============================================================================= 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 14.497 -3.317 0.716 -99.200 -91.000 TRP6 30 1.020 12.287 -3.310 -0.015 -99.200 -91.000 TYR 36 0.840 7.322 13.776 4.438 -99.200 -91.000 TYR 37 0.840 3.993 7.659 -0.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2sh1A7 ALA 1 HA 0.01 -0.10 0.24 -0.75 4.34 3.73 2sh1A7 ALA 1 HB3 0.01 -0.00 0.00 -0.04 1.41 1.38 2sh1A7 ALA 2 H 0.02 0.06 0.07 -0.55 8.40 8.00 2sh1A7 ALA 2 HA 0.02 0.27 0.49 -0.75 4.34 4.37 2sh1A7 ALA 2 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 2sh1A7 CYS 3 H -0.02 0.73 0.10 -0.55 8.50 8.76 2sh1A7 CYS 3 HA -0.09 0.09 0.68 -0.75 4.58 4.51 2sh1A7 CYS 3 HB2 -0.25 0.05 -0.45 -0.04 2.97 2.29 2sh1A7 CYS 3 HB3 -0.15 -0.14 -0.42 -0.04 2.97 2.22 2sh1A7 LYS 4 H 0.02 0.20 0.01 -0.55 8.42 8.10 2sh1A7 LYS 4 HA 0.01 0.08 0.58 -0.75 4.32 4.23 2sh1A7 LYS 4 HB2 0.04 0.01 0.07 -0.04 1.87 1.94 2sh1A7 LYS 4 HB3 0.08 -0.02 0.21 -0.04 1.79 2.02 2sh1A7 LYS 4 HG2 0.04 0.06 -0.04 -0.04 1.46 1.49 2sh1A7 LYS 4 HG3 0.02 0.00 0.00 -0.04 1.46 1.45 2sh1A7 LYS 4 HD2 0.02 -0.13 0.08 -0.04 1.69 1.63 2sh1A7 LYS 4 HD3 0.03 -0.00 0.06 -0.04 1.68 1.73 2sh1A7 LYS 4 HE2 0.03 -0.05 0.08 -0.04 2.99 3.00 2sh1A7 LYS 4 HE3 0.06 -0.02 0.07 -0.04 2.99 3.05 2sh1A7 CYS 5 H -0.01 0.27 0.13 -0.55 8.50 8.35 2sh1A7 CYS 5 HA 0.05 0.17 0.78 -0.75 4.58 4.82 2sh1A7 CYS 5 HB2 -0.01 -0.02 -0.48 -0.04 2.97 2.42 2sh1A7 CYS 5 HB3 -0.10 0.02 -0.38 -0.04 2.97 2.46 2sh1A7 ASP 6 H 0.04 0.12 0.16 -0.55 8.40 8.18 2sh1A7 ASP 6 HA 0.03 0.01 0.17 -0.75 4.63 4.09 2sh1A7 ASP 6 HB2 0.03 0.28 0.37 -0.04 2.71 3.35 2sh1A7 ASP 6 HB3 0.03 -0.02 0.13 -0.04 2.70 2.80 2sh1A7 ASP 7 H 0.01 0.27 0.20 -0.55 8.40 8.34 2sh1A7 ASP 7 HA 0.00 0.09 0.05 -0.75 4.63 4.02 2sh1A7 ASP 7 HB2 -0.00 -0.02 0.23 -0.04 2.71 2.88 2sh1A7 ASP 7 HB3 0.01 -0.02 0.15 -0.04 2.70 2.79 2sh1A7 GLU 8 H 0.00 0.52 -0.38 -0.55 8.60 8.20 2sh1A7 GLU 8 HA -0.02 0.09 0.64 -0.75 4.29 4.25 2sh1A7 GLU 8 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 2sh1A7 GLU 8 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2sh1A7 GLU 8 HG2 -0.03 0.02 0.03 -0.04 2.34 2.31 2sh1A7 GLU 8 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 2sh1A7 GLY 9 H -0.01 0.33 -0.20 -0.55 8.43 8.01 2sh1A7 GLY 9 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 2sh1A7 GLY 9 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 2sh1A7 PRO 10 HA 0.00 0.03 0.53 -0.51 4.44 4.49 2sh1A7 PRO 10 HB2 0.00 -0.01 0.19 -0.04 2.28 2.42 2sh1A7 PRO 10 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 2sh1A7 PRO 10 HG2 -0.00 0.44 0.21 -0.04 2.03 2.64 2sh1A7 PRO 10 HG3 -0.00 -0.05 0.12 -0.04 2.03 2.05 2sh1A7 PRO 10 HD2 -0.01 0.13 0.16 -0.04 3.68 3.92 2sh1A7 PRO 10 HD3 -0.00 0.02 0.14 -0.04 3.65 3.77 2sh1A7 ASP 11 H 0.01 0.58 -0.23 -0.55 8.40 8.21 2sh1A7 ASP 11 HA 0.01 0.04 -0.29 -0.75 4.63 3.63 2sh1A7 ASP 11 HB2 0.01 0.19 -0.20 -0.04 2.71 2.67 2sh1A7 ASP 11 HB3 0.02 -0.06 -0.10 -0.04 2.70 2.51 2sh1A7 ILE 12 H 0.01 0.25 -0.61 -0.55 8.25 7.35 2sh1A7 ILE 12 HA 0.02 0.09 0.61 -0.75 4.18 4.14 2sh1A7 ILE 12 HB 0.01 0.01 0.16 -0.04 1.89 2.03 2sh1A7 ILE 12 HG12 0.01 0.00 -0.01 -0.04 1.49 1.45 2sh1A7 ILE 12 HG13 0.01 0.01 -0.13 -0.04 1.21 1.07 2sh1A7 ILE 12 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 2sh1A7 ILE 12 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2sh1A7 ARG 13 H 0.02 0.34 0.02 -0.55 8.46 8.29 2sh1A7 ARG 13 HA 0.01 0.01 0.36 -0.75 4.34 3.97 2sh1A7 ARG 13 HB2 0.01 0.16 0.10 -0.04 1.90 2.12 2sh1A7 ARG 13 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 2sh1A7 ARG 13 HG2 0.01 0.00 0.00 -0.04 1.67 1.64 2sh1A7 ARG 13 HG3 0.01 -0.09 -0.20 -0.04 1.67 1.35 2sh1A7 ARG 13 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 2sh1A7 ARG 13 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2sh1A7 THR 14 H 0.01 0.65 0.11 -0.55 8.28 8.49 2sh1A7 THR 14 HA 0.00 0.03 0.21 -0.75 4.39 3.88 2sh1A7 THR 14 HB 0.00 -0.05 0.18 -0.04 4.32 4.41 2sh1A7 THR 14 HG23 0.00 -0.03 0.03 -0.04 1.22 1.18 2sh1A7 ALA 15 H 0.00 0.51 -0.13 -0.55 8.40 8.24 2sh1A7 ALA 15 HA -0.00 0.30 0.38 -0.75 4.34 4.26 2sh1A7 ALA 15 HB3 0.00 -0.01 -0.16 -0.04 1.41 1.20 2sh1A7 PRO 16 HA -0.02 0.10 0.60 -0.51 4.44 4.62 2sh1A7 PRO 16 HB2 -0.03 -0.04 0.16 -0.04 2.28 2.33 2sh1A7 PRO 16 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2sh1A7 PRO 16 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.95 2sh1A7 PRO 16 HG3 -0.02 0.05 -0.02 -0.04 2.03 2.00 2sh1A7 PRO 16 HD2 -0.01 0.17 -0.03 -0.04 3.68 3.77 2sh1A7 PRO 16 HD3 -0.01 0.34 0.02 -0.04 3.65 3.97 2sh1A7 LEU 17 H -0.01 0.48 -0.03 -0.55 8.37 8.27 2sh1A7 LEU 17 HA -0.01 0.06 0.57 -0.75 4.35 4.22 2sh1A7 LEU 17 HB2 -0.00 -0.01 0.17 -0.04 1.64 1.76 2sh1A7 LEU 17 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 2sh1A7 LEU 17 HG -0.00 0.15 -0.06 -0.04 1.64 1.69 2sh1A7 LEU 17 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 2sh1A7 LEU 17 HD23 0.00 0.01 -0.30 -0.04 0.89 0.57 2sh1A7 THR 18 H -0.03 0.42 0.13 -0.55 8.28 8.25 2sh1A7 THR 18 HA -0.06 0.17 0.76 -0.75 4.39 4.50 2sh1A7 THR 18 HB -0.18 -0.09 -0.03 -0.04 4.32 3.98 2sh1A7 THR 18 HG23 -0.09 -0.00 -0.15 -0.04 1.22 0.94 2sh1A7 GLY 19 H -0.02 0.07 0.15 -0.55 8.43 8.08 2sh1A7 GLY 19 HA2 0.10 0.15 0.46 -0.51 4.01 4.22 2sh1A7 GLY 19 HA3 0.00 0.02 0.17 -0.51 4.01 3.69 2sh1A7 THR 20 H 0.24 0.57 0.26 -0.55 8.28 8.81 2sh1A7 THR 20 HA 0.04 0.33 0.69 -0.75 4.39 4.69 2sh1A7 THR 20 HB 0.00 -0.10 0.02 -0.04 4.32 4.21 2sh1A7 THR 20 HG23 -0.05 0.05 -0.15 -0.04 1.22 1.03 2sh1A7 VAL 21 H -0.05 0.76 0.09 -0.55 8.24 8.48 2sh1A7 VAL 21 HA -0.14 0.04 0.53 -0.75 4.13 3.80 2sh1A7 VAL 21 HB -0.02 0.06 0.13 -0.04 2.12 2.24 2sh1A7 VAL 21 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 2sh1A7 VAL 21 HG23 -0.13 0.03 -0.19 -0.04 0.95 0.63 2sh1A7 ASP 22 H -0.06 0.76 0.33 -0.55 8.40 8.88 2sh1A7 ASP 22 HA -0.08 0.06 0.67 -0.75 4.63 4.53 2sh1A7 ASP 22 HB2 -0.04 -0.05 -0.06 -0.04 2.71 2.52 2sh1A7 ASP 22 HB3 -0.08 0.38 -0.06 -0.04 2.70 2.89 2sh1A7 LEU 23 H -0.05 0.18 0.11 -0.55 8.37 8.06 2sh1A7 LEU 23 HA -0.01 0.11 0.81 -0.75 4.35 4.50 2sh1A7 LEU 23 HB2 -0.03 -0.00 0.19 -0.04 1.64 1.76 2sh1A7 LEU 23 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 2sh1A7 LEU 23 HG -0.01 -0.01 0.01 -0.04 1.64 1.58 2sh1A7 LEU 23 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2sh1A7 LEU 23 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 2sh1A7 GLY 24 H 0.01 0.67 0.35 -0.55 8.43 8.91 2sh1A7 GLY 24 HA2 0.02 0.01 0.38 -0.51 4.01 3.90 2sh1A7 GLY 24 HA3 0.00 0.02 0.49 -0.51 4.01 4.01 2sh1A7 SER 25 H -0.02 0.62 0.06 -0.55 8.46 8.58 2sh1A7 SER 25 HA 0.00 0.09 0.60 -0.75 4.49 4.44 2sh1A7 SER 25 HB2 -0.01 -0.05 -0.03 -0.04 3.95 3.82 2sh1A7 SER 25 HB3 -0.03 0.04 0.02 -0.04 3.93 3.92 2sh1A7 CYS 26 H -0.01 0.09 0.10 -0.55 8.50 8.13 2sh1A7 CYS 26 HA -0.05 0.03 0.42 -0.75 4.58 4.22 2sh1A7 CYS 26 HB2 0.02 -0.02 0.03 -0.04 2.97 2.96 2sh1A7 CYS 26 HB3 0.01 -0.02 0.07 -0.04 2.97 2.99 2sh1A7 ASN 27 H -0.23 0.09 0.09 -0.55 8.53 7.93 2sh1A7 ASN 27 HD21 -2.15 0.02 -0.07 -0.04 7.03 4.79 2sh1A7 ASN 27 HD22 -0.64 0.01 -0.04 -0.04 7.74 7.02 2sh1A7 ASN 27 HA -0.31 0.08 0.53 -0.75 4.76 4.31 2sh1A7 ASN 27 HB2 -0.84 0.04 0.06 -0.04 2.88 2.10 2sh1A7 ASN 27 HB3 -1.53 -0.01 -0.11 -0.04 2.79 1.09 2sh1A7 ALA 28 H -0.23 0.13 0.10 -0.55 8.40 7.85 2sh1A7 ALA 28 HA -0.01 -0.00 0.25 -0.75 4.34 3.83 2sh1A7 ALA 28 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 2sh1A7 GLY 29 H 0.08 0.13 0.19 -0.55 8.43 8.28 2sh1A7 GLY 29 HA2 0.11 -0.01 0.32 -0.51 4.01 3.92 2sh1A7 GLY 29 HA3 0.15 0.03 0.38 -0.51 4.01 4.06 2sh1A7 TRP 30 H 0.32 0.44 -0.15 -0.55 7.97 8.02 2sh1A7 TRP 30 HE1 -0.01 0.01 -0.12 -0.04 10.20 10.03 2sh1A7 TRP 30 HA -0.01 0.13 0.87 -0.75 4.62 4.85 2sh1A7 TRP 30 HB2 -0.01 0.08 -0.11 -0.04 3.23 3.15 2sh1A7 TRP 30 HB3 -0.01 -0.02 -0.39 -0.04 3.23 2.76 2sh1A7 TRP 30 HD1 -0.01 0.09 -0.75 -0.04 7.22 6.51 2sh1A7 TRP 30 HE3 -0.02 0.07 -0.51 -0.04 7.59 7.09 2sh1A7 TRP 30 HZ2 -0.01 -0.00 -0.05 -0.04 7.44 7.33 2sh1A7 TRP 30 HZ3 -0.03 0.05 0.00 -0.04 7.13 7.11 2sh1A7 TRP 30 HH2 -0.02 0.03 -0.05 -0.04 7.19 7.11 2sh1A7 GLU 31 H 0.06 0.49 0.31 -0.55 8.60 8.91 2sh1A7 GLU 31 HA 0.07 0.04 0.58 -0.75 4.29 4.23 2sh1A7 GLU 31 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 2sh1A7 GLU 31 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 2sh1A7 GLU 31 HG2 0.03 -0.06 -0.03 -0.04 2.34 2.24 2sh1A7 GLU 31 HG3 0.02 0.18 -0.05 -0.04 2.34 2.45 2sh1A7 LYS 32 H 0.05 0.14 0.19 -0.55 8.42 8.25 2sh1A7 LYS 32 HA 0.06 -0.01 0.48 -0.75 4.32 4.10 2sh1A7 LYS 32 HB2 0.04 0.00 0.16 -0.04 1.87 2.03 2sh1A7 LYS 32 HB3 0.04 -0.03 -0.08 -0.04 1.79 1.68 2sh1A7 LYS 32 HG2 0.06 0.01 0.03 -0.04 1.46 1.52 2sh1A7 LYS 32 HG3 0.04 0.02 0.09 -0.04 1.46 1.57 2sh1A7 LYS 32 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 2sh1A7 LYS 32 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 2sh1A7 LYS 32 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 2sh1A7 LYS 32 HE3 0.05 0.06 0.04 -0.04 2.99 3.09 2sh1A7 CYS 33 H 0.04 0.41 0.42 -0.55 8.50 8.83 2sh1A7 CYS 33 HA 0.02 0.13 0.64 -0.75 4.58 4.61 2sh1A7 CYS 33 HB2 0.02 0.02 -0.11 -0.04 2.97 2.85 2sh1A7 CYS 33 HB3 0.01 0.03 -0.32 -0.04 2.97 2.64 2sh1A7 ALA 34 H 0.02 0.79 0.18 -0.55 8.40 8.84 2sh1A7 ALA 34 HA 0.06 0.04 0.21 -0.75 4.34 3.90 2sh1A7 ALA 34 HB3 0.07 0.01 0.13 -0.04 1.41 1.57 2sh1A7 SER 35 H 0.08 0.16 0.01 -0.55 8.46 8.16 2sh1A7 SER 35 HA 0.07 0.04 0.38 -0.75 4.49 4.23 2sh1A7 SER 35 HB2 0.08 0.05 -0.01 -0.04 3.95 4.03 2sh1A7 SER 35 HB3 0.06 0.02 0.08 -0.04 3.93 4.05 2sh1A7 TYR 36 H 0.20 0.12 -0.07 -0.55 8.29 7.98 2sh1A7 TYR 36 HA 0.07 0.19 0.67 -0.75 4.56 4.73 2sh1A7 TYR 36 HB2 0.03 0.01 -0.07 -0.04 3.06 3.00 2sh1A7 TYR 36 HB3 0.04 -0.04 0.06 -0.04 2.98 2.99 2sh1A7 TYR 36 HD2 0.03 0.00 -0.12 -0.04 7.15 7.01 2sh1A7 TYR 36 HE2 0.01 0.09 -0.11 -0.04 6.85 6.79 2sh1A7 TYR 37 H -0.15 0.62 0.35 -0.55 8.29 8.56 2sh1A7 TYR 37 HA -0.08 0.13 0.82 -0.75 4.56 4.67 2sh1A7 TYR 37 HB2 -0.06 -0.08 -0.16 -0.04 3.06 2.72 2sh1A7 TYR 37 HB3 -0.14 0.07 -0.15 -0.04 2.98 2.72 2sh1A7 TYR 37 HD2 -0.05 -0.01 -0.11 -0.04 7.15 6.95 2sh1A7 TYR 37 HE2 -0.02 0.07 -0.07 -0.04 6.85 6.80 2sh1A7 THR 38 H -0.40 0.57 0.30 -0.55 8.28 8.20 2sh1A7 THR 38 HA -0.37 0.13 0.36 -0.75 4.39 3.76 2sh1A7 THR 38 HB -0.34 0.19 -0.02 -0.04 4.32 4.11 2sh1A7 THR 38 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 2sh1A7 ILE 39 H -0.10 0.15 0.11 -0.55 8.25 7.86 2sh1A7 ILE 39 HA 0.14 0.06 0.36 -0.75 4.18 3.99 2sh1A7 ILE 39 HB 0.03 0.06 0.06 -0.04 1.89 2.00 2sh1A7 ILE 39 HG12 -0.04 0.02 0.05 -0.04 1.49 1.48 2sh1A7 ILE 39 HG13 -0.03 -0.22 0.00 -0.04 1.21 0.92 2sh1A7 ILE 39 HG23 0.03 0.02 0.09 -0.04 0.93 1.02 2sh1A7 ILE 39 HD13 -0.00 0.03 0.01 -0.04 0.88 0.87 2sh1A7 ILE 40 H -0.01 0.06 0.01 -0.55 8.25 7.75 2sh1A7 ILE 40 HA 0.08 0.24 0.93 -0.75 4.18 4.69 2sh1A7 ILE 40 HB 0.03 -0.02 0.26 -0.04 1.89 2.11 2sh1A7 ILE 40 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 2sh1A7 ILE 40 HG13 0.00 0.01 -0.01 -0.04 1.21 1.18 2sh1A7 ILE 40 HG23 0.04 0.00 -0.08 -0.04 0.93 0.86 2sh1A7 ILE 40 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 2sh1A7 ALA 41 H -0.11 0.78 0.08 -0.55 8.40 8.61 2sh1A7 ALA 41 HA -0.00 0.21 1.02 -0.75 4.34 4.81 2sh1A7 ALA 41 HB3 0.02 -0.02 -0.19 -0.04 1.41 1.18 2sh1A7 ASP 42 H 0.00 0.74 0.26 -0.55 8.40 8.86 2sh1A7 ASP 42 HA 0.04 -0.02 0.67 -0.75 4.63 4.57 2sh1A7 ASP 42 HB2 0.05 0.09 0.04 -0.04 2.71 2.85 2sh1A7 ASP 42 HB3 0.06 0.06 0.01 -0.04 2.70 2.80 2sh1A7 CYS 43 H 0.01 0.73 0.12 -0.55 8.50 8.81 2sh1A7 CYS 43 HA -0.07 0.44 1.07 -0.75 4.58 5.27 2sh1A7 CYS 43 HB2 -0.14 -0.07 0.04 -0.04 2.97 2.76 2sh1A7 CYS 43 HB3 -0.13 -0.04 -0.18 -0.04 2.97 2.58 2sh1A7 CYS 44 H 0.06 0.41 0.18 -0.55 8.50 8.60 2sh1A7 CYS 44 HA 0.09 -0.07 0.61 -0.75 4.58 4.46 2sh1A7 CYS 44 HB2 0.18 0.13 -0.53 -0.04 2.97 2.71 2sh1A7 CYS 44 HB3 0.09 -0.04 -0.13 -0.04 2.97 2.85 2sh1A7 ARG 45 H 0.10 0.76 0.17 -0.55 8.46 8.94 2sh1A7 ARG 45 HA 0.01 0.25 0.81 -0.75 4.34 4.65 2sh1A7 ARG 45 HB2 -0.14 0.07 -0.26 -0.04 1.90 1.52 2sh1A7 ARG 45 HB3 -0.03 -0.11 -0.17 -0.04 1.80 1.46 2sh1A7 ARG 45 HG2 -0.02 0.03 -0.09 -0.04 1.67 1.56 2sh1A7 ARG 45 HG3 -0.08 -0.04 -0.24 -0.04 1.67 1.26 2sh1A7 ARG 45 HD2 -0.04 -0.03 -0.15 -0.04 3.22 2.95 2sh1A7 ARG 45 HD3 -0.04 0.01 -0.12 -0.04 3.22 3.03 2sh1A7 LYS 46 H -0.82 0.40 0.04 -0.55 8.42 7.49 2sh1A7 LYS 46 HA -1.55 0.04 0.52 -0.75 4.32 2.58 2sh1A7 LYS 46 HB2 -1.62 0.06 0.14 -0.04 1.87 0.41 2sh1A7 LYS 46 HB3 -0.60 -0.00 0.20 -0.04 1.79 1.35 2sh1A7 LYS 46 HG2 -0.47 -0.01 -0.04 -0.04 1.46 0.89 2sh1A7 LYS 46 HG3 -0.98 0.02 0.00 -0.04 1.46 0.47 2sh1A7 LYS 46 HD2 -0.22 0.02 0.01 -0.04 1.69 1.46 2sh1A7 LYS 46 HD3 -0.23 -0.01 0.01 -0.04 1.68 1.41 2sh1A7 LYS 46 HE2 0.05 0.01 -0.03 -0.04 2.99 2.99 2sh1A7 LYS 46 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2sh1A7 LYS 47 H -0.35 0.35 0.31 -0.55 8.42 8.17 2sh1A7 LYS 47 HA -0.15 0.01 0.31 -0.75 4.32 3.74 2sh1A7 LYS 47 HB2 -0.13 0.08 -0.10 -0.04 1.87 1.69 2sh1A7 LYS 47 HB3 -0.08 -0.06 0.11 -0.04 1.79 1.72 2sh1A7 LYS 47 HG2 -0.05 0.03 -0.07 -0.04 1.46 1.33 2sh1A7 LYS 47 HG3 -0.07 0.00 0.08 -0.04 1.46 1.43 2sh1A7 LYS 47 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 2sh1A7 LYS 47 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 2sh1A7 LYS 47 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 2sh1A7 LYS 47 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 2sh1A7 LYS 48 H -0.08 0.12 0.01 -0.55 8.42 7.92 2sh1A7 LYS 48 HA -0.01 0.35 0.61 -0.75 4.32 4.52 2sh1A7 LYS 48 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.88 2sh1A7 LYS 48 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 2sh1A7 LYS 48 HG2 -0.07 -0.07 -0.04 -0.04 1.46 1.24 2sh1A7 LYS 48 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 2sh1A7 LYS 48 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 2sh1A7 LYS 48 HD3 0.02 0.39 0.05 -0.04 1.68 2.10 2sh1A7 LYS 48 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.79 2sh1A7 LYS 48 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91