============================================================================= 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 41.403 -1.281 2.815 -99.200 -91.000 TRP6 23 1.020 43.481 -1.435 3.829 -99.200 -91.000 PHE 24 1.000 47.026 3.749 -1.037 -99.200 -91.000 TYR 25 0.840 46.568 -5.355 1.435 -99.200 -91.000 TRP 33 1.040 39.538 -4.404 5.278 -99.200 -91.000 TRP6 33 1.020 38.789 -2.229 5.496 -99.200 -91.000 HIS 34 0.900 32.829 -9.873 0.422 -99.200 -91.000 HIS 39 0.900 31.316 0.302 -9.684 -99.200 -91.000 TRP 45 1.040 41.971 -2.857 -5.162 -99.200 -91.000 TRP6 45 1.020 41.276 -3.709 -7.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA6 GLY 1 HA2 -0.21 -0.09 0.23 -0.51 4.01 3.42 1apfA6 GLY 1 HA3 -0.24 0.00 0.13 -0.51 4.01 3.40 1apfA6 VAL 2 H -0.10 0.05 0.15 -0.55 8.24 7.78 1apfA6 VAL 2 HA -0.01 0.19 0.74 -0.75 4.13 4.30 1apfA6 VAL 2 HB -0.02 -0.07 0.08 -0.04 2.12 2.07 1apfA6 VAL 2 HG13 -0.00 0.06 0.09 -0.04 0.97 1.08 1apfA6 VAL 2 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 1apfA6 PRO 3 HA 0.07 0.20 0.85 -0.51 4.44 5.05 1apfA6 PRO 3 HB2 0.05 -0.08 0.15 -0.04 2.28 2.35 1apfA6 PRO 3 HB3 0.06 0.14 0.27 -0.04 2.02 2.45 1apfA6 PRO 3 HG2 0.02 -0.02 0.09 -0.04 2.03 2.09 1apfA6 PRO 3 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 1apfA6 PRO 3 HD2 0.01 0.04 0.31 -0.04 3.68 4.00 1apfA6 PRO 3 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 1apfA6 CYS 4 H 0.06 0.15 0.09 -0.55 8.50 8.26 1apfA6 CYS 4 HA 0.03 0.23 0.78 -0.75 4.58 4.86 1apfA6 CYS 4 HB2 0.03 0.00 0.01 -0.04 2.97 2.98 1apfA6 CYS 4 HB3 0.04 0.05 -0.21 -0.04 2.97 2.81 1apfA6 LEU 5 H 0.03 0.17 0.04 -0.55 8.37 8.06 1apfA6 LEU 5 HA 0.04 0.15 0.70 -0.75 4.35 4.48 1apfA6 LEU 5 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 1apfA6 LEU 5 HB3 0.03 -0.04 0.23 -0.04 1.64 1.82 1apfA6 LEU 5 HG 0.03 0.19 0.02 -0.04 1.64 1.85 1apfA6 LEU 5 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1apfA6 LEU 5 HD23 0.03 -0.03 0.03 -0.04 0.89 0.88 1apfA6 CYS 6 H 0.05 0.37 0.01 -0.55 8.50 8.38 1apfA6 CYS 6 HA 0.03 0.07 0.31 -0.75 4.58 4.23 1apfA6 CYS 6 HB2 0.04 -0.05 -0.19 -0.04 2.97 2.74 1apfA6 CYS 6 HB3 0.03 -0.10 -0.43 -0.04 2.97 2.43 1apfA6 ASP 7 H -0.03 0.07 0.04 -0.55 8.40 7.93 1apfA6 ASP 7 HA 0.09 0.11 0.33 -0.75 4.63 4.41 1apfA6 ASP 7 HB2 -0.33 -0.13 0.20 -0.04 2.71 2.41 1apfA6 ASP 7 HB3 -0.06 0.19 0.25 -0.04 2.70 3.03 1apfA6 SER 8 H 0.02 0.09 -0.24 -0.55 8.46 7.79 1apfA6 SER 8 HA 0.03 0.15 0.57 -0.75 4.49 4.49 1apfA6 SER 8 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 1apfA6 SER 8 HB3 0.03 0.02 0.02 -0.04 3.93 3.96 1apfA6 ASP 9 H 0.04 0.14 -0.76 -0.55 8.40 7.26 1apfA6 ASP 9 HA 0.03 0.08 0.42 -0.75 4.63 4.41 1apfA6 ASP 9 HB2 0.04 -0.21 0.15 -0.04 2.71 2.66 1apfA6 ASP 9 HB3 0.04 0.07 0.16 -0.04 2.70 2.93 1apfA6 GLY 10 H 0.02 0.48 0.19 -0.55 8.43 8.58 1apfA6 GLY 10 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1apfA6 GLY 10 HA3 0.02 0.09 0.39 -0.51 4.01 4.00 1apfA6 PRO 11 HA 0.01 0.08 0.33 -0.51 4.44 4.36 1apfA6 PRO 11 HB2 0.02 0.00 0.09 -0.04 2.28 2.35 1apfA6 PRO 11 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 1apfA6 PRO 11 HG2 0.02 0.05 -0.04 -0.04 2.03 2.02 1apfA6 PRO 11 HG3 0.03 0.04 0.03 -0.04 2.03 2.08 1apfA6 PRO 11 HD2 0.03 0.17 -0.14 -0.04 3.68 3.69 1apfA6 PRO 11 HD3 0.03 0.11 0.04 -0.04 3.65 3.79 1apfA6 ARG 12 H 0.02 0.10 -0.49 -0.55 8.46 7.54 1apfA6 ARG 12 HA 0.01 0.14 0.84 -0.75 4.34 4.57 1apfA6 ARG 12 HB2 0.02 0.19 0.16 -0.04 1.90 2.22 1apfA6 ARG 12 HB3 0.01 0.09 -0.03 -0.04 1.80 1.83 1apfA6 ARG 12 HG2 0.01 -0.03 0.01 -0.04 1.67 1.61 1apfA6 ARG 12 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 1apfA6 ARG 12 HD2 0.01 0.04 -0.41 -0.04 3.22 2.83 1apfA6 ARG 12 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1apfA6 PRO 13 HA 0.01 0.07 0.40 -0.51 4.44 4.40 1apfA6 PRO 13 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.31 1apfA6 PRO 13 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1apfA6 PRO 13 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.98 1apfA6 PRO 13 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 1apfA6 PRO 13 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 1apfA6 PRO 13 HD3 0.00 0.19 0.20 -0.04 3.65 4.01 1apfA6 ARG 14 H 0.00 0.13 0.15 -0.55 8.46 8.18 1apfA6 ARG 14 HA 0.00 -0.04 0.33 -0.75 4.34 3.88 1apfA6 ARG 14 HB2 -0.01 0.15 -0.34 -0.04 1.90 1.67 1apfA6 ARG 14 HB3 -0.01 0.07 0.17 -0.04 1.80 2.00 1apfA6 ARG 14 HG2 -0.01 -0.01 0.07 -0.04 1.67 1.68 1apfA6 ARG 14 HG3 -0.01 -0.07 -0.03 -0.04 1.67 1.52 1apfA6 ARG 14 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1apfA6 ARG 14 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 1apfA6 GLY 15 H 0.01 0.03 -0.75 -0.55 8.43 7.18 1apfA6 GLY 15 HA2 0.02 0.24 0.49 -0.51 4.01 4.24 1apfA6 GLY 15 HA3 0.02 0.10 0.14 -0.51 4.01 3.76 1apfA6 ASN 16 H 0.01 -0.06 -0.25 -0.55 8.53 7.68 1apfA6 ASN 16 HA 0.01 0.12 0.40 -0.75 4.76 4.55 1apfA6 ASN 16 HB2 0.01 -0.03 0.03 -0.04 2.88 2.85 1apfA6 ASN 16 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 1apfA6 ASN 16 HD21 0.01 0.03 0.00 -0.04 7.03 7.03 1apfA6 ASN 16 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1apfA6 THR 17 H 0.01 0.06 -0.26 -0.55 8.28 7.55 1apfA6 THR 17 HA 0.01 0.11 0.56 -0.75 4.39 4.31 1apfA6 THR 17 HB 0.01 0.07 0.14 -0.04 4.32 4.49 1apfA6 THR 17 HG23 0.01 0.00 0.04 -0.04 1.22 1.23 1apfA6 LEU 18 H 0.02 0.49 -0.61 -0.55 8.37 7.72 1apfA6 LEU 18 HA 0.04 -0.05 0.35 -0.75 4.35 3.94 1apfA6 LEU 18 HB2 0.03 0.25 0.21 -0.04 1.64 2.09 1apfA6 LEU 18 HB3 0.06 -0.00 0.05 -0.04 1.64 1.71 1apfA6 LEU 18 HG 0.04 -0.03 0.08 -0.04 1.64 1.69 1apfA6 LEU 18 HD13 0.02 0.00 -0.15 -0.04 0.93 0.76 1apfA6 LEU 18 HD23 0.04 0.01 0.00 -0.04 0.89 0.91 1apfA6 SER 19 H 0.05 0.10 0.16 -0.55 8.46 8.23 1apfA6 SER 19 HA 0.03 0.26 0.70 -0.75 4.49 4.73 1apfA6 SER 19 HB2 0.04 0.06 0.10 -0.04 3.95 4.10 1apfA6 SER 19 HB3 0.05 -0.05 0.07 -0.04 3.93 3.96 1apfA6 GLY 20 H 0.09 0.14 0.10 -0.55 8.43 8.22 1apfA6 GLY 20 HA2 0.18 -0.03 0.39 -0.51 4.01 4.05 1apfA6 GLY 20 HA3 0.21 0.14 0.41 -0.51 4.01 4.26 1apfA6 ILE 21 H 0.56 0.61 0.34 -0.55 8.25 9.22 1apfA6 ILE 21 HA 0.11 0.21 0.70 -0.75 4.18 4.44 1apfA6 ILE 21 HB 0.68 -0.11 -0.10 -0.04 1.89 2.32 1apfA6 ILE 21 HG12 0.15 0.08 -0.15 -0.04 1.49 1.53 1apfA6 ILE 21 HG13 0.07 0.06 -0.55 -0.04 1.21 0.76 1apfA6 ILE 21 HG23 -0.41 -0.02 -0.20 -0.04 0.93 0.26 1apfA6 ILE 21 HD13 0.19 0.02 -0.34 -0.04 0.88 0.70 1apfA6 LEU 22 H -0.07 0.65 0.22 -0.55 8.37 8.63 1apfA6 LEU 22 HA 0.05 -0.04 0.49 -0.75 4.35 4.10 1apfA6 LEU 22 HB2 0.02 0.10 -0.07 -0.04 1.64 1.65 1apfA6 LEU 22 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.63 1apfA6 LEU 22 HG -0.20 -0.08 0.15 -0.04 1.64 1.47 1apfA6 LEU 22 HD13 0.07 0.04 -0.26 -0.04 0.93 0.74 1apfA6 LEU 22 HD23 -0.03 0.02 0.05 -0.04 0.89 0.89 1apfA6 TRP 23 H 0.19 0.53 -0.18 -0.55 7.97 7.97 1apfA6 TRP 23 HA 0.03 0.11 0.99 -0.75 4.62 5.01 1apfA6 TRP 23 HB2 -0.01 0.14 0.04 -0.04 3.23 3.35 1apfA6 TRP 23 HB3 -0.00 -0.06 -0.15 -0.04 3.23 2.97 1apfA6 TRP 23 HD1 -0.63 -0.03 -0.23 -0.04 7.22 6.30 1apfA6 TRP 23 HE1 -4.50 -0.03 -0.19 -0.04 10.20 5.44 1apfA6 TRP 23 HE3 0.13 -0.07 -0.10 -0.04 7.59 7.50 1apfA6 TRP 23 HZ2 -0.31 0.01 -0.07 -0.04 7.44 7.02 1apfA6 TRP 23 HZ3 0.19 0.02 -0.05 -0.04 7.13 7.25 1apfA6 TRP 23 HH2 -0.05 -0.01 -0.03 -0.04 7.19 7.07 1apfA6 PHE 24 H 0.53 0.23 0.06 -0.55 8.34 8.61 1apfA6 PHE 24 HA 0.18 0.13 0.52 -0.75 4.62 4.70 1apfA6 PHE 24 HB2 0.04 0.02 0.13 -0.04 3.15 3.30 1apfA6 PHE 24 HB3 0.12 -0.00 0.20 -0.04 3.06 3.34 1apfA6 PHE 24 HD2 -0.06 -0.05 -0.12 -0.04 7.28 7.01 1apfA6 PHE 24 HE2 -0.06 0.04 -0.03 -0.04 7.38 7.29 1apfA6 PHE 24 HZ -0.05 -0.04 -0.03 -0.04 7.32 7.16 1apfA6 TYR 25 H 0.61 0.35 -0.38 -0.55 8.29 8.32 1apfA6 TYR 25 HA 0.17 0.21 0.94 -0.75 4.56 5.12 1apfA6 TYR 25 HB2 0.04 -0.01 -0.13 -0.04 3.06 2.92 1apfA6 TYR 25 HB3 -0.04 0.03 -0.20 -0.04 2.98 2.73 1apfA6 TYR 25 HD2 0.12 -0.06 -0.30 -0.04 7.15 6.87 1apfA6 TYR 25 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1apfA6 PRO 26 HA 0.30 0.14 0.66 -0.51 4.44 5.02 1apfA6 PRO 26 HB2 0.07 0.03 0.03 -0.04 2.28 2.36 1apfA6 PRO 26 HB3 0.06 0.04 0.09 -0.04 2.02 2.16 1apfA6 PRO 26 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1apfA6 PRO 26 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 1apfA6 PRO 26 HD2 -0.23 0.10 0.26 -0.04 3.68 3.77 1apfA6 PRO 26 HD3 -0.08 0.21 0.14 -0.04 3.65 3.89 1apfA6 SER 27 H 0.10 0.14 -0.08 -0.55 8.46 8.08 1apfA6 SER 27 HA -0.06 0.11 0.53 -0.75 4.49 4.31 1apfA6 SER 27 HB2 -0.05 0.02 0.15 -0.04 3.95 4.02 1apfA6 SER 27 HB3 0.00 -0.04 0.05 -0.04 3.93 3.91 1apfA6 GLY 28 H -0.30 0.17 -1.04 -0.55 8.43 6.72 1apfA6 GLY 28 HA2 -2.79 0.00 0.20 -0.51 4.01 0.92 1apfA6 GLY 28 HA3 -0.92 0.08 0.47 -0.51 4.01 3.12 1apfA6 CYS 29 H -0.44 0.03 0.04 -0.55 8.50 7.58 1apfA6 CYS 29 HA -0.29 0.04 0.27 -0.75 4.58 3.84 1apfA6 CYS 29 HB2 -0.16 0.12 -0.17 -0.04 2.97 2.72 1apfA6 CYS 29 HB3 -0.11 0.03 -0.01 -0.04 2.97 2.83 1apfA6 PRO 30 HA -0.90 0.11 0.59 -0.51 4.44 3.73 1apfA6 PRO 30 HB2 -1.16 0.07 0.01 -0.04 2.28 1.16 1apfA6 PRO 30 HB3 -2.76 0.01 0.03 -0.04 2.02 -0.74 1apfA6 PRO 30 HG2 -2.03 0.05 -0.12 -0.04 2.03 -0.11 1apfA6 PRO 30 HG3 -4.33 0.05 -0.05 -0.04 2.03 -2.34 1apfA6 PRO 30 HD2 -1.61 0.00 0.11 -0.04 3.68 2.13 1apfA6 PRO 30 HD3 -1.37 0.10 0.04 -0.04 3.65 2.38 1apfA6 SER 31 H -0.34 0.09 0.11 -0.55 8.46 7.78 1apfA6 SER 31 HA -0.09 0.02 0.38 -0.75 4.49 4.06 1apfA6 SER 31 HB2 -0.08 0.01 0.14 -0.04 3.95 3.99 1apfA6 SER 31 HB3 -0.06 0.01 0.09 -0.04 3.93 3.93 1apfA6 GLY 32 H -0.02 0.15 0.22 -0.55 8.43 8.23 1apfA6 GLY 32 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.74 1apfA6 GLY 32 HA3 -0.08 0.13 0.67 -0.51 4.01 4.22 1apfA6 TRP 33 H 0.16 0.39 -0.03 -0.55 7.97 7.94 1apfA6 TRP 33 HA -0.03 0.30 1.02 -0.75 4.62 5.16 1apfA6 TRP 33 HB2 -0.35 0.13 -0.02 -0.04 3.23 2.96 1apfA6 TRP 33 HB3 -0.11 -0.24 0.09 -0.04 3.23 2.93 1apfA6 TRP 33 HD1 -0.39 0.23 -0.66 -0.04 7.22 6.37 1apfA6 TRP 33 HE1 -0.12 0.01 -0.16 -0.04 10.20 9.89 1apfA6 TRP 33 HE3 0.21 -0.15 -0.40 -0.04 7.59 7.21 1apfA6 TRP 33 HZ2 0.42 0.01 -0.11 -0.04 7.44 7.72 1apfA6 TRP 33 HZ3 0.31 -0.09 -0.17 -0.04 7.13 7.14 1apfA6 TRP 33 HH2 0.30 0.05 -0.13 -0.04 7.19 7.37 1apfA6 HIS 34 H 0.25 0.39 0.25 -0.55 8.41 8.76 1apfA6 HIS 34 HA 0.01 0.16 0.73 -0.75 4.63 4.77 1apfA6 HIS 34 HB2 -0.02 0.02 -0.38 -0.04 3.26 2.83 1apfA6 HIS 34 HB3 0.00 0.04 0.04 -0.04 3.20 3.23 1apfA6 HIS 34 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1apfA6 HIS 34 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.70 1apfA6 ASN 35 H 0.16 0.02 0.06 -0.55 8.53 8.22 1apfA6 ASN 35 HA 0.16 -0.01 0.43 -0.75 4.76 4.59 1apfA6 ASN 35 HB2 -0.01 -0.06 -0.10 -0.04 2.88 2.66 1apfA6 ASN 35 HB3 0.06 0.23 0.01 -0.04 2.79 3.06 1apfA6 ASN 35 HD21 0.20 -0.07 -0.02 -0.04 7.03 7.09 1apfA6 ASN 35 HD22 0.19 0.29 -0.18 -0.04 7.74 8.00 1apfA6 CYS 36 H 0.16 0.63 0.38 -0.55 8.50 9.12 1apfA6 CYS 36 HA 0.09 0.23 0.79 -0.75 4.58 4.94 1apfA6 CYS 36 HB2 0.11 0.08 -0.20 -0.04 2.97 2.92 1apfA6 CYS 36 HB3 0.19 -0.17 -0.49 -0.04 2.97 2.47 1apfA6 LYS 37 H 0.10 0.57 0.23 -0.55 8.42 8.76 1apfA6 LYS 37 HA -0.14 -0.10 0.88 -0.75 4.32 4.20 1apfA6 LYS 37 HB2 0.03 -0.06 0.05 -0.04 1.87 1.85 1apfA6 LYS 37 HB3 0.05 0.30 0.28 -0.04 1.79 2.38 1apfA6 LYS 37 HG2 -0.00 -0.23 -0.36 -0.04 1.46 0.82 1apfA6 LYS 37 HG3 -0.08 0.01 -0.03 -0.04 1.46 1.33 1apfA6 LYS 37 HD2 0.03 -0.00 -0.34 -0.04 1.69 1.34 1apfA6 LYS 37 HD3 0.08 0.06 -0.20 -0.04 1.68 1.58 1apfA6 LYS 37 HE2 0.05 0.08 -0.06 -0.04 2.99 3.02 1apfA6 LYS 37 HE3 0.04 -0.13 -0.32 -0.04 2.99 2.54 1apfA6 ALA 38 H -0.35 0.27 0.17 -0.55 8.40 7.95 1apfA6 ALA 38 HA 0.07 0.13 0.53 -0.75 4.34 4.31 1apfA6 ALA 38 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1apfA6 HIS 39 H -0.13 0.06 -1.22 -0.55 8.41 6.57 1apfA6 HIS 39 HA 0.05 0.19 0.69 -0.75 4.63 4.80 1apfA6 HIS 39 HB2 0.03 -0.02 -0.06 -0.04 3.26 3.17 1apfA6 HIS 39 HB3 0.02 0.03 0.09 -0.04 3.20 3.30 1apfA6 HIS 39 HD2 0.03 0.05 -0.05 -0.04 6.97 6.96 1apfA6 HIS 39 HE1 0.04 0.05 -0.07 -0.04 7.75 7.72 1apfA6 GLY 40 H 0.10 0.27 -0.01 -0.55 8.43 8.25 1apfA6 GLY 40 HA2 -0.16 0.08 0.31 -0.51 4.01 3.74 1apfA6 GLY 40 HA3 -0.10 0.04 0.78 -0.51 4.01 4.23 1apfA6 PRO 41 HA -0.06 0.22 0.31 -0.51 4.44 4.40 1apfA6 PRO 41 HB2 -0.07 -0.20 0.16 -0.04 2.28 2.13 1apfA6 PRO 41 HB3 -0.02 0.08 0.09 -0.04 2.02 2.12 1apfA6 PRO 41 HG2 -0.08 0.13 -0.23 -0.04 2.03 1.81 1apfA6 PRO 41 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.00 1apfA6 PRO 41 HD2 0.03 0.21 0.42 -0.04 3.68 4.29 1apfA6 PRO 41 HD3 0.02 0.01 0.19 -0.04 3.65 3.82 1apfA6 ASN 42 H -0.13 0.16 0.16 -0.55 8.53 8.17 1apfA6 ASN 42 HA -0.34 0.21 0.73 -0.75 4.76 4.60 1apfA6 ASN 42 HB2 -0.14 0.03 0.08 -0.04 2.88 2.81 1apfA6 ASN 42 HB3 -0.12 -0.00 0.08 -0.04 2.79 2.70 1apfA6 ASN 42 HD21 -0.20 0.02 0.07 -0.04 7.03 6.88 1apfA6 ASN 42 HD22 -0.14 0.01 0.04 -0.04 7.74 7.61 1apfA6 ILE 43 H -0.15 -0.07 -0.07 -0.55 8.25 7.41 1apfA6 ILE 43 HA -0.24 0.22 0.56 -0.75 4.18 3.97 1apfA6 ILE 43 HB -0.00 0.05 0.16 -0.04 1.89 2.05 1apfA6 ILE 43 HG12 -0.06 -0.17 0.05 -0.04 1.49 1.27 1apfA6 ILE 43 HG13 -0.03 0.12 -0.14 -0.04 1.21 1.12 1apfA6 ILE 43 HG23 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1apfA6 ILE 43 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 1apfA6 GLY 44 H -0.34 0.09 -1.49 -0.55 8.43 6.14 1apfA6 GLY 44 HA2 -0.27 0.08 0.29 -0.51 4.01 3.60 1apfA6 GLY 44 HA3 -0.13 0.04 0.38 -0.51 4.01 3.80 1apfA6 TRP 45 H 0.06 0.29 0.17 -0.55 7.97 7.95 1apfA6 TRP 45 HA 0.03 0.11 0.16 -0.75 4.62 4.17 1apfA6 TRP 45 HB2 0.10 -0.09 -0.06 -0.04 3.23 3.13 1apfA6 TRP 45 HB3 0.05 0.03 0.01 -0.04 3.23 3.28 1apfA6 TRP 45 HD1 0.10 0.01 0.09 -0.04 7.22 7.38 1apfA6 TRP 45 HE1 0.03 0.41 0.23 -0.04 10.20 10.83 1apfA6 TRP 45 HE3 0.02 0.02 0.05 -0.04 7.59 7.64 1apfA6 TRP 45 HZ2 0.00 0.09 0.07 -0.04 7.44 7.56 1apfA6 TRP 45 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 1apfA6 TRP 45 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 1apfA6 CYS 46 H 0.17 0.72 0.51 -0.55 8.50 9.36 1apfA6 CYS 46 HA 0.18 0.13 0.87 -0.75 4.58 5.00 1apfA6 CYS 46 HB2 0.08 0.09 0.19 -0.04 2.97 3.28 1apfA6 CYS 46 HB3 0.10 -0.19 0.27 -0.04 2.97 3.12 1apfA6 CYS 47 H 0.33 0.84 0.35 -0.55 8.50 9.47 1apfA6 CYS 47 HA 0.27 -0.08 0.77 -0.75 4.58 4.79 1apfA6 CYS 47 HB2 0.52 0.20 0.01 -0.04 2.97 3.66 1apfA6 CYS 47 HB3 0.48 -0.14 0.18 -0.04 2.97 3.45 1apfA6 LYS 48 H 0.43 0.08 0.16 -0.55 8.42 8.54 1apfA6 LYS 48 HA 0.40 0.06 0.75 -0.75 4.32 4.78 1apfA6 LYS 48 HB2 0.07 0.11 0.24 -0.04 1.87 2.25 1apfA6 LYS 48 HB3 0.16 -0.01 -0.12 -0.04 1.79 1.77 1apfA6 LYS 48 HG2 -0.01 0.13 -0.28 -0.04 1.46 1.26 1apfA6 LYS 48 HG3 0.04 0.11 -0.04 -0.04 1.46 1.54 1apfA6 LYS 48 HD2 0.17 -0.18 -0.40 -0.04 1.69 1.24 1apfA6 LYS 48 HD3 0.16 -0.35 -0.12 -0.04 1.68 1.32 1apfA6 LYS 48 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 1apfA6 LYS 48 HE3 0.14 0.24 -0.15 -0.04 2.99 3.18 1apfA6 LYS 49 H -0.23 0.20 0.06 -0.55 8.42 7.90 1apfA6 LYS 49 HA -0.59 0.38 0.74 -0.75 4.32 4.10 1apfA6 LYS 49 HB2 -0.41 0.01 0.08 -0.04 1.87 1.51 1apfA6 LYS 49 HB3 -0.47 0.06 0.08 -0.04 1.79 1.42 1apfA6 LYS 49 HG2 -2.29 0.12 -0.19 -0.04 1.46 -0.95 1apfA6 LYS 49 HG3 -1.91 -0.11 -0.17 -0.04 1.46 -0.76 1apfA6 LYS 49 HD2 -0.44 0.00 -0.08 -0.04 1.69 1.13 1apfA6 LYS 49 HD3 -0.35 -0.00 -0.04 -0.04 1.68 1.25 1apfA6 LYS 49 HE2 -0.32 -0.00 0.00 -0.04 2.99 2.63 1apfA6 LYS 49 HE3 -0.45 0.05 -0.04 -0.04 2.99 2.50