0.11 0.03 -0.55 8.50 8.07 2sh1A2 CYS 26 HA -0.11 -0.00 0.48 -0.75 4.58 4.19 2sh1A2 CYS 26 HB2 0.04 -0.03 0.06 -0.04 2.97 3.00 2sh1A2 CYS 26 HB3 0.13 0.18 -0.17 -0.04 2.97 3.07 2sh1A2 ASN 27 H -0.53 0.08 0.07 -0.55 8.53 7.61 2sh1A2 ASN 27 HD21 0.04 0.34 -0.05 -0.04 7.03 7.32 2sh1A2 ASN 27 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.68 2sh1A2 ASN 27 HA -0.17 0.09 0.51 -0.75 4.76 4.44 2sh1A2 ASN 27 HB2 -0.67 0.04 0.08 -0.04 2.88 2.28 2sh1A2 ASN 27 HB3 -1.11 0.03 -0.06 -0.04 2.79 1.61 2sh1A2 ALA 28 H -0.03 0.11 0.10 -0.55 8.40 8.02 2sh1A2 ALA 28 HA 0.07 0.01 0.53 -0.75 4.34 4.19 2sh1A2 ALA 28 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 2sh1A2 GLY 29 H 0.12 0.13 0.23 -0.55 8.43 8.36 2sh1A2 GLY 29 HA2 0.09 0.01 0.34 -0.51 4.01 3.94 2sh1A2 GLY 29 HA3 0.13 0.08 0.39 -0.51 4.01 4.10 2sh1A2 TRP 30 H 0.33 0.42 -0.03 -0.55 7.97 8.15 2sh1A2 TRP 30 HE1 -0.01 0.02 -0.10 -0.04 10.20 10.07 2sh1A2 TRP 30 HA -0.01 0.10 0.95 -0.75 4.62 4.91 2sh1A2 TRP 30 HB2 -0.01 0.20 -0.06 -0.04 3.23 3.32 2sh1A2 TRP 30 HB3 -0.02 -0.04 -0.12 -0.04 3.23 3.02 2sh1A2 TRP 30 HD1 -0.01 0.18 -0.75 -0.04 7.22 6.59 2sh1A2 TRP 30 HE3 -0.03 -0.05 -0.44 -0.04 7.59 7.03 2sh1A2 TRP 30 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.34 2sh1A2 TRP 30 HZ3 -0.04 0.21 -0.16 -0.04 7.13 7.10 2sh1A2 TRP 30 HH2 -0.03 0.03 -0.08 -0.04 7.19 7.07 2sh1A2 GLU 31 H 0.09 0.82 0.31 -0.55 8.60 9.27 2sh1A2 GLU 31 HA 0.07 0.07 0.72 -0.75 4.29 4.41 2sh1A2 GLU 31 HB2 0.00 -0.01 -0.08 -0.04 2.09 1.96 2sh1A2 GLU 31 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 2sh1A2 GLU 31 HG2 0.02 0.07 -0.23 -0.04 2.34 2.16 2sh1A2 GLU 31 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 2sh1A2 LYS 32 H 0.06 0.17 0.15 -0.55 8.42 8.25 2sh1A2 LYS 32 HA 0.07 0.03 0.51 -0.75 4.32 4.18 2sh1A2 LYS 32 HB2 0.05 0.02 0.19 -0.04 1.87 2.09 2sh1A2 LYS 32 HB3 0.05 -0.08 0.01 -0.04 1.79 1.73 2sh1A2 LYS 32 HG2 0.06 0.03 -0.00 -0.04 1.46 1.51 2sh1A2 LYS 32 HG3 0.06 0.02 0.06 -0.04 1.46 1.56 2sh1A2 LYS 32 HD2 0.04 0.01 0.05 -0.04 1.69 1.76 2sh1A2 LYS 32 HD3 0.05 -0.05 0.07 -0.04 1.68 1.71 2sh1A2 LYS 32 HE2 0.04 0.00 0.03 -0.04 2.99 3.03 2sh1A2 LYS 32 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 2sh1A2 CYS 33 H 0.05 0.26 0.35 -0.55 8.50 8.62 2sh1A2 CYS 33 HA 0.02 0.13 0.46 -0.75 4.58 4.44 2sh1A2 CYS 33 HB2 0.03 -0.07 -0.13 -0.04 2.97 2.76 2sh1A2 CYS 33 HB3 0.00 -0.01 -0.53 -0.04 2.97 2.39 2sh1A2 ALA 34 H 0.03 0.89 0.01 -0.55 8.40 8.77 2sh1A2 ALA 34 HA 0.08 -0.01 0.18 -0.75 4.34 3.83 2sh1A2 ALA 34 HB3 0.14 -0.04 0.34 -0.04 1.41 1.80 2sh1A2 SER 35 H 0.08 0.17 -0.02 -0.55 8.46 8.14 2sh1A2 SER 35 HA 0.07 0.01 0.35 -0.75 4.49 4.16 2sh1A2 SER 35 HB2 0.10 0.02 -0.03 -0.04 3.95 4.01 2sh1A2 SER 35 HB3 0.08 0.03 0.03 -0.04 3.93 4.03 2sh1A2 TYR 36 H 0.20 0.15 -0.54 -0.55 8.29 7.56 2sh1A2 TYR 36 HA 0.07 0.15 0.61 -0.75 4.56 4.63 2sh1A2 TYR 36 HB2 0.04 0.01 -0.14 -0.04 3.06 2.93 2sh1A2 TYR 36 HB3 0.06 -0.03 -0.00 -0.04 2.98 2.96 2sh1A2 TYR 36 HD2 0.03 0.03 -0.15 -0.04 7.15 7.02 2sh1A2 TYR 36 HE2 0.01 0.02 -0.16 -0.04 6.85 6.68 2sh1A2 TYR 37 H -0.36 0.37 0.23 -0.55 8.29 7.98 2sh1A2 TYR 37 HA -0.13 0.09 0.33 -0.75 4.56 4.10 2sh1A2 TYR 37 HB2 -0.12 -0.11 0.08 -0.04 3.06 2.88 2sh1A2 TYR 37 HB3 -0.15 0.01 0.05 -0.04 2.98 2.85 2sh1A2 TYR 37 HD2 -0.03 0.12 0.13 -0.04 7.15 7.33 2sh1A2 TYR 37 HE2 0.00 0.07 0.06 -0.04 6.85 6.94 2sh1A2 THR 38 H -0.25 0.79 0.41 -0.55 8.28 8.68 2sh1A2 THR 38 HA -0.29 0.16 0.71 -0.75 4.39 4.21 2sh1A2 THR 38 HB -0.05 -0.02 0.17 -0.04 4.32 4.37 2sh1A2 THR 38 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 2sh1A2 ILE 39 H 0.10 0.19 0.12 -0.55 8.25 8.11 2sh1A2 ILE 39 HA 0.23 0.10 0.52 -0.75 4.18 4.29 2sh1A2 ILE 39 HB 0.08 0.05 0.07 -0.04 1.89 2.04 2sh1A2 ILE 39 HG12 0.06 -0.00 0.11 -0.04 1.49 1.61 2sh1A2 ILE 39 HG13 0.02 -0.06 0.01 -0.04 1.21 1.15 2sh1A2 ILE 39 HG23 0.18 0.01 0.08 -0.04 0.93 1.17 2sh1A2 ILE 39 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2sh1A2 ILE 40 H -0.04 -0.01 -0.43 -0.55 8.25 7.22 2sh1A2 ILE 40 HA -0.01 0.24 0.90 -0.75 4.18 4.55 2sh1A2 ILE 40 HB -0.02 -0.00 0.15 -0.04 1.89 1.98 2sh1A2 ILE 40 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.37 2sh1A2 ILE 40 HG13 -0.03 0.05 -0.15 -0.04 1.21 1.04 2sh1A2 ILE 40 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.81 2sh1A2 ILE 40 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 2sh1A2 ALA 41 H -0.09 0.46 -0.09 -0.55 8.40 8.14 2sh1A2 ALA 41 HA -0.07 0.24 0.56 -0.75 4.34 4.32 2sh1A2 ALA 41 HB3 -0.05 -0.01 -0.23 -0.04 1.41 1.09 2sh1A2 ASP 42 H -0.08 0.55 0.06 -0.55 8.40 8.38 2sh1A2 ASP 42 HA -0.06 -0.06 0.71 -0.75 4.63 4.46 2sh1A2 ASP 42 HB2 0.02 0.08 -0.32 -0.04 2.71 2.44 2sh1A2 ASP 42 HB3 -0.01 0.11 -0.03 -0.04 2.70 2.73 2sh1A2 CYS 43 H -0.10 0.49 -0.04 -0.55 8.50 8.30 2sh1A2 CYS 43 HA -0.26 0.16 0.52 -0.75 4.58 4.25 2sh1A2 CYS 43 HB2 -1.05 0.00 -0.00 -0.04 2.97 1.87 2sh1A2 CYS 43 HB3 -0.15 -0.07 0.14 -0.04 2.97 2.84 2sh1A2 CYS 44 H 0.03 0.86 0.34 -0.55 8.50 9.18 2sh1A2 CYS 44 HA 0.12 -0.11 0.85 -0.75 4.58 4.68 2sh1A2 CYS 44 HB2 0.07 -0.02 -0.32 -0.04 2.97 2.66 2sh1A2 CYS 44 HB3 0.23 0.06 -0.02 -0.04 2.97 3.20 2sh1A2 ARG 45 H 0.13 0.73 0.34 -0.55 8.46 9.11 2sh1A2 ARG 45 HA -0.12 0.10 1.02 -0.75 4.34 4.59 2sh1A2 ARG 45 HB2 -0.14 0.04 0.12 -0.04 1.90 1.88 2sh1A2 ARG 45 HB3 -0.04 0.24 0.13 -0.04 1.80 2.08 2sh1A2 ARG 45 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.54 2sh1A2 ARG 45 HG3 -0.07 -0.14 -0.09 -0.04 1.67 1.33 2sh1A2 ARG 45 HD2 -0.04 -0.05 -0.09 -0.04 3.22 3.00 2sh1A2 ARG 45 HD3 -0.08 0.03 -0.04 -0.04 3.22 3.09 2sh1A2 LYS 46 H -0.70 0.15 0.14 -0.55 8.42 7.46 2sh1A2 LYS 46 HA -1.56 0.10 0.63 -0.75 4.32 2.73 2sh1A2 LYS 46 HB2 -1.26 -0.01 0.08 -0.04 1.87 0.64 2sh1A2 LYS 46 HB3 -0.53 -0.02 0.08 -0.04 1.79 1.28 2sh1A2 LYS 46 HG2 -0.40 0.09 -0.29 -0.04 1.46 0.82 2sh1A2 LYS 46 HG3 -0.71 0.04 -0.00 -0.04 1.46 0.76 2sh1A2 LYS 46 HD2 -0.22 -0.04 -0.06 -0.04 1.69 1.33 2sh1A2 LYS 46 HD3 -0.14 0.01 -0.06 -0.04 1.68 1.45 2sh1A2 LYS 46 HE2 0.06 0.02 -0.03 -0.04 2.99 2.99 2sh1A2 LYS 46 HE3 -0.20 -0.02 -0.02 -0.04 2.99 2.71 2sh1A2 LYS 47 H -0.40 0.52 0.32 -0.55 8.42 8.30 2sh1A2 LYS 47 HA -0.14 0.05 0.57 -0.75 4.32 4.04 2sh1A2 LYS 47 HB2 -0.09 0.20 0.19 -0.04 1.87 2.14 2sh1A2 LYS 47 HB3 -0.06 -0.02 0.06 -0.04 1.79 1.72 2sh1A2 LYS 47 HG2 -0.05 0.02 -0.06 -0.04 1.46 1.33 2sh1A2 LYS 47 HG3 -0.06 -0.07 -0.16 -0.04 1.46 1.14 2sh1A2 LYS 47 HD2 0.02 -0.09 -0.28 -0.04 1.69 1.30 2sh1A2 LYS 47 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.56 2sh1A2 LYS 47 HE2 0.02 -0.02 -0.25 -0.04 2.99 2.70 2sh1A2 LYS 47 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 2sh1A2 LYS 48 H -0.13 0.30 0.16 -0.55 8.42 8.20 2sh1A2 LYS 48 HA -0.09 0.20 0.63 -0.75 4.32 4.30 2sh1A2 LYS 48 HB2 -0.08 0.02 0.10 -0.04 1.87 1.86 2sh1A2 LYS 48 HB3 -0.07 -0.01 0.06 -0.04 1.79 1.73 2sh1A2 LYS 48 HG2 -0.12 -0.01 -0.09 -0.04 1.46 1.20 2sh1A2 LYS 48 HG3 -0.18 0.18 -0.17 -0.04 1.46 1.25 2sh1A2 LYS 48 HD2 -0.08 -0.03 0.01 -0.04 1.69 1.55 2sh1A2 LYS 48 HD3 -0.12 -0.03 -0.01 -0.04 1.68 1.48 2sh1A2 LYS 48 HE2 -0.09 -0.03 0.02 -0.04 2.99 2.85 2sh1A2 LYS 48 HE3 -0.13 0.13 0.06 -0.04 2.99 3.02