============================================================================= 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 41.233 -1.339 3.025 -99.200 -91.000 TRP6 23 1.020 43.235 -1.585 4.159 -99.200 -91.000 PHE 24 1.000 47.614 3.800 -0.001 -99.200 -91.000 TYR 25 0.840 46.401 -5.143 1.438 -99.200 -91.000 TRP 33 1.040 39.470 -4.607 5.382 -99.200 -91.000 TRP6 33 1.020 38.616 -2.493 5.730 -99.200 -91.000 HIS 34 0.900 33.055 -9.980 0.031 -99.200 -91.000 HIS 39 0.900 31.584 -0.062 -10.490 -99.200 -91.000 TRP 45 1.040 41.817 -2.216 -5.157 -99.200 -91.000 TRP6 45 1.020 40.843 -2.884 -7.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA18 GLY 1 HA2 -0.46 -0.07 0.14 -0.51 4.01 3.11 1apfA18 GLY 1 HA3 -0.60 0.11 0.16 -0.51 4.01 3.17 1apfA18 VAL 2 H -0.24 0.10 0.13 -0.55 8.24 7.69 1apfA18 VAL 2 HA -0.09 0.26 0.92 -0.75 4.13 4.47 1apfA18 VAL 2 HB -0.07 -0.07 0.06 -0.04 2.12 1.99 1apfA18 VAL 2 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.84 1apfA18 VAL 2 HG23 -0.10 0.00 -0.09 -0.04 0.95 0.71 1apfA18 PRO 3 HA 0.03 0.23 0.91 -0.51 4.44 5.10 1apfA18 PRO 3 HB2 0.03 -0.06 0.09 -0.04 2.28 2.30 1apfA18 PRO 3 HB3 0.04 0.07 0.17 -0.04 2.02 2.25 1apfA18 PRO 3 HG2 0.00 -0.02 0.23 -0.04 2.03 2.20 1apfA18 PRO 3 HG3 0.01 0.03 0.14 -0.04 2.03 2.16 1apfA18 PRO 3 HD2 -0.03 0.06 0.28 -0.04 3.68 3.95 1apfA18 PRO 3 HD3 -0.02 0.20 0.17 -0.04 3.65 3.96 1apfA18 CYS 4 H 0.04 0.24 0.12 -0.55 8.50 8.36 1apfA18 CYS 4 HA 0.02 0.13 0.77 -0.75 4.58 4.75 1apfA18 CYS 4 HB2 0.03 0.08 0.02 -0.04 2.97 3.07 1apfA18 CYS 4 HB3 0.01 0.01 -0.05 -0.04 2.97 2.90 1apfA18 LEU 5 H 0.03 0.09 0.09 -0.55 8.37 8.04 1apfA18 LEU 5 HA 0.05 0.16 0.54 -0.75 4.35 4.34 1apfA18 LEU 5 HB2 0.03 0.04 0.04 -0.04 1.64 1.71 1apfA18 LEU 5 HB3 0.03 0.03 0.00 -0.04 1.64 1.66 1apfA18 LEU 5 HG 0.04 -0.09 -0.07 -0.04 1.64 1.48 1apfA18 LEU 5 HD13 0.04 0.03 -0.32 -0.04 0.93 0.63 1apfA18 LEU 5 HD23 0.03 0.06 0.03 -0.04 0.89 0.96 1apfA18 CYS 6 H 0.05 0.10 -0.06 -0.55 8.50 8.03 1apfA18 CYS 6 HA 0.06 0.25 0.77 -0.75 4.58 4.90 1apfA18 CYS 6 HB2 0.05 0.03 -0.02 -0.04 2.97 2.99 1apfA18 CYS 6 HB3 0.06 -0.05 -0.66 -0.04 2.97 2.27 1apfA18 ASP 7 H 0.02 0.47 0.22 -0.55 8.40 8.56 1apfA18 ASP 7 HA 0.10 0.09 0.42 -0.75 4.63 4.49 1apfA18 ASP 7 HB2 0.05 0.04 0.13 -0.04 2.71 2.89 1apfA18 ASP 7 HB3 -0.11 -0.22 0.33 -0.04 2.70 2.66 1apfA18 SER 8 H 0.04 0.07 -0.33 -0.55 8.46 7.69 1apfA18 SER 8 HA 0.04 0.13 0.48 -0.75 4.49 4.39 1apfA18 SER 8 HB2 0.04 -0.03 0.02 -0.04 3.95 3.94 1apfA18 SER 8 HB3 0.03 0.07 0.16 -0.04 3.93 4.15 1apfA18 ASP 9 H 0.05 0.47 -0.94 -0.55 8.40 7.43 1apfA18 ASP 9 HA 0.03 0.03 0.48 -0.75 4.63 4.41 1apfA18 ASP 9 HB2 0.04 -0.21 -0.00 -0.04 2.71 2.50 1apfA18 ASP 9 HB3 0.05 0.17 0.13 -0.04 2.70 3.02 1apfA18 GLY 10 H 0.03 0.73 0.13 -0.55 8.43 8.77 1apfA18 GLY 10 HA2 0.02 0.11 0.60 -0.51 4.01 4.23 1apfA18 GLY 10 HA3 0.03 0.02 0.24 -0.51 4.01 3.78 1apfA18 PRO 11 HA 0.01 0.08 0.10 -0.51 4.44 4.13 1apfA18 PRO 11 HB2 0.01 0.02 0.21 -0.04 2.28 2.48 1apfA18 PRO 11 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1apfA18 PRO 11 HG2 0.01 0.04 -0.04 -0.04 2.03 2.01 1apfA18 PRO 11 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1apfA18 PRO 11 HD2 0.02 0.11 0.08 -0.04 3.68 3.85 1apfA18 PRO 11 HD3 0.02 0.12 0.20 -0.04 3.65 3.95 1apfA18 ARG 12 H 0.02 0.61 -0.17 -0.55 8.46 8.36 1apfA18 ARG 12 HA 0.01 0.19 0.90 -0.75 4.34 4.69 1apfA18 ARG 12 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 1apfA18 ARG 12 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.74 1apfA18 ARG 12 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1apfA18 ARG 12 HG3 0.01 -0.00 -0.40 -0.04 1.67 1.24 1apfA18 ARG 12 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 1apfA18 ARG 12 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 1apfA18 PRO 13 HA 0.01 0.07 0.35 -0.51 4.44 4.36 1apfA18 PRO 13 HB2 0.01 0.01 0.20 -0.04 2.28 2.45 1apfA18 PRO 13 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1apfA18 PRO 13 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1apfA18 PRO 13 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1apfA18 PRO 13 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1apfA18 PRO 13 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 1apfA18 ARG 14 H 0.01 0.88 0.37 -0.55 8.46 9.18 1apfA18 ARG 14 HA 0.01 0.07 0.68 -0.75 4.34 4.35 1apfA18 ARG 14 HB2 0.01 0.03 -0.02 -0.04 1.90 1.89 1apfA18 ARG 14 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 1apfA18 ARG 14 HG2 0.01 0.15 -0.11 -0.04 1.67 1.67 1apfA18 ARG 14 HG3 0.01 -0.10 -0.61 -0.04 1.67 0.93 1apfA18 ARG 14 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.09 1apfA18 ARG 14 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 1apfA18 GLY 15 H 0.01 0.20 0.08 -0.55 8.43 8.17 1apfA18 GLY 15 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 1apfA18 GLY 15 HA3 0.03 0.12 0.44 -0.51 4.01 4.09 1apfA18 ASN 16 H 0.02 0.50 -0.94 -0.55 8.53 7.56 1apfA18 ASN 16 HA 0.02 0.03 0.28 -0.75 4.76 4.34 1apfA18 ASN 16 HB2 0.02 0.00 -0.09 -0.04 2.88 2.76 1apfA18 ASN 16 HB3 0.02 0.14 0.06 -0.04 2.79 2.97 1apfA18 ASN 16 HD21 0.01 0.10 -0.43 -0.04 7.03 6.68 1apfA18 ASN 16 HD22 0.01 0.05 -0.02 -0.04 7.74 7.74 1apfA18 THR 17 H 0.02 -0.00 -0.63 -0.55 8.28 7.12 1apfA18 THR 17 HA 0.02 0.08 0.72 -0.75 4.39 4.46 1apfA18 THR 17 HB 0.01 0.04 -0.01 -0.04 4.32 4.32 1apfA18 THR 17 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 1apfA18 LEU 18 H 0.02 0.21 0.08 -0.55 8.37 8.14 1apfA18 LEU 18 HA 0.04 0.06 0.13 -0.75 4.35 3.83 1apfA18 LEU 18 HB2 0.02 0.04 -0.04 -0.04 1.64 1.62 1apfA18 LEU 18 HB3 0.03 0.02 0.16 -0.04 1.64 1.81 1apfA18 LEU 18 HG 0.02 -0.09 -0.05 -0.04 1.64 1.47 1apfA18 LEU 18 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1apfA18 LEU 18 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 1apfA18 SER 19 H 0.04 0.16 -0.35 -0.55 8.46 7.76 1apfA18 SER 19 HA 0.04 0.13 0.65 -0.75 4.49 4.55 1apfA18 SER 19 HB2 0.04 -0.07 0.17 -0.04 3.95 4.05 1apfA18 SER 19 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 1apfA18 GLY 20 H 0.09 0.46 -0.37 -0.55 8.43 8.07 1apfA18 GLY 20 HA2 0.23 -0.16 0.40 -0.51 4.01 3.97 1apfA18 GLY 20 HA3 0.18 0.13 0.53 -0.51 4.01 4.34 1apfA18 ILE 21 H 0.51 0.55 0.31 -0.55 8.25 9.07 1apfA18 ILE 21 HA 0.06 0.13 0.80 -0.75 4.18 4.41 1apfA18 ILE 21 HB 0.29 -0.07 -0.04 -0.04 1.89 2.03 1apfA18 ILE 21 HG12 0.42 -0.14 -0.23 -0.04 1.49 1.50 1apfA18 ILE 21 HG13 0.43 0.02 -0.11 -0.04 1.21 1.51 1apfA18 ILE 21 HG23 -0.34 0.09 -0.24 -0.04 0.93 0.40 1apfA18 ILE 21 HD13 0.09 0.07 -0.14 -0.04 0.88 0.85 1apfA18 LEU 22 H -0.11 0.73 0.25 -0.55 8.37 8.68 1apfA18 LEU 22 HA 0.04 0.01 0.46 -0.75 4.35 4.10 1apfA18 LEU 22 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 1apfA18 LEU 22 HB3 -0.16 -0.27 0.26 -0.04 1.64 1.43 1apfA18 LEU 22 HG -0.00 -0.04 -0.31 -0.04 1.64 1.25 1apfA18 LEU 22 HD13 0.05 0.03 -0.38 -0.04 0.93 0.60 1apfA18 LEU 22 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1apfA18 TRP 23 H 0.22 0.49 0.16 -0.55 7.97 8.30 1apfA18 TRP 23 HA -0.01 0.11 1.00 -0.75 4.62 4.97 1apfA18 TRP 23 HB2 0.02 0.14 0.16 -0.04 3.23 3.52 1apfA18 TRP 23 HB3 0.05 -0.01 0.01 -0.04 3.23 3.24 1apfA18 TRP 23 HD1 -0.54 0.02 -0.12 -0.04 7.22 6.54 1apfA18 TRP 23 HE1 -4.76 -0.06 -0.17 -0.04 10.20 5.17 1apfA18 TRP 23 HE3 0.16 -0.11 -0.03 -0.04 7.59 7.58 1apfA18 TRP 23 HZ2 -0.38 -0.00 -0.07 -0.04 7.44 6.94 1apfA18 TRP 23 HZ3 0.17 0.01 -0.02 -0.04 7.13 7.26 1apfA18 TRP 23 HH2 -0.07 -0.00 -0.02 -0.04 7.19 7.05 1apfA18 PHE 24 H 0.61 0.24 0.11 -0.55 8.34 8.75 1apfA18 PHE 24 HA 0.18 0.13 0.59 -0.75 4.62 4.76 1apfA18 PHE 24 HB2 0.12 0.02 0.17 -0.04 3.15 3.42 1apfA18 PHE 24 HB3 0.12 0.00 0.23 -0.04 3.06 3.38 1apfA18 PHE 24 HD2 0.00 -0.04 -0.12 -0.04 7.28 7.07 1apfA18 PHE 24 HE2 -0.03 0.04 -0.04 -0.04 7.38 7.30 1apfA18 PHE 24 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.21 1apfA18 TYR 25 H 0.61 0.41 -0.37 -0.55 8.29 8.38 1apfA18 TYR 25 HA 0.13 0.24 0.93 -0.75 4.56 5.10 1apfA18 TYR 25 HB2 0.05 0.08 -0.10 -0.04 3.06 3.05 1apfA18 TYR 25 HB3 -0.10 -0.14 -0.37 -0.04 2.98 2.33 1apfA18 TYR 25 HD2 0.11 -0.09 -0.32 -0.04 7.15 6.82 1apfA18 TYR 25 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 1apfA18 PRO 26 HA 0.29 0.13 0.38 -0.51 4.44 4.72 1apfA18 PRO 26 HB2 0.05 0.04 0.04 -0.04 2.28 2.36 1apfA18 PRO 26 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1apfA18 PRO 26 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.97 1apfA18 PRO 26 HG3 -0.06 0.05 0.04 -0.04 2.03 2.02 1apfA18 PRO 26 HD2 -0.28 0.09 0.21 -0.04 3.68 3.66 1apfA18 PRO 26 HD3 -0.10 0.20 0.09 -0.04 3.65 3.79 1apfA18 SER 27 H 0.08 0.04 -0.59 -0.55 8.46 7.44 1apfA18 SER 27 HA -0.10 0.15 0.61 -0.75 4.49 4.40 1apfA18 SER 27 HB2 -0.09 0.02 -0.00 -0.04 3.95 3.84 1apfA18 SER 27 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 1apfA18 GLY 28 H -0.29 0.36 -0.45 -0.55 8.43 7.50 1apfA18 GLY 28 HA2 -2.98 0.03 0.27 -0.51 4.01 0.83 1apfA18 GLY 28 HA3 -0.97 0.12 0.83 -0.51 4.01 3.48 1apfA18 CYS 29 H -0.36 0.20 0.00 -0.55 8.50 7.78 1apfA18 CYS 29 HA -0.37 0.19 0.73 -0.75 4.58 4.38 1apfA18 CYS 29 HB2 -0.16 0.12 -0.14 -0.04 2.97 2.75 1apfA18 CYS 29 HB3 -0.14 0.03 0.02 -0.04 2.97 2.83 1apfA18 PRO 30 HA -0.89 0.11 0.63 -0.51 4.44 3.78 1apfA18 PRO 30 HB2 -1.06 0.06 0.00 -0.04 2.28 1.25 1apfA18 PRO 30 HB3 -2.96 0.03 0.02 -0.04 2.02 -0.94 1apfA18 PRO 30 HG2 -1.79 0.04 -0.15 -0.04 2.03 0.08 1apfA18 PRO 30 HG3 -4.05 0.08 -0.04 -0.04 2.03 -2.02 1apfA18 PRO 30 HD2 -1.91 0.03 0.14 -0.04 3.68 1.90 1apfA18 PRO 30 HD3 -1.64 0.15 0.08 -0.04 3.65 2.19 1apfA18 SER 31 H -0.33 0.11 0.09 -0.55 8.46 7.79 1apfA18 SER 31 HA -0.08 0.01 0.36 -0.75 4.49 4.03 1apfA18 SER 31 HB2 -0.05 0.02 0.16 -0.04 3.95 4.04 1apfA18 SER 31 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 1apfA18 GLY 32 H -0.02 0.15 0.26 -0.55 8.43 8.28 1apfA18 GLY 32 HA2 -0.07 -0.03 0.34 -0.51 4.01 3.73 1apfA18 GLY 32 HA3 -0.09 0.16 0.81 -0.51 4.01 4.37 1apfA18 TRP 33 H 0.16 0.46 0.17 -0.55 7.97 8.21 1apfA18 TRP 33 HA -0.03 0.25 0.98 -0.75 4.62 5.07 1apfA18 TRP 33 HB2 -0.36 0.05 0.03 -0.04 3.23 2.91 1apfA18 TRP 33 HB3 -0.11 -0.19 0.11 -0.04 3.23 3.00 1apfA18 TRP 33 HD1 -0.39 0.13 -0.64 -0.04 7.22 6.28 1apfA18 TRP 33 HE1 -0.06 0.02 -0.19 -0.04 10.20 9.94 1apfA18 TRP 33 HE3 0.22 -0.12 -0.37 -0.04 7.59 7.27 1apfA18 TRP 33 HZ2 0.44 0.02 -0.11 -0.04 7.44 7.75 1apfA18 TRP 33 HZ3 0.30 -0.08 -0.15 -0.04 7.13 7.15 1apfA18 TRP 33 HH2 0.25 0.04 -0.11 -0.04 7.19 7.33 1apfA18 HIS 34 H 0.26 0.36 0.24 -0.55 8.41 8.73 1apfA18 HIS 34 HA 0.01 0.15 0.68 -0.75 4.63 4.71 1apfA18 HIS 34 HB2 -0.02 0.04 -0.41 -0.04 3.26 2.84 1apfA18 HIS 34 HB3 0.00 0.01 0.04 -0.04 3.20 3.21 1apfA18 HIS 34 HD2 -0.03 0.00 -0.01 -0.04 6.97 6.89 1apfA18 HIS 34 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.70 1apfA18 ASN 35 H 0.13 0.03 0.06 -0.55 8.53 8.21 1apfA18 ASN 35 HA 0.17 -0.01 0.42 -0.75 4.76 4.58 1apfA18 ASN 35 HB2 -0.04 -0.03 -0.11 -0.04 2.88 2.65 1apfA18 ASN 35 HB3 0.04 0.14 -0.07 -0.04 2.79 2.86 1apfA18 ASN 35 HD21 0.39 0.15 0.04 -0.04 7.03 7.56 1apfA18 ASN 35 HD22 0.04 -0.07 -0.04 -0.04 7.74 7.63 1apfA18 CYS 36 H 0.18 0.50 0.44 -0.55 8.50 9.07 1apfA18 CYS 36 HA 0.10 0.22 0.90 -0.75 4.58 5.04 1apfA18 CYS 36 HB2 0.12 0.08 -0.08 -0.04 2.97 3.05 1apfA18 CYS 36 HB3 0.19 -0.22 -0.42 -0.04 2.97 2.48 1apfA18 LYS 37 H 0.13 0.49 0.32 -0.55 8.42 8.81 1apfA18 LYS 37 HA -0.05 -0.09 0.99 -0.75 4.32 4.42 1apfA18 LYS 37 HB2 0.07 0.10 0.11 -0.04 1.87 2.11 1apfA18 LYS 37 HB3 0.08 0.25 0.15 -0.04 1.79 2.22 1apfA18 LYS 37 HG2 -0.01 -0.12 -0.15 -0.04 1.46 1.13 1apfA18 LYS 37 HG3 0.04 -0.07 -0.21 -0.04 1.46 1.19 1apfA18 LYS 37 HD2 0.06 0.14 -0.08 -0.04 1.69 1.76 1apfA18 LYS 37 HD3 0.07 -0.08 -0.30 -0.04 1.68 1.33 1apfA18 LYS 37 HE2 0.09 0.08 -0.17 -0.04 2.99 2.95 1apfA18 LYS 37 HE3 0.06 0.00 -0.10 -0.04 2.99 2.92 1apfA18 ALA 38 H -0.27 0.21 0.10 -0.55 8.40 7.89 1apfA18 ALA 38 HA -0.01 0.11 0.34 -0.75 4.34 4.03 1apfA18 ALA 38 HB3 -0.11 0.02 0.11 -0.04 1.41 1.40 1apfA18 HIS 39 H -0.18 -0.02 -1.30 -0.55 8.41 6.37 1apfA18 HIS 39 HA 0.09 0.20 0.76 -0.75 4.63 4.92 1apfA18 HIS 39 HB2 0.04 -0.02 -0.12 -0.04 3.26 3.12 1apfA18 HIS 39 HB3 0.03 0.02 0.05 -0.04 3.20 3.26 1apfA18 HIS 39 HD2 0.04 0.04 -0.10 -0.04 6.97 6.90 1apfA18 HIS 39 HE1 0.05 0.04 -0.09 -0.04 7.75 7.70 1apfA18 GLY 40 H 0.13 0.45 0.13 -0.55 8.43 8.59 1apfA18 GLY 40 HA2 -0.19 0.05 0.32 -0.51 4.01 3.68 1apfA18 GLY 40 HA3 -0.22 0.04 0.80 -0.51 4.01 4.13 1apfA18 PRO 41 HA -0.10 0.15 0.26 -0.51 4.44 4.24 1apfA18 PRO 41 HB2 -0.08 -0.16 0.17 -0.04 2.28 2.17 1apfA18 PRO 41 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 1apfA18 PRO 41 HG2 -0.08 0.24 -0.09 -0.04 2.03 2.07 1apfA18 PRO 41 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 1apfA18 PRO 41 HD2 0.03 0.04 0.45 -0.04 3.68 4.15 1apfA18 PRO 41 HD3 0.03 0.07 0.22 -0.04 3.65 3.92 1apfA18 ASN 42 H -0.17 0.16 0.17 -0.55 8.53 8.15 1apfA18 ASN 42 HA -0.52 0.23 0.79 -0.75 4.76 4.50 1apfA18 ASN 42 HB2 -0.17 0.03 0.10 -0.04 2.88 2.79 1apfA18 ASN 42 HB3 -0.14 -0.00 0.05 -0.04 2.79 2.66 1apfA18 ASN 42 HD21 -0.34 0.05 0.10 -0.04 7.03 6.81 1apfA18 ASN 42 HD22 -0.13 -0.00 0.07 -0.04 7.74 7.63 1apfA18 ILE 43 H -0.16 -0.01 -0.21 -0.55 8.25 7.32 1apfA18 ILE 43 HA -0.12 0.24 0.77 -0.75 4.18 4.31 1apfA18 ILE 43 HB -0.04 0.02 0.08 -0.04 1.89 1.91 1apfA18 ILE 43 HG12 -0.07 0.06 -0.09 -0.04 1.49 1.36 1apfA18 ILE 43 HG13 -0.08 -0.17 0.01 -0.04 1.21 0.92 1apfA18 ILE 43 HG23 -0.01 0.01 0.08 -0.04 0.93 0.97 1apfA18 ILE 43 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 1apfA18 GLY 44 H -0.28 0.10 -1.17 -0.55 8.43 6.54 1apfA18 GLY 44 HA2 -0.00 0.06 0.32 -0.51 4.01 3.87 1apfA18 GLY 44 HA3 0.13 0.06 0.55 -0.51 4.01 4.25 1apfA18 TRP 45 H 0.46 0.52 0.32 -0.55 7.97 8.73 1apfA18 TRP 45 HA 0.08 0.21 0.36 -0.75 4.62 4.51 1apfA18 TRP 45 HB2 0.14 0.00 -0.01 -0.04 3.23 3.33 1apfA18 TRP 45 HB3 0.08 -0.02 -0.05 -0.04 3.23 3.20 1apfA18 TRP 45 HD1 0.14 -0.01 0.25 -0.04 7.22 7.56 1apfA18 TRP 45 HE1 0.04 0.02 0.08 -0.04 10.20 10.30 1apfA18 TRP 45 HE3 0.04 0.03 0.04 -0.04 7.59 7.66 1apfA18 TRP 45 HZ2 0.02 0.03 -0.06 -0.04 7.44 7.38 1apfA18 TRP 45 HZ3 0.03 -0.01 -0.12 -0.04 7.13 6.98 1apfA18 TRP 45 HH2 0.02 -0.02 -0.07 -0.04 7.19 7.08 1apfA18 CYS 46 H 0.21 0.63 0.44 -0.55 8.50 9.23 1apfA18 CYS 46 HA 0.18 0.10 0.78 -0.75 4.58 4.89 1apfA18 CYS 46 HB2 0.11 -0.04 0.23 -0.04 2.97 3.23 1apfA18 CYS 46 HB3 0.12 0.07 -0.16 -0.04 2.97 2.96 1apfA18 CYS 47 H 0.34 0.75 0.22 -0.55 8.50 9.26 1apfA18 CYS 47 HA 0.28 -0.09 0.80 -0.75 4.58 4.81 1apfA18 CYS 47 HB2 0.49 0.22 0.03 -0.04 2.97 3.67 1apfA18 CYS 47 HB3 0.45 -0.15 0.19 -0.04 2.97 3.41 1apfA18 LYS 48 H 0.44 0.09 0.15 -0.55 8.42 8.55 1apfA18 LYS 48 HA 0.52 0.10 0.69 -0.75 4.32 4.88 1apfA18 LYS 48 HB2 0.10 0.01 0.03 -0.04 1.87 1.97 1apfA18 LYS 48 HB3 0.19 0.15 -0.27 -0.04 1.79 1.81 1apfA18 LYS 48 HG2 0.02 -0.05 -0.33 -0.04 1.46 1.06 1apfA18 LYS 48 HG3 0.06 0.09 -0.13 -0.04 1.46 1.45 1apfA18 LYS 48 HD2 0.18 -0.09 -0.43 -0.04 1.69 1.31 1apfA18 LYS 48 HD3 0.18 -0.32 -0.16 -0.04 1.68 1.35 1apfA18 LYS 48 HE2 0.07 0.00 -0.06 -0.04 2.99 2.96 1apfA18 LYS 48 HE3 0.15 0.34 -0.16 -0.04 2.99 3.28 1apfA18 LYS 49 H -0.19 0.20 0.04 -0.55 8.42 7.91 1apfA18 LYS 49 HA -0.62 0.35 0.69 -0.75 4.32 3.99 1apfA18 LYS 49 HB2 -0.39 -0.02 0.09 -0.04 1.87 1.51 1apfA18 LYS 49 HB3 -0.42 0.05 0.09 -0.04 1.79 1.47 1apfA18 LYS 49 HG2 -1.83 0.13 -0.13 -0.04 1.46 -0.40 1apfA18 LYS 49 HG3 -1.82 -0.08 -0.12 -0.04 1.46 -0.60 1apfA18 LYS 49 HD2 -0.33 -0.02 -0.02 -0.04 1.69 1.29 1apfA18 LYS 49 HD3 -0.39 0.02 -0.00 -0.04 1.68 1.27 1apfA18 LYS 49 HE2 -0.33 0.04 -0.09 -0.04 2.99 2.57 1apfA18 LYS 49 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.86