============================================================================= 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 14.063 -3.001 2.504 -99.200 -91.000 TRP6 30 1.020 11.970 -3.100 1.484 -99.200 -91.000 TYR 36 0.840 7.105 13.615 3.974 -99.200 -91.000 TYR 37 0.840 3.626 7.617 -0.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sh1A1 ALA 1 HA 0.03 -0.08 0.23 -0.75 4.34 3.77 1sh1A1 ALA 1 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.39 1sh1A1 ALA 2 H 0.03 0.07 0.07 -0.55 8.40 8.02 1sh1A1 ALA 2 HA 0.02 0.31 0.54 -0.75 4.34 4.46 1sh1A1 ALA 2 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 1sh1A1 CYS 3 H -0.03 0.90 0.19 -0.55 8.50 9.02 1sh1A1 CYS 3 HA -0.09 0.08 0.71 -0.75 4.58 4.52 1sh1A1 CYS 3 HB2 -0.29 0.04 -0.29 -0.04 2.97 2.40 1sh1A1 CYS 3 HB3 -0.17 -0.08 -0.34 -0.04 2.97 2.34 1sh1A1 LYS 4 H -0.08 0.15 0.11 -0.55 8.42 8.05 1sh1A1 LYS 4 HA -0.03 0.22 0.60 -0.75 4.32 4.36 1sh1A1 LYS 4 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.82 1sh1A1 LYS 4 HB3 0.00 0.00 0.05 -0.04 1.79 1.80 1sh1A1 LYS 4 HG2 -0.00 0.06 -0.19 -0.04 1.46 1.29 1sh1A1 LYS 4 HG3 -0.01 -0.04 -0.17 -0.04 1.46 1.21 1sh1A1 LYS 4 HD2 0.01 0.02 -0.06 -0.04 1.69 1.61 1sh1A1 LYS 4 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.55 1sh1A1 LYS 4 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1sh1A1 LYS 4 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1sh1A1 CYS 5 H -0.02 0.41 0.20 -0.55 8.50 8.54 1sh1A1 CYS 5 HA -0.04 0.07 0.53 -0.75 4.58 4.39 1sh1A1 CYS 5 HB2 -0.02 0.06 0.07 -0.04 2.97 3.03 1sh1A1 CYS 5 HB3 -0.02 0.06 -0.46 -0.04 2.97 2.51 1sh1A1 ASP 6 H -0.01 0.38 0.23 -0.55 8.40 8.45 1sh1A1 ASP 6 HA 0.00 0.07 0.52 -0.75 4.63 4.47 1sh1A1 ASP 6 HB2 0.01 0.09 0.26 -0.04 2.71 3.03 1sh1A1 ASP 6 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 1sh1A1 ASP 7 H 0.00 0.55 0.18 -0.55 8.40 8.58 1sh1A1 ASP 7 HA 0.00 0.10 0.57 -0.75 4.63 4.54 1sh1A1 ASP 7 HB2 0.00 -0.02 0.42 -0.04 2.71 3.07 1sh1A1 ASP 7 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 1sh1A1 GLU 8 H -0.00 0.57 -0.17 -0.55 8.60 8.45 1sh1A1 GLU 8 HA -0.01 0.05 0.52 -0.75 4.29 4.10 1sh1A1 GLU 8 HB2 -0.01 0.18 0.06 -0.04 2.09 2.29 1sh1A1 GLU 8 HB3 -0.01 -0.04 0.19 -0.04 1.99 2.09 1sh1A1 GLU 8 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1sh1A1 GLU 8 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.30 1sh1A1 GLY 9 H -0.02 0.48 -0.09 -0.55 8.43 8.25 1sh1A1 GLY 9 HA2 -0.01 0.08 0.41 -0.51 4.01 3.98 1sh1A1 GLY 9 HA3 -0.02 -0.00 0.19 -0.51 4.01 3.67 1sh1A1 PRO 10 HA -0.02 0.12 0.14 -0.51 4.44 4.17 1sh1A1 PRO 10 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 1sh1A1 PRO 10 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 1sh1A1 PRO 10 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 1sh1A1 PRO 10 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 1sh1A1 PRO 10 HD2 -0.02 0.08 0.14 -0.04 3.68 3.84 1sh1A1 PRO 10 HD3 -0.01 0.13 0.22 -0.04 3.65 3.94 1sh1A1 ASP 11 H -0.03 0.14 -0.77 -0.55 8.40 7.19 1sh1A1 ASP 11 HA -0.03 0.13 0.08 -0.75 4.63 4.05 1sh1A1 ASP 11 HB2 -0.05 0.01 0.06 -0.04 2.71 2.69 1sh1A1 ASP 11 HB3 -0.05 0.01 0.12 -0.04 2.70 2.73 1sh1A1 ILE 12 H -0.02 0.55 -0.07 -0.55 8.25 8.15 1sh1A1 ILE 12 HA -0.03 0.03 0.35 -0.75 4.18 3.78 1sh1A1 ILE 12 HB -0.02 0.02 0.11 -0.04 1.89 1.97 1sh1A1 ILE 12 HG12 -0.01 -0.04 -0.14 -0.04 1.49 1.25 1sh1A1 ILE 12 HG13 -0.02 0.02 -0.18 -0.04 1.21 0.99 1sh1A1 ILE 12 HG23 -0.01 0.04 -0.26 -0.04 0.93 0.66 1sh1A1 ILE 12 HD13 -0.01 0.04 -0.17 -0.04 0.88 0.70 1sh1A1 ARG 13 H -0.03 0.52 0.38 -0.55 8.46 8.78 1sh1A1 ARG 13 HA -0.02 0.11 0.71 -0.75 4.34 4.39 1sh1A1 ARG 13 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.88 1sh1A1 ARG 13 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.76 1sh1A1 ARG 13 HG2 -0.05 0.28 0.13 -0.04 1.67 2.00 1sh1A1 ARG 13 HG3 -0.05 -0.02 0.07 -0.04 1.67 1.62 1sh1A1 ARG 13 HD2 -0.05 -0.05 0.00 -0.04 3.22 3.09 1sh1A1 ARG 13 HD3 -0.03 -0.02 0.04 -0.04 3.22 3.16 1sh1A1 THR 14 H -0.02 0.05 0.03 -0.55 8.28 7.79 1sh1A1 THR 14 HA -0.01 0.18 0.82 -0.75 4.39 4.63 1sh1A1 THR 14 HB -0.01 0.01 0.07 -0.04 4.32 4.35 1sh1A1 THR 14 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1sh1A1 ALA 15 H -0.01 0.28 0.13 -0.55 8.40 8.25 1sh1A1 ALA 15 HA -0.01 0.15 0.53 -0.75 4.34 4.26 1sh1A1 ALA 15 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.39 1sh1A1 PRO 16 HA -0.01 0.14 0.67 -0.51 4.44 4.73 1sh1A1 PRO 16 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.20 1sh1A1 PRO 16 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 1sh1A1 PRO 16 HG2 -0.00 0.05 0.06 -0.04 2.03 2.09 1sh1A1 PRO 16 HG3 -0.00 0.09 0.06 -0.04 2.03 2.13 1sh1A1 PRO 16 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 1sh1A1 PRO 16 HD3 -0.01 0.17 -0.01 -0.04 3.65 3.77 1sh1A1 LEU 17 H -0.00 0.11 -0.22 -0.55 8.37 7.71 1sh1A1 LEU 17 HA -0.01 0.17 0.51 -0.75 4.35 4.26 1sh1A1 LEU 17 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.64 1sh1A1 LEU 17 HB3 0.00 0.06 -0.04 -0.04 1.64 1.63 1sh1A1 LEU 17 HG 0.00 -0.09 -0.12 -0.04 1.64 1.39 1sh1A1 LEU 17 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1sh1A1 LEU 17 HD23 0.01 0.01 -0.32 -0.04 0.89 0.55 1sh1A1 THR 18 H -0.02 0.32 0.03 -0.55 8.28 8.06 1sh1A1 THR 18 HA -0.01 0.11 0.49 -0.75 4.39 4.23 1sh1A1 THR 18 HB -0.04 -0.03 -0.04 -0.04 4.32 4.18 1sh1A1 THR 18 HG23 -0.02 0.06 -0.01 -0.04 1.22 1.20 1sh1A1 GLY 19 H -0.02 0.19 0.21 -0.55 8.43 8.26 1sh1A1 GLY 19 HA2 0.05 0.07 0.37 -0.51 4.01 3.98 1sh1A1 GLY 19 HA3 -0.01 -0.06 0.13 -0.51 4.01 3.55 1sh1A1 THR 20 H 0.22 0.71 0.36 -0.55 8.28 9.02 1sh1A1 THR 20 HA 0.06 0.36 0.84 -0.75 4.39 4.90 1sh1A1 THR 20 HB 0.26 -0.08 0.07 -0.04 4.32 4.53 1sh1A1 THR 20 HG23 0.05 0.04 -0.02 -0.04 1.22 1.25 1sh1A1 VAL 21 H 0.01 0.69 0.16 -0.55 8.24 8.54 1sh1A1 VAL 21 HA -0.03 0.07 0.61 -0.75 4.13 4.03 1sh1A1 VAL 21 HB 0.03 0.08 0.16 -0.04 2.12 2.35 1sh1A1 VAL 21 HG13 0.11 -0.03 -0.18 -0.04 0.97 0.83 1sh1A1 VAL 21 HG23 0.05 0.04 -0.16 -0.04 0.95 0.84 1sh1A1 ASP 22 H -0.03 0.76 0.38 -0.55 8.40 8.96 1sh1A1 ASP 22 HA -0.15 0.05 0.79 -0.75 4.63 4.57 1sh1A1 ASP 22 HB2 -0.07 0.01 0.07 -0.04 2.71 2.68 1sh1A1 ASP 22 HB3 -0.17 0.18 0.09 -0.04 2.70 2.76 1sh1A1 LEU 23 H -0.09 0.11 0.15 -0.55 8.37 8.00 1sh1A1 LEU 23 HA -0.01 0.13 0.73 -0.75 4.35 4.44 1sh1A1 LEU 23 HB2 -0.05 -0.03 0.15 -0.04 1.64 1.67 1sh1A1 LEU 23 HB3 -0.02 0.01 0.00 -0.04 1.64 1.59 1sh1A1 LEU 23 HG -0.03 0.01 -0.05 -0.04 1.64 1.53 1sh1A1 LEU 23 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 1sh1A1 LEU 23 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 1sh1A1 GLY 24 H 0.01 0.72 0.27 -0.55 8.43 8.89 1sh1A1 GLY 24 HA2 0.03 -0.01 0.36 -0.51 4.01 3.87 1sh1A1 GLY 24 HA3 0.00 0.01 0.60 -0.51 4.01 4.11 1sh1A1 SER 25 H -0.02 0.58 0.04 -0.55 8.46 8.51 1sh1A1 SER 25 HA 0.02 0.15 0.45 -0.75 4.49 4.35 1sh1A1 SER 25 HB2 0.00 -0.03 -0.07 -0.04 3.95 3.81 1sh1A1 SER 25 HB3 -0.01 0.05 0.00 -0.04 3.93 3.93 1sh1A1 CYS 26 H 0.00 0.17 0.13 -0.55 8.50 8.25 1sh1A1 CYS 26 HA -0.08 0.13 0.78 -0.75 4.58 4.66 1sh1A1 CYS 26 HB2 0.05 -0.03 0.02 -0.04 2.97 2.97 1sh1A1 CYS 26 HB3 0.11 0.21 -0.03 -0.04 2.97 3.23 1sh1A1 ASN 27 H -0.10 0.11 0.12 -0.55 8.53 8.11 1sh1A1 ASN 27 HD21 -0.25 0.00 -0.02 -0.04 7.03 6.73 1sh1A1 ASN 27 HD22 0.03 -0.00 0.02 -0.04 7.74 7.74 1sh1A1 ASN 27 HA -0.03 0.10 0.37 -0.75 4.76 4.45 1sh1A1 ASN 27 HB2 -0.35 0.02 0.03 -0.04 2.88 2.55 1sh1A1 ASN 27 HB3 -0.62 0.02 0.01 -0.04 2.79 2.16 1sh1A1 ALA 28 H 0.07 0.12 0.14 -0.55 8.40 8.18 1sh1A1 ALA 28 HA 0.10 0.02 0.53 -0.75 4.34 4.24 1sh1A1 ALA 28 HB3 0.07 0.02 0.14 -0.04 1.41 1.61 1sh1A1 GLY 29 H 0.10 0.14 0.20 -0.55 8.43 8.32 1sh1A1 GLY 29 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1sh1A1 GLY 29 HA3 0.03 0.10 0.48 -0.51 4.01 4.11 1sh1A1 TRP 30 H 0.36 0.55 -0.29 -0.55 7.97 8.05 1sh1A1 TRP 30 HE1 -0.00 0.02 -0.08 -0.04 10.20 10.10 1sh1A1 TRP 30 HA -0.01 0.27 0.73 -0.75 4.62 4.86 1sh1A1 TRP 30 HB2 -0.00 0.03 0.09 -0.04 3.23 3.30 1sh1A1 TRP 30 HB3 -0.01 -0.08 -0.14 -0.04 3.23 2.96 1sh1A1 TRP 30 HD1 -0.00 0.24 -0.48 -0.04 7.22 6.94 1sh1A1 TRP 30 HE3 -0.01 -0.10 -0.49 -0.04 7.59 6.95 1sh1A1 TRP 30 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.37 1sh1A1 TRP 30 HZ3 -0.02 0.08 0.02 -0.04 7.13 7.17 1sh1A1 TRP 30 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 1sh1A1 GLU 31 H 0.05 0.69 0.29 -0.55 8.60 9.09 1sh1A1 GLU 31 HA 0.08 0.09 0.74 -0.75 4.29 4.44 1sh1A1 GLU 31 HB2 0.02 0.01 0.01 -0.04 2.09 2.08 1sh1A1 GLU 31 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1sh1A1 GLU 31 HG2 0.02 0.10 -0.03 -0.04 2.34 2.38 1sh1A1 GLU 31 HG3 0.03 -0.04 0.09 -0.04 2.34 2.38 1sh1A1 LYS 32 H 0.05 0.13 0.15 -0.55 8.42 8.20 1sh1A1 LYS 32 HA 0.06 0.11 0.47 -0.75 4.32 4.19 1sh1A1 LYS 32 HB2 0.04 -0.01 0.16 -0.04 1.87 2.02 1sh1A1 LYS 32 HB3 0.04 -0.06 -0.03 -0.04 1.79 1.70 1sh1A1 LYS 32 HG2 0.05 0.08 -0.02 -0.04 1.46 1.53 1sh1A1 LYS 32 HG3 0.05 -0.02 0.09 -0.04 1.46 1.55 1sh1A1 LYS 32 HD2 0.04 -0.02 0.05 -0.04 1.69 1.71 1sh1A1 LYS 32 HD3 0.05 -0.02 0.07 -0.04 1.68 1.73 1sh1A1 LYS 32 HE2 0.04 -0.01 0.03 -0.04 2.99 3.00 1sh1A1 LYS 32 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1sh1A1 CYS 33 H 0.03 0.60 0.37 -0.55 8.50 8.96 1sh1A1 CYS 33 HA 0.00 0.15 0.77 -0.75 4.58 4.75 1sh1A1 CYS 33 HB2 0.01 0.04 -0.23 -0.04 2.97 2.75 1sh1A1 CYS 33 HB3 -0.03 -0.01 -0.34 -0.04 2.97 2.55 1sh1A1 ALA 34 H -0.02 0.48 0.06 -0.55 8.40 8.37 1sh1A1 ALA 34 HA 0.02 0.03 0.32 -0.75 4.34 3.96 1sh1A1 ALA 34 HB3 -0.06 0.06 0.21 -0.04 1.41 1.58 1sh1A1 SER 35 H 0.05 0.16 -0.03 -0.55 8.46 8.09 1sh1A1 SER 35 HA 0.06 0.02 0.40 -0.75 4.49 4.22 1sh1A1 SER 35 HB2 0.07 0.05 -0.03 -0.04 3.95 4.00 1sh1A1 SER 35 HB3 0.05 0.01 0.07 -0.04 3.93 4.02 1sh1A1 TYR 36 H 0.17 0.10 -0.14 -0.55 8.29 7.86 1sh1A1 TYR 36 HA 0.06 0.16 0.55 -0.75 4.56 4.58 1sh1A1 TYR 36 HB2 0.03 0.02 -0.04 -0.04 3.06 3.04 1sh1A1 TYR 36 HB3 0.04 -0.05 0.03 -0.04 2.98 2.97 1sh1A1 TYR 36 HD2 0.04 0.00 -0.06 -0.04 7.15 7.08 1sh1A1 TYR 36 HE2 0.01 0.13 -0.18 -0.04 6.85 6.78 1sh1A1 TYR 37 H -0.20 0.43 0.19 -0.55 8.29 8.17 1sh1A1 TYR 37 HA -0.24 0.12 0.76 -0.75 4.56 4.44 1sh1A1 TYR 37 HB2 -0.09 -0.07 -0.06 -0.04 3.06 2.80 1sh1A1 TYR 37 HB3 -0.14 0.10 0.07 -0.04 2.98 2.96 1sh1A1 TYR 37 HD2 -0.08 0.02 -0.03 -0.04 7.15 7.02 1sh1A1 TYR 37 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.72 1sh1A1 THR 38 H -0.14 0.51 0.28 -0.55 8.28 8.38 1sh1A1 THR 38 HA -0.33 0.17 0.82 -0.75 4.39 4.29 1sh1A1 THR 38 HB -0.14 -0.04 0.07 -0.04 4.32 4.17 1sh1A1 THR 38 HG23 -0.49 0.01 -0.12 -0.04 1.22 0.57 1sh1A1 ILE 39 H -0.00 0.15 0.12 -0.55 8.25 7.96 1sh1A1 ILE 39 HA 0.24 0.06 0.40 -0.75 4.18 4.13 1sh1A1 ILE 39 HB 0.06 0.06 0.06 -0.04 1.89 2.02 1sh1A1 ILE 39 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 1sh1A1 ILE 39 HG13 0.02 -0.22 0.02 -0.04 1.21 0.99 1sh1A1 ILE 39 HG23 0.05 0.01 0.10 -0.04 0.93 1.05 1sh1A1 ILE 39 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 1sh1A1 ILE 40 H 0.05 0.06 -0.03 -0.55 8.25 7.77 1sh1A1 ILE 40 HA 0.10 0.27 1.01 -0.75 4.18 4.80 1sh1A1 ILE 40 HB 0.03 -0.04 0.29 -0.04 1.89 2.13 1sh1A1 ILE 40 HG12 0.02 0.02 0.03 -0.04 1.49 1.52 1sh1A1 ILE 40 HG13 0.03 -0.08 0.05 -0.04 1.21 1.16 1sh1A1 ILE 40 HG23 0.03 0.01 -0.04 -0.04 0.93 0.89 1sh1A1 ILE 40 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 1sh1A1 ALA 41 H 0.09 0.78 -0.00 -0.55 8.40 8.72 1sh1A1 ALA 41 HA 0.04 0.20 0.89 -0.75 4.34 4.73 1sh1A1 ALA 41 HB3 0.05 -0.03 -0.14 -0.04 1.41 1.25 1sh1A1 ASP 42 H 0.04 0.78 0.28 -0.55 8.40 8.95 1sh1A1 ASP 42 HA 0.07 -0.05 0.76 -0.75 4.63 4.66 1sh1A1 ASP 42 HB2 0.07 0.06 -0.01 -0.04 2.71 2.79 1sh1A1 ASP 42 HB3 0.12 0.05 0.00 -0.04 2.70 2.84 1sh1A1 CYS 43 H -0.02 0.65 0.12 -0.55 8.50 8.71 1sh1A1 CYS 43 HA -0.06 0.34 0.95 -0.75 4.58 5.06 1sh1A1 CYS 43 HB2 -0.14 -0.14 0.16 -0.04 2.97 2.81 1sh1A1 CYS 43 HB3 -0.14 -0.02 -0.19 -0.04 2.97 2.58 1sh1A1 CYS 44 H 0.08 0.76 0.32 -0.55 8.50 9.11 1sh1A1 CYS 44 HA 0.12 0.08 0.79 -0.75 4.58 4.81 1sh1A1 CYS 44 HB2 0.14 0.05 -0.06 -0.04 2.97 3.06 1sh1A1 CYS 44 HB3 0.47 -0.04 -0.22 -0.04 2.97 3.14 1sh1A1 ARG 45 H 0.12 0.78 0.20 -0.55 8.46 9.01 1sh1A1 ARG 45 HA -0.05 0.09 0.70 -0.75 4.34 4.32 1sh1A1 ARG 45 HB2 -0.02 -0.01 -0.04 -0.04 1.90 1.78 1sh1A1 ARG 45 HB3 0.00 0.11 0.10 -0.04 1.80 1.97 1sh1A1 ARG 45 HG2 -0.06 -0.07 -0.08 -0.04 1.67 1.42 1sh1A1 ARG 45 HG3 -0.12 0.10 -0.40 -0.04 1.67 1.21 1sh1A1 ARG 45 HD2 -0.03 0.05 -0.02 -0.04 3.22 3.18 1sh1A1 ARG 45 HD3 -0.05 -0.08 -0.06 -0.04 3.22 2.99 1sh1A1 LYS 46 H -0.70 0.21 0.03 -0.55 8.42 7.41 1sh1A1 LYS 46 HA -0.94 0.29 0.77 -0.75 4.32 3.68 1sh1A1 LYS 46 HB2 -2.84 -0.02 0.07 -0.04 1.87 -0.97 1sh1A1 LYS 46 HB3 -0.82 -0.01 0.17 -0.04 1.79 1.10 1sh1A1 LYS 46 HG2 -0.49 -0.01 -0.16 -0.04 1.46 0.76 1sh1A1 LYS 46 HG3 -1.00 0.07 -0.06 -0.04 1.46 0.43 1sh1A1 LYS 46 HD2 -0.30 -0.01 -0.03 -0.04 1.69 1.30 1sh1A1 LYS 46 HD3 -0.31 -0.02 -0.02 -0.04 1.68 1.29 1sh1A1 LYS 46 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1sh1A1 LYS 46 HE3 -0.14 -0.01 -0.07 -0.04 2.99 2.72 1sh1A1 LYS 47 H -0.26 0.57 0.31 -0.55 8.42 8.49 1sh1A1 LYS 47 HA -0.15 0.08 0.77 -0.75 4.32 4.27 1sh1A1 LYS 47 HB2 -0.08 -0.06 0.07 -0.04 1.87 1.76 1sh1A1 LYS 47 HB3 -0.10 0.00 -0.08 -0.04 1.79 1.57 1sh1A1 LYS 47 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 1sh1A1 LYS 47 HG3 -0.07 0.08 0.14 -0.04 1.46 1.57 1sh1A1 LYS 47 HD2 -0.06 -0.05 -0.39 -0.04 1.69 1.15 1sh1A1 LYS 47 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.51 1sh1A1 LYS 47 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1sh1A1 LYS 47 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.89 1sh1A1 LYS 48 H -0.10 0.17 0.00 -0.55 8.42 7.94 1sh1A1 LYS 48 HA -0.06 0.21 0.63 -0.75 4.32 4.34 1sh1A1 LYS 48 HB2 -0.06 0.01 0.08 -0.04 1.87 1.86 1sh1A1 LYS 48 HB3 -0.04 0.01 0.06 -0.04 1.79 1.77 1sh1A1 LYS 48 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.36 1sh1A1 LYS 48 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 1sh1A1 LYS 48 HD2 -0.09 0.01 -0.10 -0.04 1.69 1.46 1sh1A1 LYS 48 HD3 -0.12 0.05 -0.41 -0.04 1.68 1.15 1sh1A1 LYS 48 HE2 -0.11 -0.05 -0.07 -0.04 2.99 2.72 1sh1A1 LYS 48 HE3 -0.09 0.00 -0.06 -0.04 2.99 2.80