============================================================================= 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 -5.028 -8.164 2.288 -99.200 -91.000 TRP6 30 1.020 -4.741 -6.340 3.816 -99.200 -91.000 TYR 36 0.840 9.700 -5.247 -6.961 -99.200 -91.000 TYR 37 0.840 6.469 -0.605 -0.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shiA6 ALA 1 HA 0.01 -0.03 0.22 -0.75 4.34 3.78 1shiA6 ALA 1 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1shiA6 ALA 2 H 0.01 0.11 0.11 -0.55 8.40 8.08 1shiA6 ALA 2 HA -0.01 0.15 0.38 -0.75 4.34 4.10 1shiA6 ALA 2 HB3 0.01 -0.00 0.15 -0.04 1.41 1.52 1shiA6 CYS 3 H -0.07 0.01 -0.04 -0.55 8.50 7.85 1shiA6 CYS 3 HA -0.08 0.20 0.73 -0.75 4.58 4.68 1shiA6 CYS 3 HB2 -0.61 -0.05 0.07 -0.04 2.97 2.34 1shiA6 CYS 3 HB3 -0.25 0.17 -0.19 -0.04 2.97 2.66 1shiA6 LYS 4 H -0.06 -0.04 0.02 -0.55 8.42 7.79 1shiA6 LYS 4 HA -0.03 -0.21 0.28 -0.75 4.32 3.61 1shiA6 LYS 4 HB2 -0.04 0.05 -0.53 -0.04 1.87 1.31 1shiA6 LYS 4 HB3 -0.05 0.18 0.09 -0.04 1.79 1.97 1shiA6 LYS 4 HG2 -0.02 -0.26 0.14 -0.04 1.46 1.28 1shiA6 LYS 4 HG3 -0.02 -0.07 -0.01 -0.04 1.46 1.33 1shiA6 LYS 4 HD2 -0.02 -0.06 0.16 -0.04 1.69 1.73 1shiA6 LYS 4 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1shiA6 LYS 4 HE2 -0.01 0.10 -0.06 -0.04 2.99 2.98 1shiA6 LYS 4 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1shiA6 CYS 5 H -0.03 0.13 0.16 -0.55 8.50 8.21 1shiA6 CYS 5 HA -0.06 0.25 0.77 -0.75 4.58 4.78 1shiA6 CYS 5 HB2 -0.01 -0.03 0.00 -0.04 2.97 2.89 1shiA6 CYS 5 HB3 -0.01 0.01 0.13 -0.04 2.97 3.07 1shiA6 ASP 6 H -0.01 0.28 0.09 -0.55 8.40 8.21 1shiA6 ASP 6 HA -0.00 0.07 0.41 -0.75 4.63 4.35 1shiA6 ASP 6 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 1shiA6 ASP 6 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 1shiA6 ASP 7 H -0.01 -0.02 -0.58 -0.55 8.40 7.25 1shiA6 ASP 7 HA -0.00 0.08 0.33 -0.75 4.63 4.28 1shiA6 ASP 7 HB2 -0.00 0.05 0.04 -0.04 2.71 2.75 1shiA6 ASP 7 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 1shiA6 GLU 8 H -0.01 0.28 -0.30 -0.55 8.60 8.03 1shiA6 GLU 8 HA -0.00 0.16 0.79 -0.75 4.29 4.49 1shiA6 GLU 8 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 1shiA6 GLU 8 HB3 -0.00 -0.00 0.12 -0.04 1.99 2.06 1shiA6 GLU 8 HG2 -0.01 0.05 -0.24 -0.04 2.34 2.10 1shiA6 GLU 8 HG3 -0.01 -0.12 0.03 -0.04 2.34 2.20 1shiA6 GLY 9 H -0.00 -0.02 -0.13 -0.55 8.43 7.73 1shiA6 GLY 9 HA2 0.00 -0.07 0.29 -0.51 4.01 3.72 1shiA6 GLY 9 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 1shiA6 PRO 10 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1shiA6 PRO 10 HB2 0.01 0.08 0.21 -0.04 2.28 2.53 1shiA6 PRO 10 HB3 0.01 -0.03 0.09 -0.04 2.02 2.06 1shiA6 PRO 10 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1shiA6 PRO 10 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 1shiA6 PRO 10 HD2 0.01 0.15 0.09 -0.04 3.68 3.88 1shiA6 PRO 10 HD3 0.01 0.03 0.16 -0.04 3.65 3.81 1shiA6 ASP 11 H 0.00 0.39 -0.15 -0.55 8.40 8.10 1shiA6 ASP 11 HA 0.00 0.01 0.26 -0.75 4.63 4.15 1shiA6 ASP 11 HB2 0.00 -0.22 0.05 -0.04 2.71 2.50 1shiA6 ASP 11 HB3 -0.00 0.04 0.10 -0.04 2.70 2.80 1shiA6 ILE 12 H 0.00 0.03 0.15 -0.55 8.25 7.88 1shiA6 ILE 12 HA 0.00 0.18 0.56 -0.75 4.18 4.17 1shiA6 ILE 12 HB 0.00 0.00 0.14 -0.04 1.89 1.99 1shiA6 ILE 12 HG12 0.00 0.04 0.08 -0.04 1.49 1.57 1shiA6 ILE 12 HG13 0.00 -0.04 0.02 -0.04 1.21 1.15 1shiA6 ILE 12 HG23 0.00 -0.02 0.02 -0.04 0.93 0.90 1shiA6 ILE 12 HD13 0.00 0.00 -0.19 -0.04 0.88 0.65 1shiA6 ARG 13 H 0.00 -0.04 -0.01 -0.55 8.46 7.86 1shiA6 ARG 13 HA 0.00 0.17 0.67 -0.75 4.34 4.42 1shiA6 ARG 13 HB2 0.00 -0.05 0.20 -0.04 1.90 2.01 1shiA6 ARG 13 HB3 0.00 0.02 0.06 -0.04 1.80 1.85 1shiA6 ARG 13 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 1shiA6 ARG 13 HG3 0.00 -0.00 -0.09 -0.04 1.67 1.53 1shiA6 ARG 13 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1shiA6 ARG 13 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1shiA6 THR 14 H 0.00 0.10 0.10 -0.55 8.28 7.93 1shiA6 THR 14 HA 0.00 0.23 0.55 -0.75 4.39 4.41 1shiA6 THR 14 HB 0.00 -0.03 0.13 -0.04 4.32 4.39 1shiA6 THR 14 HG23 0.00 0.06 -0.31 -0.04 1.22 0.93 1shiA6 ALA 15 H -0.00 0.24 0.15 -0.55 8.40 8.25 1shiA6 ALA 15 HA -0.00 0.23 0.89 -0.75 4.34 4.71 1shiA6 ALA 15 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.33 1shiA6 PRO 16 HA 0.00 0.16 0.44 -0.51 4.44 4.54 1shiA6 PRO 16 HB2 -0.00 0.06 0.07 -0.04 2.28 2.37 1shiA6 PRO 16 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 1shiA6 PRO 16 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.97 1shiA6 PRO 16 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 1shiA6 PRO 16 HD2 -0.00 0.03 0.19 -0.04 3.68 3.86 1shiA6 PRO 16 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 1shiA6 LEU 17 H -0.01 0.04 -0.77 -0.55 8.37 7.09 1shiA6 LEU 17 HA -0.01 -0.09 0.27 -0.75 4.35 3.77 1shiA6 LEU 17 HB2 0.00 0.08 -0.38 -0.04 1.64 1.30 1shiA6 LEU 17 HB3 0.00 0.02 0.24 -0.04 1.64 1.86 1shiA6 LEU 17 HG -0.02 -0.17 -0.30 -0.04 1.64 1.11 1shiA6 LEU 17 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 1shiA6 LEU 17 HD23 0.00 0.06 -0.09 -0.04 0.89 0.83 1shiA6 THR 18 H -0.01 0.02 -0.10 -0.55 8.28 7.64 1shiA6 THR 18 HA 0.01 0.27 0.59 -0.75 4.39 4.51 1shiA6 THR 18 HB -0.00 0.04 0.16 -0.04 4.32 4.48 1shiA6 THR 18 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.16 1shiA6 GLY 19 H -0.00 -0.13 -0.62 -0.55 8.43 7.13 1shiA6 GLY 19 HA2 0.06 0.23 0.73 -0.51 4.01 4.52 1shiA6 GLY 19 HA3 -0.02 0.10 0.04 -0.51 4.01 3.63 1shiA6 THR 20 H 0.06 0.37 0.01 -0.55 8.28 8.17 1shiA6 THR 20 HA 0.01 0.16 0.69 -0.75 4.39 4.49 1shiA6 THR 20 HB 0.06 0.11 0.06 -0.04 4.32 4.51 1shiA6 THR 20 HG23 -0.20 -0.01 -0.10 -0.04 1.22 0.87 1shiA6 VAL 21 H -0.06 0.39 -0.04 -0.55 8.24 7.99 1shiA6 VAL 21 HA -0.04 -0.17 0.92 -0.75 4.13 4.09 1shiA6 VAL 21 HB 0.06 0.33 0.15 -0.04 2.12 2.62 1shiA6 VAL 21 HG13 0.18 -0.04 -0.15 -0.04 0.97 0.92 1shiA6 VAL 21 HG23 -0.04 -0.07 -0.22 -0.04 0.95 0.58 1shiA6 ASP 22 H -0.10 -0.09 0.03 -0.55 8.40 7.70 1shiA6 ASP 22 HA -0.11 0.31 0.85 -0.75 4.63 4.93 1shiA6 ASP 22 HB2 -0.18 -0.16 0.07 -0.04 2.71 2.40 1shiA6 ASP 22 HB3 -0.13 0.10 0.05 -0.04 2.70 2.67 1shiA6 LEU 23 H -0.08 -0.03 -0.07 -0.55 8.37 7.63 1shiA6 LEU 23 HA -0.05 0.34 0.47 -0.75 4.35 4.35 1shiA6 LEU 23 HB2 -0.05 0.10 -0.45 -0.04 1.64 1.20 1shiA6 LEU 23 HB3 -0.04 -0.05 0.16 -0.04 1.64 1.66 1shiA6 LEU 23 HG -0.05 -0.03 0.10 -0.04 1.64 1.62 1shiA6 LEU 23 HD13 -0.05 -0.05 0.10 -0.04 0.93 0.89 1shiA6 LEU 23 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.82 1shiA6 GLY 24 H -0.05 0.20 -0.11 -0.55 8.43 7.93 1shiA6 GLY 24 HA2 -0.02 0.07 0.30 -0.51 4.01 3.85 1shiA6 GLY 24 HA3 -0.03 0.23 0.88 -0.51 4.01 4.58 1shiA6 SER 25 H -0.04 0.22 -0.22 -0.55 8.46 7.87 1shiA6 SER 25 HA -0.01 0.06 0.57 -0.75 4.49 4.35 1shiA6 SER 25 HB2 0.00 0.12 -0.12 -0.04 3.95 3.91 1shiA6 SER 25 HB3 -0.01 -0.03 -0.06 -0.04 3.93 3.79 1shiA6 CYS 26 H -0.05 0.06 -0.03 -0.55 8.50 7.93 1shiA6 CYS 26 HA -0.26 -0.08 0.32 -0.75 4.58 3.80 1shiA6 CYS 26 HB2 -0.18 0.16 -0.14 -0.04 2.97 2.78 1shiA6 CYS 26 HB3 -0.18 -0.11 0.01 -0.04 2.97 2.65 1shiA6 ASN 27 H -0.25 -0.02 0.17 -0.55 8.53 7.89 1shiA6 ASN 27 HA 0.00 0.02 0.36 -0.75 4.76 4.38 1shiA6 ASN 27 HB2 0.10 0.09 0.04 -0.04 2.88 3.06 1shiA6 ASN 27 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.87 1shiA6 ASN 27 HD21 0.47 0.23 -0.14 -0.04 7.03 7.56 1shiA6 ASN 27 HD22 -0.20 -0.05 -0.07 -0.04 7.74 7.37 1shiA6 ALA 28 H 0.08 0.03 0.16 -0.55 8.40 8.13 1shiA6 ALA 28 HA 0.13 0.09 0.40 -0.75 4.34 4.20 1shiA6 ALA 28 HB3 0.07 -0.00 0.11 -0.04 1.41 1.56 1shiA6 GLY 29 H 0.10 0.15 0.16 -0.55 8.43 8.29 1shiA6 GLY 29 HA2 -0.02 0.00 0.36 -0.51 4.01 3.84 1shiA6 GLY 29 HA3 0.01 0.15 0.63 -0.51 4.01 4.29 1shiA6 TRP 30 H 0.38 0.21 -0.41 -0.55 7.97 7.60 1shiA6 TRP 30 HA -0.00 0.15 0.76 -0.75 4.62 4.77 1shiA6 TRP 30 HB2 0.00 0.11 -0.22 -0.04 3.23 3.08 1shiA6 TRP 30 HB3 -0.00 -0.12 -0.38 -0.04 3.23 2.68 1shiA6 TRP 30 HD1 0.00 0.50 -0.46 -0.04 7.22 7.21 1shiA6 TRP 30 HE1 -0.00 0.01 -0.13 -0.04 10.20 10.04 1shiA6 TRP 30 HE3 -0.01 -0.00 -0.58 -0.04 7.59 6.95 1shiA6 TRP 30 HZ2 -0.00 0.02 -0.07 -0.04 7.44 7.35 1shiA6 TRP 30 HZ3 -0.01 0.02 -0.03 -0.04 7.13 7.06 1shiA6 TRP 30 HH2 -0.01 0.04 -0.05 -0.04 7.19 7.13 1shiA6 GLU 31 H 0.17 0.50 0.05 -0.55 8.60 8.77 1shiA6 GLU 31 HA 0.09 0.12 0.96 -0.75 4.29 4.71 1shiA6 GLU 31 HB2 0.04 0.09 0.06 -0.04 2.09 2.24 1shiA6 GLU 31 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.94 1shiA6 GLU 31 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 1shiA6 GLU 31 HG3 0.05 -0.08 0.29 -0.04 2.34 2.57 1shiA6 LYS 32 H 0.08 0.11 0.07 -0.55 8.42 8.13 1shiA6 LYS 32 HA 0.06 -0.02 0.24 -0.75 4.32 3.85 1shiA6 LYS 32 HB2 0.06 -0.05 0.08 -0.04 1.87 1.92 1shiA6 LYS 32 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1shiA6 LYS 32 HG2 0.05 -0.06 -0.35 -0.04 1.46 1.06 1shiA6 LYS 32 HG3 0.05 0.19 0.22 -0.04 1.46 1.88 1shiA6 LYS 32 HD2 0.09 0.26 -0.05 -0.04 1.69 1.94 1shiA6 LYS 32 HD3 0.07 -0.07 -0.03 -0.04 1.68 1.62 1shiA6 LYS 32 HE2 0.05 -0.04 -0.25 -0.04 2.99 2.72 1shiA6 LYS 32 HE3 0.06 -0.11 -0.49 -0.04 2.99 2.41 1shiA6 CYS 33 H 0.03 0.45 0.46 -0.55 8.50 8.89 1shiA6 CYS 33 HA 0.02 0.16 1.05 -0.75 4.58 5.06 1shiA6 CYS 33 HB2 -0.04 0.14 0.38 -0.04 2.97 3.41 1shiA6 CYS 33 HB3 -0.02 -0.44 0.22 -0.04 2.97 2.69 1shiA6 ALA 34 H 0.02 0.29 0.26 -0.55 8.40 8.43 1shiA6 ALA 34 HA 0.04 0.20 0.96 -0.75 4.34 4.79 1shiA6 ALA 34 HB3 0.06 0.00 -0.04 -0.04 1.41 1.39 1shiA6 SER 35 H 0.07 0.20 0.11 -0.55 8.46 8.28 1shiA6 SER 35 HA 0.08 0.05 0.31 -0.75 4.49 4.17 1shiA6 SER 35 HB2 0.07 0.04 0.04 -0.04 3.95 4.06 1shiA6 SER 35 HB3 0.06 0.01 0.12 -0.04 3.93 4.08 1shiA6 TYR 36 H 0.15 -0.09 -0.89 -0.55 8.29 6.91 1shiA6 TYR 36 HA 0.05 0.10 0.51 -0.75 4.56 4.47 1shiA6 TYR 36 HB2 0.02 0.06 -0.32 -0.04 3.06 2.77 1shiA6 TYR 36 HB3 0.03 -0.03 0.04 -0.04 2.98 2.97 1shiA6 TYR 36 HD2 0.01 0.02 0.01 -0.04 7.15 7.14 1shiA6 TYR 36 HE2 -0.02 -0.07 -0.07 -0.04 6.85 6.65 1shiA6 TYR 37 H 0.06 0.14 0.08 -0.55 8.29 8.01 1shiA6 TYR 37 HA -0.06 0.01 0.26 -0.75 4.56 4.03 1shiA6 TYR 37 HB2 -0.06 -0.01 -0.23 -0.04 3.06 2.72 1shiA6 TYR 37 HB3 -0.15 -0.07 -0.51 -0.04 2.98 2.21 1shiA6 TYR 37 HD2 -0.07 -0.16 -0.06 -0.04 7.15 6.82 1shiA6 TYR 37 HE2 -0.04 0.07 -0.08 -0.04 6.85 6.75 1shiA6 THR 38 H -0.51 -0.04 -0.11 -0.55 8.28 7.07 1shiA6 THR 38 HA -0.41 0.31 0.85 -0.75 4.39 4.38 1shiA6 THR 38 HB -1.11 0.08 -0.05 -0.04 4.32 3.19 1shiA6 THR 38 HG23 -0.43 -0.01 -0.19 -0.04 1.22 0.55 1shiA6 ILE 39 H -0.20 0.18 0.12 -0.55 8.25 7.79 1shiA6 ILE 39 HA 0.09 0.14 0.40 -0.75 4.18 4.06 1shiA6 ILE 39 HB -0.04 -0.03 0.08 -0.04 1.89 1.86 1shiA6 ILE 39 HG12 0.06 0.02 0.05 -0.04 1.49 1.58 1shiA6 ILE 39 HG13 0.16 0.05 0.02 -0.04 1.21 1.40 1shiA6 ILE 39 HG23 0.06 0.01 0.03 -0.04 0.93 0.98 1shiA6 ILE 39 HD13 -0.02 -0.00 0.06 -0.04 0.88 0.87 1shiA6 ILE 40 H -0.24 -0.05 -0.60 -0.55 8.25 6.81 1shiA6 ILE 40 HA -0.06 0.26 0.74 -0.75 4.18 4.36 1shiA6 ILE 40 HB -0.06 -0.00 -0.20 -0.04 1.89 1.59 1shiA6 ILE 40 HG12 -0.03 0.08 0.02 -0.04 1.49 1.53 1shiA6 ILE 40 HG13 -0.04 0.02 -0.00 -0.04 1.21 1.15 1shiA6 ILE 40 HG23 -0.09 -0.02 -0.02 -0.04 0.93 0.76 1shiA6 ILE 40 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 1shiA6 ALA 41 H -0.30 0.62 -0.14 -0.55 8.40 8.03 1shiA6 ALA 41 HA -0.05 -0.04 0.40 -0.75 4.34 3.90 1shiA6 ALA 41 HB3 -0.02 0.01 -0.14 -0.04 1.41 1.22 1shiA6 ASP 42 H 0.06 0.07 0.13 -0.55 8.40 8.11 1shiA6 ASP 42 HA 0.05 0.01 0.87 -0.75 4.63 4.80 1shiA6 ASP 42 HB2 0.02 -0.02 -0.14 -0.04 2.71 2.54 1shiA6 ASP 42 HB3 0.04 -0.05 0.07 -0.04 2.70 2.73 1shiA6 CYS 43 H 0.21 0.01 0.10 -0.55 8.50 8.28 1shiA6 CYS 43 HA -0.19 0.20 0.40 -0.75 4.58 4.24 1shiA6 CYS 43 HB2 -0.14 -0.15 -0.20 -0.04 2.97 2.44 1shiA6 CYS 43 HB3 -0.19 0.09 0.21 -0.04 2.97 3.04 1shiA6 CYS 44 H -0.02 0.29 0.19 -0.55 8.50 8.42 1shiA6 CYS 44 HA 0.10 0.26 0.57 -0.75 4.58 4.76 1shiA6 CYS 44 HB2 -0.02 -0.15 -0.00 -0.04 2.97 2.75 1shiA6 CYS 44 HB3 0.23 0.03 -0.28 -0.04 2.97 2.91 1shiA6 ARG 45 H 0.16 0.66 0.13 -0.55 8.46 8.86 1shiA6 ARG 45 HA 0.28 0.06 0.93 -0.75 4.34 4.86 1shiA6 ARG 45 HB2 0.06 -0.10 0.00 -0.04 1.90 1.81 1shiA6 ARG 45 HB3 0.05 0.05 0.18 -0.04 1.80 2.03 1shiA6 ARG 45 HG2 0.01 0.02 0.00 -0.04 1.67 1.65 1shiA6 ARG 45 HG3 0.02 0.25 0.13 -0.04 1.67 2.02 1shiA6 ARG 45 HD2 -0.04 0.07 -0.05 -0.04 3.22 3.16 1shiA6 ARG 45 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.13 1shiA6 LYS 46 H 0.11 0.13 0.08 -0.55 8.42 8.18 1shiA6 LYS 46 HA -1.64 0.04 0.29 -0.75 4.32 2.25 1shiA6 LYS 46 HB2 -0.99 -0.01 0.09 -0.04 1.87 0.92 1shiA6 LYS 46 HB3 -0.56 0.00 -0.09 -0.04 1.79 1.10 1shiA6 LYS 46 HG2 -1.03 0.05 -0.06 -0.04 1.46 0.38 1shiA6 LYS 46 HG3 -3.23 -0.01 -0.05 -0.04 1.46 -1.87 1shiA6 LYS 46 HD2 -0.36 -0.01 -0.04 -0.04 1.69 1.24 1shiA6 LYS 46 HD3 -0.37 0.01 -0.07 -0.04 1.68 1.21 1shiA6 LYS 46 HE2 -0.32 0.03 -0.07 -0.04 2.99 2.59 1shiA6 LYS 46 HE3 -0.13 -0.01 -0.05 -0.04 2.99 2.76 1shiA6 LYS 47 H -0.58 0.47 0.27 -0.55 8.42 8.02 1shiA6 LYS 47 HA -0.14 0.09 0.67 -0.75 4.32 4.19 1shiA6 LYS 47 HB2 -0.16 0.26 0.15 -0.04 1.87 2.08 1shiA6 LYS 47 HB3 -0.14 -0.06 0.28 -0.04 1.79 1.83 1shiA6 LYS 47 HG2 -0.07 -0.04 -0.00 -0.04 1.46 1.31 1shiA6 LYS 47 HG3 -0.06 0.02 0.01 -0.04 1.46 1.39 1shiA6 LYS 47 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1shiA6 LYS 47 HD3 -0.03 0.00 -0.17 -0.04 1.68 1.44 1shiA6 LYS 47 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1shiA6 LYS 47 HE3 -0.06 0.02 0.04 -0.04 2.99 2.95 1shiA6 LYS 48 H -0.16 0.40 -0.09 -0.55 8.42 8.02 1shiA6 LYS 48 HA -0.10 0.14 0.39 -0.75 4.32 4.00 1shiA6 LYS 48 HB2 -0.21 -0.06 -0.40 -0.04 1.87 1.15 1shiA6 LYS 48 HB3 -0.12 -0.01 -0.02 -0.04 1.79 1.61 1shiA6 LYS 48 HG2 -0.09 -0.04 0.01 -0.04 1.46 1.29 1shiA6 LYS 48 HG3 -0.10 0.09 0.16 -0.04 1.46 1.56 1shiA6 LYS 48 HD2 -0.23 -0.02 -0.25 -0.04 1.69 1.15 1shiA6 LYS 48 HD3 -0.14 -0.05 -0.07 -0.04 1.68 1.38 1shiA6 LYS 48 HE2 -0.09 -0.01 0.04 -0.04 2.99 2.89 1shiA6 LYS 48 HE3 -0.12 0.02 0.02 -0.04 2.99 2.87