============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 23 1.040 41.282 -1.575 2.809 -99.200 -91.000 TRP6 23 1.020 43.336 -1.691 3.874 -99.200 -91.000 PHE 24 1.000 46.898 3.696 -0.449 -99.200 -91.000 TYR 25 0.840 46.350 -5.500 1.117 -99.200 -91.000 TRP 33 1.040 39.515 -4.525 5.402 -99.200 -91.000 TRP6 33 1.020 38.760 -2.358 5.635 -99.200 -91.000 HIS 34 0.900 32.457 -9.991 1.047 -99.200 -91.000 HIS 39 0.900 31.546 -0.888 -10.094 -99.200 -91.000 TRP 45 1.040 41.744 -2.478 -5.186 -99.200 -91.000 TRP6 45 1.020 41.260 -3.218 -7.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA16 GLY 1 HA2 -0.44 -0.06 0.21 -0.51 4.01 3.21 1apfA16 GLY 1 HA3 -0.30 -0.03 0.12 -0.51 4.01 3.29 1apfA16 VAL 2 H -0.23 0.10 0.11 -0.55 8.24 7.66 1apfA16 VAL 2 HA -0.06 0.22 0.82 -0.75 4.13 4.35 1apfA16 VAL 2 HB -0.07 -0.06 0.08 -0.04 2.12 2.04 1apfA16 VAL 2 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 1apfA16 VAL 2 HG23 -0.10 0.00 -0.03 -0.04 0.95 0.78 1apfA16 PRO 3 HA 0.04 0.16 0.82 -0.51 4.44 4.95 1apfA16 PRO 3 HB2 0.04 -0.12 0.05 -0.04 2.28 2.20 1apfA16 PRO 3 HB3 0.05 0.13 0.16 -0.04 2.02 2.31 1apfA16 PRO 3 HG2 0.01 -0.03 0.22 -0.04 2.03 2.19 1apfA16 PRO 3 HG3 0.01 0.01 0.14 -0.04 2.03 2.15 1apfA16 PRO 3 HD2 -0.02 0.05 0.29 -0.04 3.68 3.96 1apfA16 PRO 3 HD3 -0.00 0.24 0.22 -0.04 3.65 4.07 1apfA16 CYS 4 H 0.05 0.19 -0.03 -0.55 8.50 8.17 1apfA16 CYS 4 HA 0.02 0.17 0.81 -0.75 4.58 4.83 1apfA16 CYS 4 HB2 0.03 0.09 0.07 -0.04 2.97 3.12 1apfA16 CYS 4 HB3 0.02 0.01 -0.04 -0.04 2.97 2.92 1apfA16 LEU 5 H 0.03 0.10 0.14 -0.55 8.37 8.10 1apfA16 LEU 5 HA 0.04 0.18 0.72 -0.75 4.35 4.54 1apfA16 LEU 5 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 1apfA16 LEU 5 HB3 0.03 -0.03 0.06 -0.04 1.64 1.66 1apfA16 LEU 5 HG 0.04 0.00 0.07 -0.04 1.64 1.71 1apfA16 LEU 5 HD13 0.03 0.03 -0.00 -0.04 0.93 0.94 1apfA16 LEU 5 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 1apfA16 CYS 6 H 0.05 0.17 0.13 -0.55 8.50 8.30 1apfA16 CYS 6 HA 0.05 0.22 0.80 -0.75 4.58 4.89 1apfA16 CYS 6 HB2 0.05 -0.12 0.02 -0.04 2.97 2.88 1apfA16 CYS 6 HB3 0.04 -0.04 -0.30 -0.04 2.97 2.62 1apfA16 ASP 7 H 0.02 0.22 0.18 -0.55 8.40 8.28 1apfA16 ASP 7 HA 0.10 0.18 0.68 -0.75 4.63 4.83 1apfA16 ASP 7 HB2 0.13 -0.03 0.14 -0.04 2.71 2.91 1apfA16 ASP 7 HB3 -0.03 0.00 0.27 -0.04 2.70 2.91 1apfA16 SER 8 H 0.03 0.25 0.23 -0.55 8.46 8.41 1apfA16 SER 8 HA 0.04 0.08 0.41 -0.75 4.49 4.27 1apfA16 SER 8 HB2 0.04 0.04 0.02 -0.04 3.95 4.01 1apfA16 SER 8 HB3 0.04 0.01 0.08 -0.04 3.93 4.01 1apfA16 ASP 9 H 0.04 -0.14 -0.41 -0.55 8.40 7.34 1apfA16 ASP 9 HA 0.04 0.10 0.33 -0.75 4.63 4.34 1apfA16 ASP 9 HB2 0.05 -0.03 0.10 -0.04 2.71 2.79 1apfA16 ASP 9 HB3 0.04 0.01 0.01 -0.04 2.70 2.72 1apfA16 GLY 10 H 0.04 0.09 -0.24 -0.55 8.43 7.77 1apfA16 GLY 10 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 1apfA16 GLY 10 HA3 0.03 0.09 0.30 -0.51 4.01 3.93 1apfA16 PRO 11 HA 0.02 0.15 0.56 -0.51 4.44 4.65 1apfA16 PRO 11 HB2 0.01 -0.00 0.20 -0.04 2.28 2.45 1apfA16 PRO 11 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1apfA16 PRO 11 HG2 0.02 0.04 -0.04 -0.04 2.03 2.00 1apfA16 PRO 11 HG3 0.02 -0.00 0.06 -0.04 2.03 2.07 1apfA16 PRO 11 HD2 0.02 0.12 0.14 -0.04 3.68 3.92 1apfA16 PRO 11 HD3 0.02 0.08 0.14 -0.04 3.65 3.86 1apfA16 ARG 12 H 0.02 0.49 -0.93 -0.55 8.46 7.48 1apfA16 ARG 12 HA 0.01 0.10 0.59 -0.75 4.34 4.29 1apfA16 ARG 12 HB2 0.02 0.29 0.05 -0.04 1.90 2.22 1apfA16 ARG 12 HB3 0.01 -0.04 -0.05 -0.04 1.80 1.68 1apfA16 ARG 12 HG2 0.02 0.00 -0.03 -0.04 1.67 1.62 1apfA16 ARG 12 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.58 1apfA16 ARG 12 HD2 0.02 -0.13 -0.40 -0.04 3.22 2.67 1apfA16 ARG 12 HD3 0.02 0.14 -0.07 -0.04 3.22 3.27 1apfA16 PRO 13 HA 0.01 0.06 0.50 -0.51 4.44 4.50 1apfA16 PRO 13 HB2 0.01 -0.00 0.21 -0.04 2.28 2.45 1apfA16 PRO 13 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1apfA16 PRO 13 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1apfA16 PRO 13 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1apfA16 PRO 13 HD2 0.01 0.10 0.15 -0.04 3.68 3.90 1apfA16 PRO 13 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 1apfA16 ARG 14 H 0.01 0.74 -0.32 -0.55 8.46 8.34 1apfA16 ARG 14 HA 0.01 -0.05 0.44 -0.75 4.34 3.98 1apfA16 ARG 14 HB2 0.01 -0.00 -0.06 -0.04 1.90 1.81 1apfA16 ARG 14 HB3 0.01 0.12 0.05 -0.04 1.80 1.94 1apfA16 ARG 14 HG2 0.01 -0.11 -0.58 -0.04 1.67 0.95 1apfA16 ARG 14 HG3 0.02 0.15 -0.09 -0.04 1.67 1.70 1apfA16 ARG 14 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 1apfA16 ARG 14 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 1apfA16 GLY 15 H 0.01 0.11 0.10 -0.55 8.43 8.11 1apfA16 GLY 15 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 1apfA16 GLY 15 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1apfA16 ASN 16 H 0.02 -0.10 -0.38 -0.55 8.53 7.52 1apfA16 ASN 16 HA 0.02 0.24 0.36 -0.75 4.76 4.63 1apfA16 ASN 16 HB2 0.01 0.03 0.08 -0.04 2.88 2.97 1apfA16 ASN 16 HB3 0.01 -0.12 -0.00 -0.04 2.79 2.64 1apfA16 ASN 16 HD21 0.02 0.42 -0.11 -0.04 7.03 7.32 1apfA16 ASN 16 HD22 0.02 -0.14 -0.09 -0.04 7.74 7.48 1apfA16 THR 17 H 0.02 -0.01 -0.16 -0.55 8.28 7.57 1apfA16 THR 17 HA 0.02 0.17 0.72 -0.75 4.39 4.54 1apfA16 THR 17 HB 0.01 0.01 -0.03 -0.04 4.32 4.27 1apfA16 THR 17 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.10 1apfA16 LEU 18 H 0.02 0.12 0.04 -0.55 8.37 8.00 1apfA16 LEU 18 HA 0.04 0.06 0.29 -0.75 4.35 3.98 1apfA16 LEU 18 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.52 1apfA16 LEU 18 HB3 0.03 0.04 0.12 -0.04 1.64 1.79 1apfA16 LEU 18 HG 0.03 0.03 0.10 -0.04 1.64 1.76 1apfA16 LEU 18 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 1apfA16 LEU 18 HD23 0.06 0.02 -0.01 -0.04 0.89 0.91 1apfA16 SER 19 H 0.04 0.15 -0.24 -0.55 8.46 7.87 1apfA16 SER 19 HA 0.05 0.11 0.54 -0.75 4.49 4.43 1apfA16 SER 19 HB2 0.04 0.10 -0.03 -0.04 3.95 4.01 1apfA16 SER 19 HB3 0.06 -0.12 0.19 -0.04 3.93 4.01 1apfA16 GLY 20 H 0.08 0.41 -0.54 -0.55 8.43 7.82 1apfA16 GLY 20 HA2 0.16 -0.12 0.34 -0.51 4.01 3.88 1apfA16 GLY 20 HA3 0.19 0.27 0.79 -0.51 4.01 4.75 1apfA16 ILE 21 H 0.52 0.52 0.29 -0.55 8.25 9.03 1apfA16 ILE 21 HA 0.08 0.12 0.75 -0.75 4.18 4.37 1apfA16 ILE 21 HB 0.55 -0.09 -0.09 -0.04 1.89 2.22 1apfA16 ILE 21 HG12 0.25 -0.14 -0.55 -0.04 1.49 1.01 1apfA16 ILE 21 HG13 0.26 0.01 -0.18 -0.04 1.21 1.25 1apfA16 ILE 21 HG23 -0.40 0.08 -0.24 -0.04 0.93 0.33 1apfA16 ILE 21 HD13 0.03 0.04 -0.40 -0.04 0.88 0.51 1apfA16 LEU 22 H -0.09 0.73 0.25 -0.55 8.37 8.72 1apfA16 LEU 22 HA 0.07 0.06 0.40 -0.75 4.35 4.13 1apfA16 LEU 22 HB2 0.03 0.12 -0.15 -0.04 1.64 1.61 1apfA16 LEU 22 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.59 1apfA16 LEU 22 HG -0.18 -0.03 0.19 -0.04 1.64 1.58 1apfA16 LEU 22 HD13 -0.10 0.04 -0.23 -0.04 0.93 0.60 1apfA16 LEU 22 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 1apfA16 TRP 23 H 0.25 0.51 -0.07 -0.55 7.97 8.11 1apfA16 TRP 23 HA 0.02 0.12 1.00 -0.75 4.62 5.01 1apfA16 TRP 23 HB2 0.04 0.10 0.09 -0.04 3.23 3.42 1apfA16 TRP 23 HB3 0.08 -0.02 0.03 -0.04 3.23 3.28 1apfA16 TRP 23 HD1 -0.54 0.00 -0.21 -0.04 7.22 6.44 1apfA16 TRP 23 HE1 -5.18 -0.05 -0.18 -0.04 10.20 4.74 1apfA16 TRP 23 HE3 0.20 -0.08 -0.04 -0.04 7.59 7.63 1apfA16 TRP 23 HZ2 -0.37 0.00 -0.07 -0.04 7.44 6.96 1apfA16 TRP 23 HZ3 0.17 0.02 -0.02 -0.04 7.13 7.26 1apfA16 TRP 23 HH2 -0.05 -0.00 -0.02 -0.04 7.19 7.08 1apfA16 PHE 24 H 0.56 0.23 0.10 -0.55 8.34 8.67 1apfA16 PHE 24 HA 0.16 0.13 0.59 -0.75 4.62 4.75 1apfA16 PHE 24 HB2 0.06 0.02 0.16 -0.04 3.15 3.35 1apfA16 PHE 24 HB3 0.09 -0.00 0.22 -0.04 3.06 3.33 1apfA16 PHE 24 HD2 -0.04 -0.07 -0.17 -0.04 7.28 6.96 1apfA16 PHE 24 HE2 -0.07 0.13 -0.03 -0.04 7.38 7.36 1apfA16 PHE 24 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 1apfA16 TYR 25 H 0.66 0.43 -0.35 -0.55 8.29 8.47 1apfA16 TYR 25 HA 0.17 0.24 0.94 -0.75 4.56 5.16 1apfA16 TYR 25 HB2 0.10 0.12 -0.07 -0.04 3.06 3.18 1apfA16 TYR 25 HB3 -0.04 -0.19 -0.41 -0.04 2.98 2.29 1apfA16 TYR 25 HD2 0.12 -0.08 -0.31 -0.04 7.15 6.84 1apfA16 TYR 25 HE2 -0.04 0.01 -0.06 -0.04 6.85 6.72 1apfA16 PRO 26 HA 0.29 0.11 0.31 -0.51 4.44 4.64 1apfA16 PRO 26 HB2 0.07 0.04 0.05 -0.04 2.28 2.40 1apfA16 PRO 26 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 1apfA16 PRO 26 HG2 0.02 0.02 -0.02 -0.04 2.03 2.00 1apfA16 PRO 26 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 1apfA16 PRO 26 HD2 -0.23 0.09 0.20 -0.04 3.68 3.71 1apfA16 PRO 26 HD3 -0.05 0.20 0.09 -0.04 3.65 3.85 1apfA16 SER 27 H 0.15 0.02 -0.70 -0.55 8.46 7.39 1apfA16 SER 27 HA -0.02 0.19 0.76 -0.75 4.49 4.67 1apfA16 SER 27 HB2 -0.04 0.02 0.06 -0.04 3.95 3.95 1apfA16 SER 27 HB3 0.02 0.00 -0.05 -0.04 3.93 3.86 1apfA16 GLY 28 H -0.13 0.52 -0.24 -0.55 8.43 8.04 1apfA16 GLY 28 HA2 -2.36 0.01 0.30 -0.51 4.01 1.44 1apfA16 GLY 28 HA3 -0.74 0.13 0.83 -0.51 4.01 3.73 1apfA16 CYS 29 H -0.35 0.26 0.08 -0.55 8.50 7.94 1apfA16 CYS 29 HA -0.35 0.15 0.79 -0.75 4.58 4.41 1apfA16 CYS 29 HB2 -0.16 -0.06 -0.03 -0.04 2.97 2.68 1apfA16 CYS 29 HB3 -0.32 0.06 -0.05 -0.04 2.97 2.62 1apfA16 PRO 30 HA -0.96 0.07 0.19 -0.51 4.44 3.23 1apfA16 PRO 30 HB2 -0.79 0.09 -0.01 -0.04 2.28 1.53 1apfA16 PRO 30 HB3 -2.18 0.01 0.01 -0.04 2.02 -0.18 1apfA16 PRO 30 HG2 -1.74 0.07 -0.14 -0.04 2.03 0.18 1apfA16 PRO 30 HG3 -3.68 0.06 -0.03 -0.04 2.03 -1.66 1apfA16 PRO 30 HD2 -2.14 0.07 0.07 -0.04 3.68 1.64 1apfA16 PRO 30 HD3 -1.89 0.11 0.12 -0.04 3.65 1.95 1apfA16 SER 31 H -0.30 0.09 0.12 -0.55 8.46 7.82 1apfA16 SER 31 HA -0.07 0.03 0.44 -0.75 4.49 4.13 1apfA16 SER 31 HB2 -0.07 0.00 0.16 -0.04 3.95 3.99 1apfA16 SER 31 HB3 -0.05 0.00 0.16 -0.04 3.93 4.00 1apfA16 GLY 32 H -0.01 0.17 0.29 -0.55 8.43 8.33 1apfA16 GLY 32 HA2 -0.08 -0.02 0.34 -0.51 4.01 3.74 1apfA16 GLY 32 HA3 -0.08 0.14 0.79 -0.51 4.01 4.35 1apfA16 TRP 33 H 0.18 0.42 0.17 -0.55 7.97 8.19 1apfA16 TRP 33 HA -0.01 0.34 1.08 -0.75 4.62 5.27 1apfA16 TRP 33 HB2 -0.33 0.06 -0.06 -0.04 3.23 2.86 1apfA16 TRP 33 HB3 -0.08 -0.20 0.06 -0.04 3.23 2.98 1apfA16 TRP 33 HD1 -0.36 0.14 -0.61 -0.04 7.22 6.35 1apfA16 TRP 33 HE1 -0.05 0.01 -0.18 -0.04 10.20 9.94 1apfA16 TRP 33 HE3 0.26 -0.12 -0.33 -0.04 7.59 7.36 1apfA16 TRP 33 HZ2 0.44 0.01 -0.11 -0.04 7.44 7.75 1apfA16 TRP 33 HZ3 0.29 -0.08 -0.19 -0.04 7.13 7.11 1apfA16 TRP 33 HH2 0.25 0.03 -0.13 -0.04 7.19 7.30 1apfA16 HIS 34 H 0.23 0.38 0.24 -0.55 8.41 8.71 1apfA16 HIS 34 HA 0.01 0.17 0.77 -0.75 4.63 4.83 1apfA16 HIS 34 HB2 -0.02 0.06 -0.29 -0.04 3.26 2.96 1apfA16 HIS 34 HB3 -0.00 0.00 0.02 -0.04 3.20 3.17 1apfA16 HIS 34 HD2 -0.00 0.02 0.07 -0.04 6.97 7.02 1apfA16 HIS 34 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.67 1apfA16 ASN 35 H 0.12 0.02 0.00 -0.55 8.53 8.13 1apfA16 ASN 35 HA 0.10 -0.03 0.43 -0.75 4.76 4.52 1apfA16 ASN 35 HB2 -0.14 0.15 -0.03 -0.04 2.88 2.83 1apfA16 ASN 35 HB3 -0.03 0.06 -0.00 -0.04 2.79 2.78 1apfA16 ASN 35 HD21 -0.17 0.02 -0.10 -0.04 7.03 6.74 1apfA16 ASN 35 HD22 -0.20 0.01 -0.07 -0.04 7.74 7.45 1apfA16 CYS 36 H 0.13 0.54 0.55 -0.55 8.50 9.16 1apfA16 CYS 36 HA 0.07 0.20 0.85 -0.75 4.58 4.94 1apfA16 CYS 36 HB2 0.10 0.08 -0.07 -0.04 2.97 3.04 1apfA16 CYS 36 HB3 0.17 -0.21 -0.34 -0.04 2.97 2.56 1apfA16 LYS 37 H 0.08 0.64 0.41 -0.55 8.42 9.00 1apfA16 LYS 37 HA -0.13 0.01 0.91 -0.75 4.32 4.36 1apfA16 LYS 37 HB2 0.03 -0.10 0.04 -0.04 1.87 1.80 1apfA16 LYS 37 HB3 0.05 0.13 0.18 -0.04 1.79 2.12 1apfA16 LYS 37 HG2 -0.00 -0.02 -0.15 -0.04 1.46 1.24 1apfA16 LYS 37 HG3 -0.21 -0.09 0.14 -0.04 1.46 1.25 1apfA16 LYS 37 HD2 0.06 -0.24 -0.11 -0.04 1.69 1.36 1apfA16 LYS 37 HD3 0.06 0.15 -0.04 -0.04 1.68 1.80 1apfA16 LYS 37 HE2 0.14 0.19 -0.02 -0.04 2.99 3.27 1apfA16 LYS 37 HE3 0.26 -0.06 -0.06 -0.04 2.99 3.08 1apfA16 ALA 38 H -0.64 0.17 0.11 -0.55 8.40 7.49 1apfA16 ALA 38 HA 0.10 0.21 0.80 -0.75 4.34 4.69 1apfA16 ALA 38 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1apfA16 HIS 39 H -0.10 0.14 -0.33 -0.55 8.41 7.58 1apfA16 HIS 39 HA 0.06 0.18 0.76 -0.75 4.63 4.88 1apfA16 HIS 39 HB2 0.04 -0.00 0.13 -0.04 3.26 3.40 1apfA16 HIS 39 HB3 0.03 0.03 0.11 -0.04 3.20 3.33 1apfA16 HIS 39 HD2 0.04 0.03 0.00 -0.04 6.97 7.00 1apfA16 HIS 39 HE1 0.04 0.06 -0.06 -0.04 7.75 7.75 1apfA16 GLY 40 H 0.11 0.12 -0.14 -0.55 8.43 7.97 1apfA16 GLY 40 HA2 -0.22 0.15 0.25 -0.51 4.01 3.68 1apfA16 GLY 40 HA3 -0.06 0.02 0.47 -0.51 4.01 3.94 1apfA16 PRO 41 HA -0.07 0.13 0.34 -0.51 4.44 4.33 1apfA16 PRO 41 HB2 -0.05 -0.21 0.17 -0.04 2.28 2.14 1apfA16 PRO 41 HB3 -0.02 0.11 0.12 -0.04 2.02 2.19 1apfA16 PRO 41 HG2 -0.05 0.10 -0.17 -0.04 2.03 1.86 1apfA16 PRO 41 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 1apfA16 PRO 41 HD2 0.03 0.11 0.41 -0.04 3.68 4.18 1apfA16 PRO 41 HD3 0.02 0.09 0.18 -0.04 3.65 3.91 1apfA16 ASN 42 H -0.11 0.18 0.16 -0.55 8.53 8.21 1apfA16 ASN 42 HA -0.28 0.21 0.73 -0.75 4.76 4.67 1apfA16 ASN 42 HB2 -0.14 0.05 0.10 -0.04 2.88 2.85 1apfA16 ASN 42 HB3 -0.12 0.01 0.07 -0.04 2.79 2.71 1apfA16 ASN 42 HD21 -0.07 -0.01 0.07 -0.04 7.03 6.98 1apfA16 ASN 42 HD22 -0.05 0.04 0.02 -0.04 7.74 7.71 1apfA16 ILE 43 H -0.10 -0.05 -0.12 -0.55 8.25 7.43 1apfA16 ILE 43 HA -0.13 0.25 0.73 -0.75 4.18 4.28 1apfA16 ILE 43 HB 0.05 0.05 0.16 -0.04 1.89 2.11 1apfA16 ILE 43 HG12 -0.03 -0.15 0.05 -0.04 1.49 1.32 1apfA16 ILE 43 HG13 -0.01 0.15 -0.16 -0.04 1.21 1.15 1apfA16 ILE 43 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1apfA16 ILE 43 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 1apfA16 GLY 44 H -0.23 0.05 -1.15 -0.55 8.43 6.56 1apfA16 GLY 44 HA2 -0.10 0.10 0.29 -0.51 4.01 3.79 1apfA16 GLY 44 HA3 0.15 0.07 0.48 -0.51 4.01 4.20 1apfA16 TRP 45 H 0.20 0.39 0.26 -0.55 7.97 8.27 1apfA16 TRP 45 HA 0.05 0.14 0.23 -0.75 4.62 4.29 1apfA16 TRP 45 HB2 0.12 -0.06 -0.03 -0.04 3.23 3.22 1apfA16 TRP 45 HB3 0.06 0.07 0.03 -0.04 3.23 3.35 1apfA16 TRP 45 HD1 0.16 0.03 0.29 -0.04 7.22 7.67 1apfA16 TRP 45 HE1 0.06 0.32 0.19 -0.04 10.20 10.73 1apfA16 TRP 45 HE3 0.02 0.02 0.02 -0.04 7.59 7.61 1apfA16 TRP 45 HZ2 0.02 0.06 -0.06 -0.04 7.44 7.42 1apfA16 TRP 45 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.07 1apfA16 TRP 45 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.13 1apfA16 CYS 46 H 0.19 0.28 0.29 -0.55 8.50 8.71 1apfA16 CYS 46 HA 0.18 0.11 0.68 -0.75 4.58 4.79 1apfA16 CYS 46 HB2 0.10 -0.08 0.17 -0.04 2.97 3.12 1apfA16 CYS 46 HB3 0.11 0.06 -0.17 -0.04 2.97 2.93 1apfA16 CYS 47 H 0.31 0.83 0.25 -0.55 8.50 9.34 1apfA16 CYS 47 HA 0.25 -0.09 0.78 -0.75 4.58 4.76 1apfA16 CYS 47 HB2 0.57 0.22 0.01 -0.04 2.97 3.74 1apfA16 CYS 47 HB3 0.49 -0.17 0.20 -0.04 2.97 3.44 1apfA16 LYS 48 H 0.43 0.12 0.17 -0.55 8.42 8.58 1apfA16 LYS 48 HA 0.38 0.08 0.73 -0.75 4.32 4.75 1apfA16 LYS 48 HB2 0.05 -0.05 0.10 -0.04 1.87 1.92 1apfA16 LYS 48 HB3 0.15 0.17 -0.27 -0.04 1.79 1.80 1apfA16 LYS 48 HG2 0.01 -0.06 -0.38 -0.04 1.46 0.99 1apfA16 LYS 48 HG3 0.06 0.09 -0.16 -0.04 1.46 1.41 1apfA16 LYS 48 HD2 0.16 -0.08 -0.45 -0.04 1.69 1.28 1apfA16 LYS 48 HD3 0.17 -0.31 -0.10 -0.04 1.68 1.40 1apfA16 LYS 48 HE2 0.17 0.21 -0.33 -0.04 2.99 3.00 1apfA16 LYS 48 HE3 0.13 -0.04 -0.14 -0.04 2.99 2.89 1apfA16 LYS 49 H -0.28 0.15 0.06 -0.55 8.42 7.80 1apfA16 LYS 49 HA -0.75 0.39 0.69 -0.75 4.32 3.91 1apfA16 LYS 49 HB2 -0.41 -0.02 0.09 -0.04 1.87 1.49 1apfA16 LYS 49 HB3 -0.51 0.08 0.08 -0.04 1.79 1.40 1apfA16 LYS 49 HG2 -2.75 0.07 -0.21 -0.04 1.46 -1.46 1apfA16 LYS 49 HG3 -1.55 -0.08 -0.11 -0.04 1.46 -0.32 1apfA16 LYS 49 HD2 -0.22 0.01 -0.07 -0.04 1.69 1.37 1apfA16 LYS 49 HD3 -0.29 -0.01 -0.02 -0.04 1.68 1.32 1apfA16 LYS 49 HE2 -0.32 0.00 0.01 -0.04 2.99 2.64 1apfA16 LYS 49 HE3 -0.43 0.04 -0.06 -0.04 2.99 2.50