============================================================================= 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 41.248 -1.225 2.831 -99.200 -91.000 TRP6 23 1.020 43.331 -1.381 3.822 -99.200 -91.000 PHE 24 1.000 46.803 3.829 -0.511 -99.200 -91.000 TYR 25 0.840 46.473 -5.304 1.546 -99.200 -91.000 TRP 33 1.040 39.472 -4.420 5.332 -99.200 -91.000 TRP6 33 1.020 38.690 -2.257 5.555 -99.200 -91.000 HIS 34 0.900 32.902 -9.993 0.462 -99.200 -91.000 HIS 39 0.900 31.677 -1.488 -10.752 -99.200 -91.000 TRP 45 1.040 41.849 -2.695 -5.237 -99.200 -91.000 TRP6 45 1.020 41.237 -3.400 -7.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA2 GLY 1 HA2 -0.31 -0.06 0.13 -0.51 4.01 3.26 1apfA2 GLY 1 HA3 -0.46 0.01 0.17 -0.51 4.01 3.23 1apfA2 VAL 2 H -0.19 0.05 0.12 -0.55 8.24 7.67 1apfA2 VAL 2 HA -0.06 0.18 0.74 -0.75 4.13 4.23 1apfA2 VAL 2 HB -0.05 -0.06 0.08 -0.04 2.12 2.04 1apfA2 VAL 2 HG13 -0.02 0.07 0.06 -0.04 0.97 1.05 1apfA2 VAL 2 HG23 -0.07 -0.02 0.02 -0.04 0.95 0.84 1apfA2 PRO 3 HA 0.04 0.07 0.80 -0.51 4.44 4.84 1apfA2 PRO 3 HB2 0.04 0.01 0.07 -0.04 2.28 2.35 1apfA2 PRO 3 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1apfA2 PRO 3 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1apfA2 PRO 3 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1apfA2 PRO 3 HD2 -0.02 0.03 0.30 -0.04 3.68 3.95 1apfA2 PRO 3 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 1apfA2 CYS 4 H 0.07 0.63 0.28 -0.55 8.50 8.93 1apfA2 CYS 4 HA 0.03 0.20 0.76 -0.75 4.58 4.82 1apfA2 CYS 4 HB2 0.05 0.07 0.03 -0.04 2.97 3.07 1apfA2 CYS 4 HB3 0.03 0.08 -0.12 -0.04 2.97 2.91 1apfA2 LEU 5 H 0.04 0.16 0.15 -0.55 8.37 8.18 1apfA2 LEU 5 HA 0.05 0.09 0.77 -0.75 4.35 4.50 1apfA2 LEU 5 HB2 0.03 0.10 0.03 -0.04 1.64 1.77 1apfA2 LEU 5 HB3 0.03 -0.03 0.03 -0.04 1.64 1.64 1apfA2 LEU 5 HG 0.04 0.05 -0.07 -0.04 1.64 1.62 1apfA2 LEU 5 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1apfA2 LEU 5 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 1apfA2 CYS 6 H 0.06 0.17 -0.05 -0.55 8.50 8.13 1apfA2 CYS 6 HA 0.07 0.23 0.69 -0.75 4.58 4.82 1apfA2 CYS 6 HB2 0.07 0.07 -0.18 -0.04 2.97 2.89 1apfA2 CYS 6 HB3 0.08 -0.07 -0.59 -0.04 2.97 2.35 1apfA2 ASP 7 H 0.07 0.23 0.10 -0.55 8.40 8.26 1apfA2 ASP 7 HA 0.13 0.02 0.38 -0.75 4.63 4.40 1apfA2 ASP 7 HB2 0.11 0.00 0.12 -0.04 2.71 2.90 1apfA2 ASP 7 HB3 0.04 -0.01 0.33 -0.04 2.70 3.02 1apfA2 SER 8 H 0.06 0.05 -0.54 -0.55 8.46 7.48 1apfA2 SER 8 HA 0.04 0.09 0.52 -0.75 4.49 4.39 1apfA2 SER 8 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 1apfA2 SER 8 HB3 0.04 -0.02 0.09 -0.04 3.93 4.00 1apfA2 ASP 9 H 0.05 0.37 -0.76 -0.55 8.40 7.52 1apfA2 ASP 9 HA 0.03 0.08 0.75 -0.75 4.63 4.73 1apfA2 ASP 9 HB2 0.04 -0.10 -0.11 -0.04 2.71 2.50 1apfA2 ASP 9 HB3 0.05 -0.02 -0.10 -0.04 2.70 2.58 1apfA2 GLY 10 H 0.04 0.06 0.08 -0.55 8.43 8.06 1apfA2 GLY 10 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1apfA2 GLY 10 HA3 0.02 0.12 0.45 -0.51 4.01 4.08 1apfA2 PRO 11 HA 0.01 0.11 0.41 -0.51 4.44 4.46 1apfA2 PRO 11 HB2 0.01 0.03 0.17 -0.04 2.28 2.45 1apfA2 PRO 11 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 1apfA2 PRO 11 HG2 0.01 0.07 -0.07 -0.04 2.03 1.99 1apfA2 PRO 11 HG3 0.01 0.02 0.05 -0.04 2.03 2.08 1apfA2 PRO 11 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 1apfA2 PRO 11 HD3 0.01 0.09 0.16 -0.04 3.65 3.88 1apfA2 ARG 12 H 0.02 0.18 -1.18 -0.55 8.46 6.92 1apfA2 ARG 12 HA 0.01 0.15 0.73 -0.75 4.34 4.48 1apfA2 ARG 12 HB2 0.01 -0.03 -0.17 -0.04 1.90 1.68 1apfA2 ARG 12 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 1apfA2 ARG 12 HG2 0.01 -0.06 0.11 -0.04 1.67 1.68 1apfA2 ARG 12 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 1apfA2 ARG 12 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1apfA2 ARG 12 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1apfA2 PRO 13 HA 0.02 0.16 0.43 -0.51 4.44 4.54 1apfA2 PRO 13 HB2 0.02 -0.03 0.16 -0.04 2.28 2.38 1apfA2 PRO 13 HB3 0.02 0.07 0.06 -0.04 2.02 2.13 1apfA2 PRO 13 HG2 0.01 -0.01 0.00 -0.04 2.03 1.99 1apfA2 PRO 13 HG3 0.01 0.01 0.00 -0.04 2.03 2.02 1apfA2 PRO 13 HD2 0.01 0.16 -0.23 -0.04 3.68 3.58 1apfA2 PRO 13 HD3 0.01 0.16 -0.21 -0.04 3.65 3.57 1apfA2 ARG 14 H 0.01 0.72 0.28 -0.55 8.46 8.93 1apfA2 ARG 14 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1apfA2 ARG 14 HB2 0.01 -0.04 0.06 -0.04 1.90 1.88 1apfA2 ARG 14 HB3 0.01 0.04 0.07 -0.04 1.80 1.88 1apfA2 ARG 14 HG2 0.01 0.12 0.17 -0.04 1.67 1.93 1apfA2 ARG 14 HG3 0.01 -0.03 -0.14 -0.04 1.67 1.47 1apfA2 ARG 14 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1apfA2 ARG 14 HD3 0.01 0.02 0.04 -0.04 3.22 3.24 1apfA2 GLY 15 H 0.01 0.12 0.13 -0.55 8.43 8.14 1apfA2 GLY 15 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 1apfA2 GLY 15 HA3 0.01 0.03 0.25 -0.51 4.01 3.80 1apfA2 ASN 16 H 0.01 0.27 -1.13 -0.55 8.53 7.14 1apfA2 ASN 16 HA 0.02 -0.02 0.27 -0.75 4.76 4.27 1apfA2 ASN 16 HB2 0.01 -0.04 -0.10 -0.04 2.88 2.71 1apfA2 ASN 16 HB3 0.01 0.12 0.01 -0.04 2.79 2.89 1apfA2 ASN 16 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1apfA2 ASN 16 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1apfA2 THR 17 H 0.02 0.06 0.01 -0.55 8.28 7.82 1apfA2 THR 17 HA 0.02 0.20 0.59 -0.75 4.39 4.45 1apfA2 THR 17 HB 0.02 0.04 -0.02 -0.04 4.32 4.31 1apfA2 THR 17 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 1apfA2 LEU 18 H 0.02 0.16 0.05 -0.55 8.37 8.06 1apfA2 LEU 18 HA 0.04 0.22 0.77 -0.75 4.35 4.63 1apfA2 LEU 18 HB2 0.03 -0.02 0.18 -0.04 1.64 1.78 1apfA2 LEU 18 HB3 0.04 0.01 0.04 -0.04 1.64 1.69 1apfA2 LEU 18 HG 0.02 -0.01 -0.32 -0.04 1.64 1.29 1apfA2 LEU 18 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1apfA2 LEU 18 HD23 0.02 0.06 -0.29 -0.04 0.89 0.64 1apfA2 SER 19 H 0.05 0.36 0.16 -0.55 8.46 8.50 1apfA2 SER 19 HA 0.04 0.19 0.88 -0.75 4.49 4.84 1apfA2 SER 19 HB2 0.05 -0.03 -0.00 -0.04 3.95 3.93 1apfA2 SER 19 HB3 0.04 0.00 0.12 -0.04 3.93 4.05 1apfA2 GLY 20 H 0.09 0.25 0.18 -0.55 8.43 8.41 1apfA2 GLY 20 HA2 0.19 -0.02 0.59 -0.51 4.01 4.26 1apfA2 GLY 20 HA3 0.20 0.10 0.27 -0.51 4.01 4.07 1apfA2 ILE 21 H 0.56 0.54 0.31 -0.55 8.25 9.11 1apfA2 ILE 21 HA 0.09 0.08 0.99 -0.75 4.18 4.59 1apfA2 ILE 21 HB 0.35 -0.05 -0.08 -0.04 1.89 2.07 1apfA2 ILE 21 HG12 0.45 -0.15 -0.24 -0.04 1.49 1.50 1apfA2 ILE 21 HG13 0.45 0.04 -0.13 -0.04 1.21 1.53 1apfA2 ILE 21 HG23 -0.20 0.09 -0.25 -0.04 0.93 0.53 1apfA2 ILE 21 HD13 0.11 0.07 -0.18 -0.04 0.88 0.84 1apfA2 LEU 22 H -0.10 0.58 0.20 -0.55 8.37 8.51 1apfA2 LEU 22 HA 0.06 -0.03 0.47 -0.75 4.35 4.10 1apfA2 LEU 22 HB2 0.03 0.11 -0.08 -0.04 1.64 1.66 1apfA2 LEU 22 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.58 1apfA2 LEU 22 HG -0.19 0.15 0.19 -0.04 1.64 1.75 1apfA2 LEU 22 HD13 -0.20 0.02 -0.17 -0.04 0.93 0.54 1apfA2 LEU 22 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.84 1apfA2 TRP 23 H 0.23 0.54 -0.16 -0.55 7.97 8.04 1apfA2 TRP 23 HA 0.02 0.11 0.99 -0.75 4.62 4.99 1apfA2 TRP 23 HB2 0.03 0.14 0.05 -0.04 3.23 3.41 1apfA2 TRP 23 HB3 0.05 -0.05 -0.06 -0.04 3.23 3.14 1apfA2 TRP 23 HD1 -0.55 -0.03 -0.22 -0.04 7.22 6.38 1apfA2 TRP 23 HE1 -4.38 -0.05 -0.19 -0.04 10.20 5.54 1apfA2 TRP 23 HE3 0.15 -0.07 -0.07 -0.04 7.59 7.56 1apfA2 TRP 23 HZ2 -0.41 0.00 -0.08 -0.04 7.44 6.91 1apfA2 TRP 23 HZ3 0.19 0.02 -0.04 -0.04 7.13 7.25 1apfA2 TRP 23 HH2 -0.09 -0.00 -0.03 -0.04 7.19 7.03 1apfA2 PHE 24 H 0.55 0.23 0.08 -0.55 8.34 8.65 1apfA2 PHE 24 HA 0.17 0.13 0.56 -0.75 4.62 4.72 1apfA2 PHE 24 HB2 0.09 0.02 0.15 -0.04 3.15 3.37 1apfA2 PHE 24 HB3 0.11 -0.01 0.22 -0.04 3.06 3.34 1apfA2 PHE 24 HD2 -0.04 -0.08 -0.16 -0.04 7.28 6.95 1apfA2 PHE 24 HE2 -0.07 0.09 -0.00 -0.04 7.38 7.35 1apfA2 PHE 24 HZ -0.06 -0.03 -0.01 -0.04 7.32 7.17 1apfA2 TYR 25 H 0.67 0.37 -0.35 -0.55 8.29 8.43 1apfA2 TYR 25 HA 0.18 0.23 0.99 -0.75 4.56 5.20 1apfA2 TYR 25 HB2 0.06 0.06 -0.05 -0.04 3.06 3.08 1apfA2 TYR 25 HB3 -0.04 -0.10 -0.33 -0.04 2.98 2.47 1apfA2 TYR 25 HD2 0.12 -0.07 -0.31 -0.04 7.15 6.86 1apfA2 TYR 25 HE2 0.01 0.00 -0.03 -0.04 6.85 6.80 1apfA2 PRO 26 HA 0.28 0.12 0.48 -0.51 4.44 4.81 1apfA2 PRO 26 HB2 0.05 0.03 0.03 -0.04 2.28 2.36 1apfA2 PRO 26 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 1apfA2 PRO 26 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 1apfA2 PRO 26 HG3 -0.06 0.06 0.06 -0.04 2.03 2.05 1apfA2 PRO 26 HD2 -0.28 0.08 0.24 -0.04 3.68 3.68 1apfA2 PRO 26 HD3 -0.09 0.23 0.15 -0.04 3.65 3.89 1apfA2 SER 27 H 0.12 0.11 -0.30 -0.55 8.46 7.84 1apfA2 SER 27 HA -0.05 0.15 0.59 -0.75 4.49 4.43 1apfA2 SER 27 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 1apfA2 SER 27 HB3 0.01 -0.02 0.00 -0.04 3.93 3.89 1apfA2 GLY 28 H -0.15 0.25 -0.74 -0.55 8.43 7.24 1apfA2 GLY 28 HA2 -2.37 0.02 0.24 -0.51 4.01 1.39 1apfA2 GLY 28 HA3 -0.79 0.09 0.70 -0.51 4.01 3.51 1apfA2 CYS 29 H -0.35 0.13 0.06 -0.55 8.50 7.80 1apfA2 CYS 29 HA -0.25 0.14 0.56 -0.75 4.58 4.28 1apfA2 CYS 29 HB2 -0.13 0.12 -0.13 -0.04 2.97 2.78 1apfA2 CYS 29 HB3 -0.12 0.02 0.02 -0.04 2.97 2.85 1apfA2 PRO 30 HA -0.96 0.10 0.50 -0.51 4.44 3.58 1apfA2 PRO 30 HB2 -1.10 0.07 -0.02 -0.04 2.28 1.19 1apfA2 PRO 30 HB3 -2.75 0.03 0.01 -0.04 2.02 -0.72 1apfA2 PRO 30 HG2 -2.03 0.01 -0.14 -0.04 2.03 -0.17 1apfA2 PRO 30 HG3 -4.21 0.08 -0.05 -0.04 2.03 -2.20 1apfA2 PRO 30 HD2 -1.66 0.02 0.12 -0.04 3.68 2.12 1apfA2 PRO 30 HD3 -1.41 0.14 0.07 -0.04 3.65 2.41 1apfA2 SER 31 H -0.37 0.11 0.09 -0.55 8.46 7.75 1apfA2 SER 31 HA -0.09 0.03 0.39 -0.75 4.49 4.06 1apfA2 SER 31 HB2 -0.04 0.03 0.05 -0.04 3.95 3.95 1apfA2 SER 31 HB3 -0.07 0.02 0.13 -0.04 3.93 3.97 1apfA2 GLY 32 H -0.02 0.20 0.28 -0.55 8.43 8.35 1apfA2 GLY 32 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.75 1apfA2 GLY 32 HA3 -0.07 0.15 0.78 -0.51 4.01 4.36 1apfA2 TRP 33 H 0.18 0.52 0.13 -0.55 7.97 8.25 1apfA2 TRP 33 HA -0.04 0.31 1.00 -0.75 4.62 5.14 1apfA2 TRP 33 HB2 -0.36 0.08 0.01 -0.04 3.23 2.92 1apfA2 TRP 33 HB3 -0.12 -0.22 0.12 -0.04 3.23 2.97 1apfA2 TRP 33 HD1 -0.39 0.07 -0.67 -0.04 7.22 6.19 1apfA2 TRP 33 HE1 -0.12 0.02 -0.20 -0.04 10.20 9.86 1apfA2 TRP 33 HE3 0.21 -0.15 -0.34 -0.04 7.59 7.27 1apfA2 TRP 33 HZ2 0.39 0.02 -0.12 -0.04 7.44 7.68 1apfA2 TRP 33 HZ3 0.32 -0.10 -0.19 -0.04 7.13 7.12 1apfA2 TRP 33 HH2 0.30 0.05 -0.13 -0.04 7.19 7.36 1apfA2 HIS 34 H 0.24 0.24 0.23 -0.55 8.41 8.58 1apfA2 HIS 34 HA 0.00 0.16 0.70 -0.75 4.63 4.74 1apfA2 HIS 34 HB2 -0.02 0.04 -0.43 -0.04 3.26 2.81 1apfA2 HIS 34 HB3 -0.00 0.03 0.02 -0.04 3.20 3.21 1apfA2 HIS 34 HD2 -0.03 0.00 -0.01 -0.04 6.97 6.88 1apfA2 HIS 34 HE1 -0.01 -0.03 0.04 -0.04 7.75 7.70 1apfA2 ASN 35 H 0.16 0.00 0.08 -0.55 8.53 8.22 1apfA2 ASN 35 HA 0.16 -0.00 0.43 -0.75 4.76 4.60 1apfA2 ASN 35 HB2 -0.04 -0.04 -0.11 -0.04 2.88 2.65 1apfA2 ASN 35 HB3 0.03 0.21 0.00 -0.04 2.79 2.99 1apfA2 ASN 35 HD21 0.12 -0.09 -0.02 -0.04 7.03 7.00 1apfA2 ASN 35 HD22 0.19 0.51 0.02 -0.04 7.74 8.42 1apfA2 CYS 36 H 0.17 0.59 0.44 -0.55 8.50 9.16 1apfA2 CYS 36 HA 0.10 0.23 0.80 -0.75 4.58 4.96 1apfA2 CYS 36 HB2 0.12 0.01 -0.23 -0.04 2.97 2.83 1apfA2 CYS 36 HB3 0.20 -0.17 -0.52 -0.04 2.97 2.44 1apfA2 LYS 37 H 0.14 0.62 0.30 -0.55 8.42 8.92 1apfA2 LYS 37 HA 0.02 -0.02 1.02 -0.75 4.32 4.59 1apfA2 LYS 37 HB2 0.09 -0.02 0.03 -0.04 1.87 1.93 1apfA2 LYS 37 HB3 0.10 0.35 0.26 -0.04 1.79 2.47 1apfA2 LYS 37 HG2 0.06 -0.26 -0.25 -0.04 1.46 0.98 1apfA2 LYS 37 HG3 0.08 -0.10 -0.00 -0.04 1.46 1.39 1apfA2 LYS 37 HD2 0.07 0.09 -0.13 -0.04 1.69 1.68 1apfA2 LYS 37 HD3 0.06 -0.06 -0.64 -0.04 1.68 1.01 1apfA2 LYS 37 HE2 0.12 0.13 -0.14 -0.04 2.99 3.07 1apfA2 LYS 37 HE3 0.08 -0.04 -0.16 -0.04 2.99 2.83 1apfA2 ALA 38 H -0.26 0.20 0.10 -0.55 8.40 7.89 1apfA2 ALA 38 HA -0.01 0.17 0.64 -0.75 4.34 4.38 1apfA2 ALA 38 HB3 -0.29 0.02 0.08 -0.04 1.41 1.18 1apfA2 HIS 39 H -0.14 -0.03 -0.56 -0.55 8.41 7.12 1apfA2 HIS 39 HA 0.08 0.22 0.76 -0.75 4.63 4.94 1apfA2 HIS 39 HB2 0.05 -0.03 0.09 -0.04 3.26 3.34 1apfA2 HIS 39 HB3 0.04 0.03 0.12 -0.04 3.20 3.35 1apfA2 HIS 39 HD2 0.05 -0.01 0.01 -0.04 6.97 6.98 1apfA2 HIS 39 HE1 0.05 0.04 -0.06 -0.04 7.75 7.74 1apfA2 GLY 40 H 0.12 0.20 -0.18 -0.55 8.43 8.02 1apfA2 GLY 40 HA2 -0.11 0.16 0.17 -0.51 4.01 3.73 1apfA2 GLY 40 HA3 -0.00 0.13 0.81 -0.51 4.01 4.44 1apfA2 PRO 41 HA -0.04 0.14 0.35 -0.51 4.44 4.37 1apfA2 PRO 41 HB2 -0.05 -0.17 0.14 -0.04 2.28 2.16 1apfA2 PRO 41 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1apfA2 PRO 41 HG2 -0.04 0.11 -0.20 -0.04 2.03 1.86 1apfA2 PRO 41 HG3 0.01 0.06 0.01 -0.04 2.03 2.07 1apfA2 PRO 41 HD2 0.06 0.15 0.50 -0.04 3.68 4.34 1apfA2 PRO 41 HD3 0.04 0.08 0.16 -0.04 3.65 3.89 1apfA2 ASN 42 H -0.10 0.19 0.14 -0.55 8.53 8.22 1apfA2 ASN 42 HA -0.31 0.21 0.71 -0.75 4.76 4.61 1apfA2 ASN 42 HB2 -0.11 0.01 0.04 -0.04 2.88 2.78 1apfA2 ASN 42 HB3 -0.15 0.04 0.10 -0.04 2.79 2.74 1apfA2 ASN 42 HD21 -0.11 0.02 0.01 -0.04 7.03 6.91 1apfA2 ASN 42 HD22 -0.08 0.02 -0.03 -0.04 7.74 7.61 1apfA2 ILE 43 H -0.11 -0.04 -0.19 -0.55 8.25 7.35 1apfA2 ILE 43 HA -0.18 0.25 0.72 -0.75 4.18 4.22 1apfA2 ILE 43 HB -0.01 0.05 0.15 -0.04 1.89 2.04 1apfA2 ILE 43 HG12 -0.03 -0.12 0.01 -0.04 1.49 1.31 1apfA2 ILE 43 HG13 0.01 0.12 -0.16 -0.04 1.21 1.14 1apfA2 ILE 43 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1apfA2 ILE 43 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1apfA2 GLY 44 H -0.26 0.06 -1.22 -0.55 8.43 6.46 1apfA2 GLY 44 HA2 -0.15 0.04 0.30 -0.51 4.01 3.69 1apfA2 GLY 44 HA3 0.12 0.05 0.40 -0.51 4.01 4.07 1apfA2 TRP 45 H -0.03 0.27 0.20 -0.55 7.97 7.86 1apfA2 TRP 45 HA 0.06 0.13 0.23 -0.75 4.62 4.30 1apfA2 TRP 45 HB2 0.13 -0.08 -0.09 -0.04 3.23 3.15 1apfA2 TRP 45 HB3 0.07 0.04 0.01 -0.04 3.23 3.31 1apfA2 TRP 45 HD1 0.15 0.02 0.19 -0.04 7.22 7.54 1apfA2 TRP 45 HE1 0.05 0.32 0.23 -0.04 10.20 10.77 1apfA2 TRP 45 HE3 0.02 0.04 0.03 -0.04 7.59 7.65 1apfA2 TRP 45 HZ2 0.01 0.05 0.03 -0.04 7.44 7.49 1apfA2 TRP 45 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.09 1apfA2 TRP 45 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 1apfA2 CYS 46 H 0.21 0.40 0.44 -0.55 8.50 9.00 1apfA2 CYS 46 HA 0.21 0.12 0.85 -0.75 4.58 5.00 1apfA2 CYS 46 HB2 0.10 0.06 0.08 -0.04 2.97 3.17 1apfA2 CYS 46 HB3 0.13 -0.11 0.12 -0.04 2.97 3.07 1apfA2 CYS 47 H 0.36 0.85 0.30 -0.55 8.50 9.46 1apfA2 CYS 47 HA 0.29 -0.11 0.74 -0.75 4.58 4.75 1apfA2 CYS 47 HB2 0.57 0.20 0.01 -0.04 2.97 3.71 1apfA2 CYS 47 HB3 0.49 -0.17 0.20 -0.04 2.97 3.44 1apfA2 LYS 48 H 0.44 0.06 0.16 -0.55 8.42 8.53 1apfA2 LYS 48 HA 0.39 0.06 0.75 -0.75 4.32 4.77 1apfA2 LYS 48 HB2 0.05 0.11 0.28 -0.04 1.87 2.27 1apfA2 LYS 48 HB3 0.16 -0.00 -0.17 -0.04 1.79 1.73 1apfA2 LYS 48 HG2 -0.01 0.20 -0.29 -0.04 1.46 1.32 1apfA2 LYS 48 HG3 0.04 0.07 -0.06 -0.04 1.46 1.47 1apfA2 LYS 48 HD2 0.17 -0.18 -0.46 -0.04 1.69 1.18 1apfA2 LYS 48 HD3 0.16 -0.34 -0.09 -0.04 1.68 1.37 1apfA2 LYS 48 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.97 1apfA2 LYS 48 HE3 0.16 0.21 -0.24 -0.04 2.99 3.08 1apfA2 LYS 49 H -0.25 0.17 0.08 -0.55 8.42 7.86 1apfA2 LYS 49 HA -0.84 0.31 0.53 -0.75 4.32 3.56 1apfA2 LYS 49 HB2 -0.34 0.00 0.09 -0.04 1.87 1.57 1apfA2 LYS 49 HB3 -0.40 0.05 0.07 -0.04 1.79 1.47 1apfA2 LYS 49 HG2 -2.10 -0.07 -0.19 -0.04 1.46 -0.95 1apfA2 LYS 49 HG3 -0.54 0.02 -0.04 -0.04 1.46 0.85 1apfA2 LYS 49 HD2 -0.46 -0.00 -0.09 -0.04 1.69 1.10 1apfA2 LYS 49 HD3 -0.35 -0.01 -0.02 -0.04 1.68 1.25 1apfA2 LYS 49 HE2 -0.62 0.09 0.05 -0.04 2.99 2.47 1apfA2 LYS 49 HE3 -1.73 -0.04 -0.29 -0.04 2.99 0.89