============================================================================= 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 41.216 -1.297 2.874 -99.200 -91.000 TRP6 23 1.020 43.270 -1.584 3.904 -99.200 -91.000 PHE 24 1.000 47.265 3.621 -0.613 -99.200 -91.000 TYR 25 0.840 46.349 -5.397 1.440 -99.200 -91.000 TRP 33 1.040 39.464 -4.484 5.405 -99.200 -91.000 TRP6 33 1.020 38.652 -2.329 5.625 -99.200 -91.000 HIS 34 0.900 32.858 -10.038 0.178 -99.200 -91.000 HIS 39 0.900 31.615 -0.762 -10.052 -99.200 -91.000 TRP 45 1.040 41.865 -2.460 -5.479 -99.200 -91.000 TRP6 45 1.020 41.392 -3.179 -7.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA10 GLY 1 HA2 -0.35 -0.06 0.23 -0.51 4.01 3.32 1apfA10 GLY 1 HA3 -0.32 -0.02 0.15 -0.51 4.01 3.31 1apfA10 VAL 2 H -0.14 0.07 0.25 -0.55 8.24 7.86 1apfA10 VAL 2 HA -0.04 0.23 0.86 -0.75 4.13 4.42 1apfA10 VAL 2 HB -0.04 -0.09 0.01 -0.04 2.12 1.96 1apfA10 VAL 2 HG13 -0.02 0.05 0.08 -0.04 0.97 1.04 1apfA10 VAL 2 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.68 1apfA10 PRO 3 HA 0.05 0.37 0.98 -0.51 4.44 5.33 1apfA10 PRO 3 HB2 0.04 -0.00 -0.22 -0.04 2.28 2.05 1apfA10 PRO 3 HB3 0.05 -0.03 0.14 -0.04 2.02 2.14 1apfA10 PRO 3 HG2 0.01 -0.01 0.15 -0.04 2.03 2.14 1apfA10 PRO 3 HG3 0.02 0.11 0.16 -0.04 2.03 2.28 1apfA10 PRO 3 HD2 -0.00 0.09 0.29 -0.04 3.68 4.01 1apfA10 PRO 3 HD3 0.01 0.13 0.13 -0.04 3.65 3.89 1apfA10 CYS 4 H 0.06 0.42 0.25 -0.55 8.50 8.68 1apfA10 CYS 4 HA 0.03 0.21 0.80 -0.75 4.58 4.86 1apfA10 CYS 4 HB2 0.04 0.02 -0.07 -0.04 2.97 2.92 1apfA10 CYS 4 HB3 0.04 0.01 -0.17 -0.04 2.97 2.82 1apfA10 LEU 5 H 0.04 0.16 0.03 -0.55 8.37 8.05 1apfA10 LEU 5 HA 0.04 0.13 0.62 -0.75 4.35 4.39 1apfA10 LEU 5 HB2 0.03 -0.02 0.15 -0.04 1.64 1.76 1apfA10 LEU 5 HB3 0.04 -0.07 0.22 -0.04 1.64 1.79 1apfA10 LEU 5 HG 0.04 0.19 -0.01 -0.04 1.64 1.81 1apfA10 LEU 5 HD13 0.03 -0.01 0.13 -0.04 0.93 1.03 1apfA10 LEU 5 HD23 0.03 -0.04 0.03 -0.04 0.89 0.87 1apfA10 CYS 6 H 0.06 0.32 0.06 -0.55 8.50 8.38 1apfA10 CYS 6 HA 0.07 0.07 0.21 -0.75 4.58 4.18 1apfA10 CYS 6 HB2 0.07 -0.03 -0.16 -0.04 2.97 2.80 1apfA10 CYS 6 HB3 0.07 0.02 -0.36 -0.04 2.97 2.66 1apfA10 ASP 7 H 0.05 0.17 0.11 -0.55 8.40 8.19 1apfA10 ASP 7 HA 0.10 0.11 0.35 -0.75 4.63 4.43 1apfA10 ASP 7 HB2 -0.01 -0.15 0.25 -0.04 2.71 2.76 1apfA10 ASP 7 HB3 0.02 0.16 0.26 -0.04 2.70 3.10 1apfA10 SER 8 H 0.05 0.23 -0.07 -0.55 8.46 8.12 1apfA10 SER 8 HA 0.04 0.16 0.65 -0.75 4.49 4.59 1apfA10 SER 8 HB2 0.03 -0.00 0.14 -0.04 3.95 4.08 1apfA10 SER 8 HB3 0.04 -0.00 0.06 -0.04 3.93 3.99 1apfA10 ASP 9 H 0.05 0.27 -1.08 -0.55 8.40 7.10 1apfA10 ASP 9 HA 0.04 0.08 0.44 -0.75 4.63 4.44 1apfA10 ASP 9 HB2 0.05 -0.19 0.02 -0.04 2.71 2.55 1apfA10 ASP 9 HB3 0.05 0.15 0.07 -0.04 2.70 2.92 1apfA10 GLY 10 H 0.03 0.50 -0.70 -0.55 8.43 7.72 1apfA10 GLY 10 HA2 0.03 0.18 0.64 -0.51 4.01 4.34 1apfA10 GLY 10 HA3 0.03 0.02 0.25 -0.51 4.01 3.80 1apfA10 PRO 11 HA 0.02 0.11 0.39 -0.51 4.44 4.44 1apfA10 PRO 11 HB2 0.01 0.01 0.18 -0.04 2.28 2.44 1apfA10 PRO 11 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1apfA10 PRO 11 HG2 0.01 0.04 -0.04 -0.04 2.03 2.01 1apfA10 PRO 11 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1apfA10 PRO 11 HD2 0.02 0.10 0.09 -0.04 3.68 3.86 1apfA10 PRO 11 HD3 0.02 0.12 0.14 -0.04 3.65 3.89 1apfA10 ARG 12 H 0.02 0.56 -0.78 -0.55 8.46 7.70 1apfA10 ARG 12 HA 0.01 0.12 0.62 -0.75 4.34 4.34 1apfA10 ARG 12 HB2 0.02 0.03 -0.02 -0.04 1.90 1.89 1apfA10 ARG 12 HB3 0.02 0.10 -0.08 -0.04 1.80 1.80 1apfA10 ARG 12 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1apfA10 ARG 12 HG3 0.02 -0.10 -0.19 -0.04 1.67 1.35 1apfA10 ARG 12 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 1apfA10 ARG 12 HD3 0.02 0.28 0.10 -0.04 3.22 3.58 1apfA10 PRO 13 HA 0.01 -0.04 0.41 -0.51 4.44 4.31 1apfA10 PRO 13 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 1apfA10 PRO 13 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1apfA10 PRO 13 HG2 0.01 0.06 0.20 -0.04 2.03 2.25 1apfA10 PRO 13 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 1apfA10 PRO 13 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1apfA10 PRO 13 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 1apfA10 ARG 14 H 0.01 0.08 0.20 -0.55 8.46 8.20 1apfA10 ARG 14 HA 0.01 -0.09 0.39 -0.75 4.34 3.89 1apfA10 ARG 14 HB2 0.01 0.21 0.21 -0.04 1.90 2.28 1apfA10 ARG 14 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 1apfA10 ARG 14 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.56 1apfA10 ARG 14 HG3 0.00 -0.07 -0.55 -0.04 1.67 1.01 1apfA10 ARG 14 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.10 1apfA10 ARG 14 HD3 0.00 0.04 -0.05 -0.04 3.22 3.17 1apfA10 GLY 15 H 0.01 0.08 0.04 -0.55 8.43 8.02 1apfA10 GLY 15 HA2 0.03 0.05 0.02 -0.51 4.01 3.60 1apfA10 GLY 15 HA3 0.02 0.34 0.68 -0.51 4.01 4.54 1apfA10 ASN 16 H 0.02 0.18 -0.29 -0.55 8.53 7.90 1apfA10 ASN 16 HA 0.02 0.25 0.28 -0.75 4.76 4.56 1apfA10 ASN 16 HB2 0.01 -0.10 -0.01 -0.04 2.88 2.74 1apfA10 ASN 16 HB3 0.02 0.04 0.01 -0.04 2.79 2.82 1apfA10 ASN 16 HD21 0.01 -0.28 0.05 -0.04 7.03 6.77 1apfA10 ASN 16 HD22 0.01 0.41 0.07 -0.04 7.74 8.18 1apfA10 THR 17 H 0.02 -0.08 -0.64 -0.55 8.28 7.03 1apfA10 THR 17 HA 0.02 0.23 0.72 -0.75 4.39 4.62 1apfA10 THR 17 HB 0.01 -0.02 0.03 -0.04 4.32 4.31 1apfA10 THR 17 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 1apfA10 LEU 18 H 0.03 0.71 -0.09 -0.55 8.37 8.47 1apfA10 LEU 18 HA 0.05 0.03 0.37 -0.75 4.35 4.04 1apfA10 LEU 18 HB2 0.02 -0.09 -0.44 -0.04 1.64 1.10 1apfA10 LEU 18 HB3 0.03 -0.03 0.14 -0.04 1.64 1.74 1apfA10 LEU 18 HG 0.03 0.18 0.31 -0.04 1.64 2.12 1apfA10 LEU 18 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1apfA10 LEU 18 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1apfA10 SER 19 H 0.05 0.29 0.22 -0.55 8.46 8.47 1apfA10 SER 19 HA 0.05 0.13 0.67 -0.75 4.49 4.58 1apfA10 SER 19 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 1apfA10 SER 19 HB3 0.06 -0.05 0.03 -0.04 3.93 3.92 1apfA10 GLY 20 H 0.10 0.11 -0.18 -0.55 8.43 7.92 1apfA10 GLY 20 HA2 0.23 0.14 0.55 -0.51 4.01 4.42 1apfA10 GLY 20 HA3 0.17 -0.10 0.14 -0.51 4.01 3.71 1apfA10 ILE 21 H 0.54 0.63 0.35 -0.55 8.25 9.22 1apfA10 ILE 21 HA 0.09 0.29 0.89 -0.75 4.18 4.71 1apfA10 ILE 21 HB 0.50 -0.06 0.03 -0.04 1.89 2.32 1apfA10 ILE 21 HG12 0.36 -0.10 -0.13 -0.04 1.49 1.58 1apfA10 ILE 21 HG13 0.46 0.01 -0.07 -0.04 1.21 1.56 1apfA10 ILE 21 HG23 -0.20 0.07 -0.12 -0.04 0.93 0.64 1apfA10 ILE 21 HD13 0.10 0.03 -0.23 -0.04 0.88 0.73 1apfA10 LEU 22 H -0.08 0.59 0.35 -0.55 8.37 8.68 1apfA10 LEU 22 HA 0.05 -0.02 0.68 -0.75 4.35 4.30 1apfA10 LEU 22 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 1apfA10 LEU 22 HB3 -0.03 0.02 0.14 -0.04 1.64 1.74 1apfA10 LEU 22 HG -0.26 -0.20 0.23 -0.04 1.64 1.37 1apfA10 LEU 22 HD13 -0.22 0.02 -0.27 -0.04 0.93 0.43 1apfA10 LEU 22 HD23 -0.08 0.03 0.02 -0.04 0.89 0.81 1apfA10 TRP 23 H 0.21 0.79 0.35 -0.55 7.97 8.77 1apfA10 TRP 23 HA -0.01 0.11 0.98 -0.75 4.62 4.95 1apfA10 TRP 23 HB2 -0.01 -0.09 -0.09 -0.04 3.23 3.00 1apfA10 TRP 23 HB3 0.03 0.07 -0.07 -0.04 3.23 3.22 1apfA10 TRP 23 HD1 -0.57 -0.05 -0.18 -0.04 7.22 6.38 1apfA10 TRP 23 HE1 -4.43 -0.05 -0.16 -0.04 10.20 5.52 1apfA10 TRP 23 HE3 0.15 -0.05 -0.09 -0.04 7.59 7.56 1apfA10 TRP 23 HZ2 -0.38 -0.00 -0.06 -0.04 7.44 6.95 1apfA10 TRP 23 HZ3 0.20 0.03 -0.04 -0.04 7.13 7.28 1apfA10 TRP 23 HH2 -0.07 0.00 -0.02 -0.04 7.19 7.06 1apfA10 PHE 24 H 0.52 0.19 0.10 -0.55 8.34 8.60 1apfA10 PHE 24 HA 0.16 0.20 0.61 -0.75 4.62 4.84 1apfA10 PHE 24 HB2 0.05 -0.00 0.17 -0.04 3.15 3.33 1apfA10 PHE 24 HB3 0.11 -0.01 0.23 -0.04 3.06 3.35 1apfA10 PHE 24 HD2 -0.02 -0.07 -0.11 -0.04 7.28 7.04 1apfA10 PHE 24 HE2 -0.05 -0.03 0.00 -0.04 7.38 7.25 1apfA10 PHE 24 HZ -0.05 -0.05 0.00 -0.04 7.32 7.18 1apfA10 TYR 25 H 0.63 0.42 -0.39 -0.55 8.29 8.41 1apfA10 TYR 25 HA 0.17 0.24 0.89 -0.75 4.56 5.11 1apfA10 TYR 25 HB2 0.07 0.08 -0.33 -0.04 3.06 2.83 1apfA10 TYR 25 HB3 -0.04 -0.11 -0.54 -0.04 2.98 2.25 1apfA10 TYR 25 HD2 0.15 -0.06 -0.32 -0.04 7.15 6.88 1apfA10 TYR 25 HE2 0.05 -0.00 -0.02 -0.04 6.85 6.83 1apfA10 PRO 26 HA 0.34 0.13 0.34 -0.51 4.44 4.74 1apfA10 PRO 26 HB2 0.08 0.04 0.01 -0.04 2.28 2.36 1apfA10 PRO 26 HB3 0.05 0.04 0.07 -0.04 2.02 2.14 1apfA10 PRO 26 HG2 0.02 0.02 -0.00 -0.04 2.03 2.02 1apfA10 PRO 26 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1apfA10 PRO 26 HD2 -0.24 0.09 0.20 -0.04 3.68 3.69 1apfA10 PRO 26 HD3 -0.07 0.21 0.10 -0.04 3.65 3.84 1apfA10 SER 27 H 0.14 0.06 -0.55 -0.55 8.46 7.56 1apfA10 SER 27 HA -0.09 0.12 0.53 -0.75 4.49 4.30 1apfA10 SER 27 HB2 -0.07 0.01 0.02 -0.04 3.95 3.87 1apfA10 SER 27 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.87 1apfA10 GLY 28 H -0.15 0.43 -0.62 -0.55 8.43 7.55 1apfA10 GLY 28 HA2 -2.82 0.05 0.21 -0.51 4.01 0.94 1apfA10 GLY 28 HA3 -0.90 0.08 0.76 -0.51 4.01 3.44 1apfA10 CYS 29 H -0.32 0.22 -0.10 -0.55 8.50 7.76 1apfA10 CYS 29 HA -0.37 0.14 0.63 -0.75 4.58 4.23 1apfA10 CYS 29 HB2 -0.19 0.17 -0.17 -0.04 2.97 2.74 1apfA10 CYS 29 HB3 -0.29 0.01 -0.00 -0.04 2.97 2.65 1apfA10 PRO 30 HA -0.97 0.13 0.63 -0.51 4.44 3.73 1apfA10 PRO 30 HB2 -0.93 0.08 0.02 -0.04 2.28 1.41 1apfA10 PRO 30 HB3 -2.69 0.03 0.03 -0.04 2.02 -0.65 1apfA10 PRO 30 HG2 -1.82 0.06 -0.17 -0.04 2.03 0.06 1apfA10 PRO 30 HG3 -3.83 0.07 -0.05 -0.04 2.03 -1.83 1apfA10 PRO 30 HD2 -2.07 0.01 0.09 -0.04 3.68 1.68 1apfA10 PRO 30 HD3 -1.88 0.13 -0.02 -0.04 3.65 1.84 1apfA10 SER 31 H -0.30 0.11 0.08 -0.55 8.46 7.80 1apfA10 SER 31 HA -0.07 0.03 0.39 -0.75 4.49 4.09 1apfA10 SER 31 HB2 -0.06 0.01 0.12 -0.04 3.95 3.99 1apfA10 SER 31 HB3 -0.04 0.01 0.11 -0.04 3.93 3.97 1apfA10 GLY 32 H -0.01 0.17 0.22 -0.55 8.43 8.26 1apfA10 GLY 32 HA2 -0.09 -0.00 0.33 -0.51 4.01 3.74 1apfA10 GLY 32 HA3 -0.09 0.13 0.70 -0.51 4.01 4.24 1apfA10 TRP 33 H 0.16 0.39 0.02 -0.55 7.97 7.99 1apfA10 TRP 33 HA -0.05 0.29 0.73 -0.75 4.62 4.83 1apfA10 TRP 33 HB2 -0.39 0.17 0.01 -0.04 3.23 2.98 1apfA10 TRP 33 HB3 -0.17 -0.25 -0.06 -0.04 3.23 2.71 1apfA10 TRP 33 HD1 -0.39 0.16 -0.70 -0.04 7.22 6.25 1apfA10 TRP 33 HE1 -0.08 0.03 -0.16 -0.04 10.20 9.95 1apfA10 TRP 33 HE3 0.17 -0.19 -0.62 -0.04 7.59 6.91 1apfA10 TRP 33 HZ2 0.42 0.03 -0.09 -0.04 7.44 7.76 1apfA10 TRP 33 HZ3 0.31 -0.01 -0.09 -0.04 7.13 7.30 1apfA10 TRP 33 HH2 0.29 0.03 -0.07 -0.04 7.19 7.39 1apfA10 HIS 34 H 0.19 0.63 0.25 -0.55 8.41 8.95 1apfA10 HIS 34 HA -0.01 0.13 0.75 -0.75 4.63 4.74 1apfA10 HIS 34 HB2 -0.03 0.02 -0.22 -0.04 3.26 2.99 1apfA10 HIS 34 HB3 -0.01 0.07 0.12 -0.04 3.20 3.34 1apfA10 HIS 34 HD2 -0.04 0.01 0.04 -0.04 6.97 6.94 1apfA10 HIS 34 HE1 -0.02 -0.03 0.03 -0.04 7.75 7.69 1apfA10 ASN 35 H 0.07 0.03 -0.04 -0.55 8.53 8.04 1apfA10 ASN 35 HA 0.09 -0.04 0.44 -0.75 4.76 4.49 1apfA10 ASN 35 HB2 -0.14 -0.00 -0.10 -0.04 2.88 2.60 1apfA10 ASN 35 HB3 -0.13 0.19 -0.06 -0.04 2.79 2.75 1apfA10 ASN 35 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.88 1apfA10 ASN 35 HD22 0.09 0.47 -0.11 -0.04 7.74 8.16 1apfA10 CYS 36 H 0.13 0.51 0.53 -0.55 8.50 9.12 1apfA10 CYS 36 HA 0.09 0.25 0.82 -0.75 4.58 4.98 1apfA10 CYS 36 HB2 0.12 0.15 -0.12 -0.04 2.97 3.09 1apfA10 CYS 36 HB3 0.20 -0.21 -0.47 -0.04 2.97 2.46 1apfA10 LYS 37 H 0.10 0.49 0.35 -0.55 8.42 8.80 1apfA10 LYS 37 HA -0.06 0.06 0.91 -0.75 4.32 4.47 1apfA10 LYS 37 HB2 0.06 -0.17 -0.07 -0.04 1.87 1.65 1apfA10 LYS 37 HB3 0.09 0.14 0.14 -0.04 1.79 2.12 1apfA10 LYS 37 HG2 0.07 0.21 -0.28 -0.04 1.46 1.42 1apfA10 LYS 37 HG3 -0.05 -0.10 0.08 -0.04 1.46 1.35 1apfA10 LYS 37 HD2 0.13 0.09 -0.03 -0.04 1.69 1.84 1apfA10 LYS 37 HD3 0.08 -0.08 -0.05 -0.04 1.68 1.59 1apfA10 LYS 37 HE2 0.07 -0.14 -0.22 -0.04 2.99 2.66 1apfA10 LYS 37 HE3 0.07 0.08 -0.24 -0.04 2.99 2.86 1apfA10 ALA 38 H -0.40 0.20 0.10 -0.55 8.40 7.76 1apfA10 ALA 38 HA 0.03 0.17 0.70 -0.75 4.34 4.50 1apfA10 ALA 38 HB3 -0.17 0.02 0.10 -0.04 1.41 1.32 1apfA10 HIS 39 H -0.10 0.04 -0.68 -0.55 8.41 7.14 1apfA10 HIS 39 HA 0.08 0.17 0.77 -0.75 4.63 4.89 1apfA10 HIS 39 HB2 0.05 -0.01 0.13 -0.04 3.26 3.40 1apfA10 HIS 39 HB3 0.04 0.02 0.09 -0.04 3.20 3.30 1apfA10 HIS 39 HD2 0.04 0.03 -0.01 -0.04 6.97 7.00 1apfA10 HIS 39 HE1 0.04 0.03 -0.06 -0.04 7.75 7.72 1apfA10 GLY 40 H 0.13 0.14 -0.12 -0.55 8.43 8.03 1apfA10 GLY 40 HA2 -0.08 0.26 0.16 -0.51 4.01 3.84 1apfA10 GLY 40 HA3 0.01 0.05 0.47 -0.51 4.01 4.04 1apfA10 PRO 41 HA -0.04 0.10 0.25 -0.51 4.44 4.25 1apfA10 PRO 41 HB2 -0.04 -0.20 -0.06 -0.04 2.28 1.94 1apfA10 PRO 41 HB3 -0.00 0.09 0.01 -0.04 2.02 2.08 1apfA10 PRO 41 HG2 -0.03 0.03 -0.51 -0.04 2.03 1.48 1apfA10 PRO 41 HG3 0.05 0.10 -0.17 -0.04 2.03 1.96 1apfA10 PRO 41 HD2 0.11 -0.00 -0.03 -0.04 3.68 3.72 1apfA10 PRO 41 HD3 0.05 0.08 -0.02 -0.04 3.65 3.72 1apfA10 ASN 42 H -0.10 0.17 0.12 -0.55 8.53 8.17 1apfA10 ASN 42 HA -0.29 0.26 0.74 -0.75 4.76 4.72 1apfA10 ASN 42 HB2 -0.11 0.02 0.07 -0.04 2.88 2.82 1apfA10 ASN 42 HB3 -0.10 -0.01 0.06 -0.04 2.79 2.70 1apfA10 ASN 42 HD21 -0.16 0.03 0.10 -0.04 7.03 6.95 1apfA10 ASN 42 HD22 -0.12 -0.00 0.07 -0.04 7.74 7.64 1apfA10 ILE 43 H -0.13 -0.08 -0.26 -0.55 8.25 7.23 1apfA10 ILE 43 HA -0.21 0.26 0.74 -0.75 4.18 4.22 1apfA10 ILE 43 HB 0.02 0.01 0.02 -0.04 1.89 1.90 1apfA10 ILE 43 HG12 -0.06 0.06 -0.07 -0.04 1.49 1.38 1apfA10 ILE 43 HG13 -0.06 -0.19 -0.00 -0.04 1.21 0.92 1apfA10 ILE 43 HG23 -0.03 0.01 0.06 -0.04 0.93 0.93 1apfA10 ILE 43 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1apfA10 GLY 44 H -0.39 0.19 -1.18 -0.55 8.43 6.49 1apfA10 GLY 44 HA2 -0.40 -0.02 0.22 -0.51 4.01 3.30 1apfA10 GLY 44 HA3 -0.03 0.33 0.91 -0.51 4.01 4.70 1apfA10 TRP 45 H 0.25 0.57 0.30 -0.55 7.97 8.54 1apfA10 TRP 45 HA 0.05 0.17 0.27 -0.75 4.62 4.36 1apfA10 TRP 45 HB2 0.10 -0.06 -0.13 -0.04 3.23 3.10 1apfA10 TRP 45 HB3 0.04 0.05 0.11 -0.04 3.23 3.39 1apfA10 TRP 45 HD1 0.13 0.10 0.01 -0.04 7.22 7.43 1apfA10 TRP 45 HE1 0.04 0.18 0.05 -0.04 10.20 10.43 1apfA10 TRP 45 HE3 0.01 -0.03 0.03 -0.04 7.59 7.56 1apfA10 TRP 45 HZ2 0.01 0.05 -0.03 -0.04 7.44 7.42 1apfA10 TRP 45 HZ3 0.01 -0.04 0.00 -0.04 7.13 7.06 1apfA10 TRP 45 HH2 0.01 -0.04 -0.01 -0.04 7.19 7.10 1apfA10 CYS 46 H 0.30 0.42 0.23 -0.55 8.50 8.89 1apfA10 CYS 46 HA 0.21 0.09 0.79 -0.75 4.58 4.91 1apfA10 CYS 46 HB2 0.11 0.06 -0.10 -0.04 2.97 3.00 1apfA10 CYS 46 HB3 0.13 -0.07 0.07 -0.04 2.97 3.07 1apfA10 CYS 47 H 0.36 0.83 0.20 -0.55 8.50 9.34 1apfA10 CYS 47 HA 0.26 -0.11 0.84 -0.75 4.58 4.81 1apfA10 CYS 47 HB2 0.38 0.16 -0.04 -0.04 2.97 3.42 1apfA10 CYS 47 HB3 0.43 -0.12 0.11 -0.04 2.97 3.34 1apfA10 LYS 48 H 0.39 0.15 0.05 -0.55 8.42 8.45 1apfA10 LYS 48 HA 0.40 0.09 0.71 -0.75 4.32 4.76 1apfA10 LYS 48 HB2 0.19 0.07 -0.22 -0.04 1.87 1.87 1apfA10 LYS 48 HB3 0.12 0.10 -0.08 -0.04 1.79 1.88 1apfA10 LYS 48 HG2 0.05 0.24 0.01 -0.04 1.46 1.72 1apfA10 LYS 48 HG3 -0.02 -0.11 -0.09 -0.04 1.46 1.20 1apfA10 LYS 48 HD2 -0.03 -0.34 0.15 -0.04 1.69 1.43 1apfA10 LYS 48 HD3 0.19 -0.05 -0.00 -0.04 1.68 1.78 1apfA10 LYS 48 HE2 0.05 0.11 -0.14 -0.04 2.99 2.97 1apfA10 LYS 48 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1apfA10 LYS 49 H -0.44 0.16 0.05 -0.55 8.42 7.63 1apfA10 LYS 49 HA -0.56 0.40 0.63 -0.75 4.32 4.03 1apfA10 LYS 49 HB2 -0.47 -0.02 0.10 -0.04 1.87 1.43 1apfA10 LYS 49 HB3 -0.45 0.05 0.11 -0.04 1.79 1.46 1apfA10 LYS 49 HG2 -1.89 0.11 -0.18 -0.04 1.46 -0.53 1apfA10 LYS 49 HG3 -2.18 -0.09 -0.06 -0.04 1.46 -0.91 1apfA10 LYS 49 HD2 -0.39 -0.02 -0.01 -0.04 1.69 1.24 1apfA10 LYS 49 HD3 -0.40 0.02 0.00 -0.04 1.68 1.26 1apfA10 LYS 49 HE2 -0.17 0.03 -0.09 -0.04 2.99 2.72 1apfA10 LYS 49 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.85