============================================================================= 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 41.222 -1.406 2.998 -99.200 -91.000 TRP6 23 1.020 43.261 -1.784 4.032 -99.200 -91.000 PHE 24 1.000 47.040 3.620 -0.066 -99.200 -91.000 TYR 25 0.840 46.801 -5.811 1.353 -99.200 -91.000 TRP 33 1.040 39.556 -4.641 5.316 -99.200 -91.000 TRP6 33 1.020 38.691 -2.532 5.677 -99.200 -91.000 HIS 34 0.900 33.052 -10.035 0.011 -99.200 -91.000 HIS 39 0.900 31.366 0.486 -9.465 -99.200 -91.000 TRP 45 1.040 42.016 -2.155 -4.928 -99.200 -91.000 TRP6 45 1.020 41.356 -2.769 -7.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA9 GLY 1 HA2 -0.42 -0.09 0.19 -0.51 4.01 3.18 1apfA9 GLY 1 HA3 -0.35 -0.02 0.11 -0.51 4.01 3.25 1apfA9 VAL 2 H -0.21 0.07 0.09 -0.55 8.24 7.64 1apfA9 VAL 2 HA -0.07 0.22 0.81 -0.75 4.13 4.34 1apfA9 VAL 2 HB -0.06 -0.08 0.08 -0.04 2.12 2.02 1apfA9 VAL 2 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.89 1apfA9 VAL 2 HG23 -0.08 -0.00 -0.03 -0.04 0.95 0.80 1apfA9 PRO 3 HA 0.04 0.23 1.01 -0.51 4.44 5.21 1apfA9 PRO 3 HB2 0.04 0.05 0.09 -0.04 2.28 2.41 1apfA9 PRO 3 HB3 0.04 -0.00 0.13 -0.04 2.02 2.15 1apfA9 PRO 3 HG2 0.01 -0.00 0.20 -0.04 2.03 2.19 1apfA9 PRO 3 HG3 0.01 0.02 0.12 -0.04 2.03 2.14 1apfA9 PRO 3 HD2 -0.02 0.04 0.31 -0.04 3.68 3.97 1apfA9 PRO 3 HD3 -0.02 0.23 0.20 -0.04 3.65 4.02 1apfA9 CYS 4 H 0.06 0.68 0.23 -0.55 8.50 8.92 1apfA9 CYS 4 HA 0.03 0.17 0.77 -0.75 4.58 4.79 1apfA9 CYS 4 HB2 0.05 -0.04 0.13 -0.04 2.97 3.07 1apfA9 CYS 4 HB3 0.03 0.02 -0.03 -0.04 2.97 2.94 1apfA9 LEU 5 H 0.04 0.13 0.14 -0.55 8.37 8.14 1apfA9 LEU 5 HA 0.05 0.16 0.71 -0.75 4.35 4.52 1apfA9 LEU 5 HB2 0.03 0.05 -0.03 -0.04 1.64 1.65 1apfA9 LEU 5 HB3 0.04 -0.04 0.03 -0.04 1.64 1.63 1apfA9 LEU 5 HG 0.04 0.02 0.01 -0.04 1.64 1.67 1apfA9 LEU 5 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1apfA9 LEU 5 HD23 0.05 0.01 -0.21 -0.04 0.89 0.71 1apfA9 CYS 6 H 0.05 0.20 0.02 -0.55 8.50 8.23 1apfA9 CYS 6 HA 0.07 0.18 0.71 -0.75 4.58 4.78 1apfA9 CYS 6 HB2 0.06 0.00 -0.15 -0.04 2.97 2.83 1apfA9 CYS 6 HB3 0.05 -0.14 -0.63 -0.04 2.97 2.21 1apfA9 ASP 7 H -0.00 0.18 0.20 -0.55 8.40 8.24 1apfA9 ASP 7 HA 0.10 0.17 0.60 -0.75 4.63 4.75 1apfA9 ASP 7 HB2 -0.16 -0.05 0.17 -0.04 2.71 2.62 1apfA9 ASP 7 HB3 -0.08 -0.03 0.33 -0.04 2.70 2.88 1apfA9 SER 8 H 0.02 0.50 0.30 -0.55 8.46 8.72 1apfA9 SER 8 HA 0.03 0.10 0.53 -0.75 4.49 4.40 1apfA9 SER 8 HB2 0.04 0.13 0.11 -0.04 3.95 4.19 1apfA9 SER 8 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 1apfA9 ASP 9 H 0.04 -0.08 -0.69 -0.55 8.40 7.13 1apfA9 ASP 9 HA 0.04 0.10 0.33 -0.75 4.63 4.35 1apfA9 ASP 9 HB2 0.05 0.02 -0.07 -0.04 2.71 2.67 1apfA9 ASP 9 HB3 0.05 0.21 -0.14 -0.04 2.70 2.78 1apfA9 GLY 10 H 0.04 0.15 -0.68 -0.55 8.43 7.39 1apfA9 GLY 10 HA2 0.03 0.06 0.27 -0.51 4.01 3.85 1apfA9 GLY 10 HA3 0.02 0.16 0.75 -0.51 4.01 4.43 1apfA9 PRO 11 HA 0.03 0.09 0.27 -0.51 4.44 4.32 1apfA9 PRO 11 HB2 0.02 0.01 0.22 -0.04 2.28 2.50 1apfA9 PRO 11 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1apfA9 PRO 11 HG2 0.02 0.05 -0.05 -0.04 2.03 2.01 1apfA9 PRO 11 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 1apfA9 PRO 11 HD2 0.02 0.12 0.11 -0.04 3.68 3.89 1apfA9 PRO 11 HD3 0.02 0.13 0.17 -0.04 3.65 3.93 1apfA9 ARG 12 H 0.02 0.55 -0.70 -0.55 8.46 7.78 1apfA9 ARG 12 HA 0.02 0.20 0.83 -0.75 4.34 4.63 1apfA9 ARG 12 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 1apfA9 ARG 12 HB3 0.02 0.01 0.07 -0.04 1.80 1.85 1apfA9 ARG 12 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 1apfA9 ARG 12 HG3 0.02 0.05 -0.44 -0.04 1.67 1.26 1apfA9 ARG 12 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 1apfA9 ARG 12 HD3 0.02 -0.04 -0.17 -0.04 3.22 2.98 1apfA9 PRO 13 HA 0.02 0.06 0.45 -0.51 4.44 4.46 1apfA9 PRO 13 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1apfA9 PRO 13 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1apfA9 PRO 13 HG2 0.01 0.02 0.01 -0.04 2.03 2.04 1apfA9 PRO 13 HG3 0.01 0.04 0.02 -0.04 2.03 2.07 1apfA9 PRO 13 HD2 0.02 0.18 0.22 -0.04 3.68 4.05 1apfA9 PRO 13 HD3 0.02 0.12 -0.27 -0.04 3.65 3.48 1apfA9 ARG 14 H 0.02 0.14 0.15 -0.55 8.46 8.22 1apfA9 ARG 14 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1apfA9 ARG 14 HB2 0.01 0.16 -0.18 -0.04 1.90 1.85 1apfA9 ARG 14 HB3 0.01 0.00 0.19 -0.04 1.80 1.96 1apfA9 ARG 14 HG2 0.01 0.01 0.07 -0.04 1.67 1.71 1apfA9 ARG 14 HG3 0.01 -0.06 -0.07 -0.04 1.67 1.51 1apfA9 ARG 14 HD2 0.01 0.03 -0.06 -0.04 3.22 3.16 1apfA9 ARG 14 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1apfA9 GLY 15 H 0.02 0.13 -1.04 -0.55 8.43 6.99 1apfA9 GLY 15 HA2 0.01 0.13 0.52 -0.51 4.01 4.16 1apfA9 GLY 15 HA3 0.01 0.07 0.23 -0.51 4.01 3.81 1apfA9 ASN 16 H 0.01 0.13 -0.82 -0.55 8.53 7.31 1apfA9 ASN 16 HA 0.01 0.01 0.20 -0.75 4.76 4.22 1apfA9 ASN 16 HB2 0.01 -0.01 -0.07 -0.04 2.88 2.77 1apfA9 ASN 16 HB3 0.01 0.10 -0.08 -0.04 2.79 2.78 1apfA9 ASN 16 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1apfA9 ASN 16 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 1apfA9 THR 17 H 0.02 -0.08 -0.54 -0.55 8.28 7.13 1apfA9 THR 17 HA 0.02 0.15 0.67 -0.75 4.39 4.48 1apfA9 THR 17 HB 0.02 0.11 0.01 -0.04 4.32 4.42 1apfA9 THR 17 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.08 1apfA9 LEU 18 H 0.03 0.13 0.07 -0.55 8.37 8.05 1apfA9 LEU 18 HA 0.04 0.36 0.58 -0.75 4.35 4.57 1apfA9 LEU 18 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 1apfA9 LEU 18 HB3 0.04 -0.04 0.16 -0.04 1.64 1.76 1apfA9 LEU 18 HG 0.02 0.03 -0.75 -0.04 1.64 0.90 1apfA9 LEU 18 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1apfA9 LEU 18 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1apfA9 SER 19 H 0.04 0.14 -0.04 -0.55 8.46 8.06 1apfA9 SER 19 HA 0.05 0.14 0.62 -0.75 4.49 4.55 1apfA9 SER 19 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 1apfA9 SER 19 HB3 0.04 -0.03 0.23 -0.04 3.93 4.13 1apfA9 GLY 20 H 0.09 0.50 -0.53 -0.55 8.43 7.94 1apfA9 GLY 20 HA2 0.19 0.16 0.39 -0.51 4.01 4.24 1apfA9 GLY 20 HA3 0.12 -0.09 0.03 -0.51 4.01 3.56 1apfA9 ILE 21 H 0.40 0.66 0.30 -0.55 8.25 9.07 1apfA9 ILE 21 HA 0.08 0.17 0.98 -0.75 4.18 4.65 1apfA9 ILE 21 HB 0.49 -0.07 0.01 -0.04 1.89 2.29 1apfA9 ILE 21 HG12 0.43 -0.10 -0.02 -0.04 1.49 1.75 1apfA9 ILE 21 HG13 0.50 -0.01 -0.05 -0.04 1.21 1.61 1apfA9 ILE 21 HG23 -0.13 0.07 -0.17 -0.04 0.93 0.66 1apfA9 ILE 21 HD13 0.12 0.04 -0.16 -0.04 0.88 0.84 1apfA9 LEU 22 H -0.06 0.79 0.31 -0.55 8.37 8.86 1apfA9 LEU 22 HA 0.09 0.04 0.36 -0.75 4.35 4.08 1apfA9 LEU 22 HB2 0.04 0.14 -0.07 -0.04 1.64 1.71 1apfA9 LEU 22 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 1apfA9 LEU 22 HG -0.13 0.14 0.22 -0.04 1.64 1.83 1apfA9 LEU 22 HD13 -0.23 -0.00 -0.21 -0.04 0.93 0.45 1apfA9 LEU 22 HD23 0.01 0.04 0.01 -0.04 0.89 0.91 1apfA9 TRP 23 H 0.24 0.39 -0.21 -0.55 7.97 7.84 1apfA9 TRP 23 HA -0.05 0.09 0.83 -0.75 4.62 4.73 1apfA9 TRP 23 HB2 0.00 0.09 -0.02 -0.04 3.23 3.26 1apfA9 TRP 23 HB3 -0.04 -0.03 -0.05 -0.04 3.23 3.07 1apfA9 TRP 23 HD1 -0.55 0.04 -0.25 -0.04 7.22 6.41 1apfA9 TRP 23 HE1 -4.46 -0.06 -0.16 -0.04 10.20 5.49 1apfA9 TRP 23 HE3 -0.19 -0.06 -0.03 -0.04 7.59 7.27 1apfA9 TRP 23 HZ2 -0.45 0.00 -0.07 -0.04 7.44 6.88 1apfA9 TRP 23 HZ3 -0.28 0.01 -0.04 -0.04 7.13 6.77 1apfA9 TRP 23 HH2 -0.24 -0.00 -0.03 -0.04 7.19 6.88 1apfA9 PHE 24 H 0.38 0.21 0.07 -0.55 8.34 8.45 1apfA9 PHE 24 HA 0.19 0.14 0.56 -0.75 4.62 4.76 1apfA9 PHE 24 HB2 -0.01 0.01 0.13 -0.04 3.15 3.25 1apfA9 PHE 24 HB3 0.17 0.00 0.20 -0.04 3.06 3.39 1apfA9 PHE 24 HD2 -0.04 -0.09 -0.20 -0.04 7.28 6.91 1apfA9 PHE 24 HE2 -0.06 0.08 -0.03 -0.04 7.38 7.33 1apfA9 PHE 24 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.18 1apfA9 TYR 25 H 0.67 0.32 -0.39 -0.55 8.29 8.33 1apfA9 TYR 25 HA 0.17 0.22 0.98 -0.75 4.56 5.19 1apfA9 TYR 25 HB2 0.02 0.11 -0.04 -0.04 3.06 3.11 1apfA9 TYR 25 HB3 -0.05 -0.13 -0.30 -0.04 2.98 2.46 1apfA9 TYR 25 HD2 0.05 0.15 -0.31 -0.04 7.15 6.99 1apfA9 TYR 25 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.81 1apfA9 PRO 26 HA 0.35 0.12 0.33 -0.51 4.44 4.72 1apfA9 PRO 26 HB2 0.05 0.04 0.03 -0.04 2.28 2.35 1apfA9 PRO 26 HB3 0.06 0.04 0.10 -0.04 2.02 2.17 1apfA9 PRO 26 HG2 -0.09 0.00 0.06 -0.04 2.03 1.96 1apfA9 PRO 26 HG3 -0.07 0.06 0.07 -0.04 2.03 2.05 1apfA9 PRO 26 HD2 -0.30 0.08 0.24 -0.04 3.68 3.66 1apfA9 PRO 26 HD3 0.03 0.24 0.18 -0.04 3.65 4.06 1apfA9 SER 27 H -0.03 0.09 -0.35 -0.55 8.46 7.62 1apfA9 SER 27 HA -0.11 0.11 0.45 -0.75 4.49 4.19 1apfA9 SER 27 HB2 -0.10 0.03 0.04 -0.04 3.95 3.87 1apfA9 SER 27 HB3 -0.09 -0.02 0.01 -0.04 3.93 3.79 1apfA9 GLY 28 H -0.27 0.38 -0.74 -0.55 8.43 7.25 1apfA9 GLY 28 HA2 -2.69 0.02 0.24 -0.51 4.01 1.07 1apfA9 GLY 28 HA3 -0.87 0.10 0.77 -0.51 4.01 3.50 1apfA9 CYS 29 H -0.34 0.12 0.06 -0.55 8.50 7.80 1apfA9 CYS 29 HA -0.30 0.13 0.52 -0.75 4.58 4.18 1apfA9 CYS 29 HB2 -0.09 0.15 -0.17 -0.04 2.97 2.81 1apfA9 CYS 29 HB3 -0.10 0.01 -0.02 -0.04 2.97 2.83 1apfA9 PRO 30 HA -0.25 0.09 0.46 -0.51 4.44 4.24 1apfA9 PRO 30 HB2 -0.94 0.07 -0.01 -0.04 2.28 1.36 1apfA9 PRO 30 HB3 -2.29 0.02 0.01 -0.04 2.02 -0.29 1apfA9 PRO 30 HG2 -1.72 0.04 -0.15 -0.04 2.03 0.17 1apfA9 PRO 30 HG3 -4.17 0.06 -0.04 -0.04 2.03 -2.16 1apfA9 PRO 30 HD2 -1.89 0.03 0.11 -0.04 3.68 1.89 1apfA9 PRO 30 HD3 -1.37 0.14 0.10 -0.04 3.65 2.48 1apfA9 SER 31 H -0.08 0.10 0.09 -0.55 8.46 8.03 1apfA9 SER 31 HA -0.01 0.01 0.38 -0.75 4.49 4.12 1apfA9 SER 31 HB2 0.02 0.00 0.15 -0.04 3.95 4.07 1apfA9 SER 31 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 1apfA9 GLY 32 H 0.01 0.16 0.25 -0.55 8.43 8.30 1apfA9 GLY 32 HA2 -0.07 -0.04 0.33 -0.51 4.01 3.73 1apfA9 GLY 32 HA3 -0.07 0.15 0.78 -0.51 4.01 4.36 1apfA9 TRP 33 H 0.17 0.56 0.11 -0.55 7.97 8.27 1apfA9 TRP 33 HA -0.05 0.25 0.93 -0.75 4.62 4.99 1apfA9 TRP 33 HB2 -0.39 0.04 -0.04 -0.04 3.23 2.80 1apfA9 TRP 33 HB3 -0.16 -0.18 0.01 -0.04 3.23 2.85 1apfA9 TRP 33 HD1 -0.42 0.16 -0.58 -0.04 7.22 6.33 1apfA9 TRP 33 HE1 -0.13 0.02 -0.17 -0.04 10.20 9.87 1apfA9 TRP 33 HE3 0.16 -0.13 -0.48 -0.04 7.59 7.10 1apfA9 TRP 33 HZ2 0.40 0.01 -0.09 -0.04 7.44 7.72 1apfA9 TRP 33 HZ3 0.31 -0.00 -0.17 -0.04 7.13 7.23 1apfA9 TRP 33 HH2 0.29 0.03 -0.08 -0.04 7.19 7.39 1apfA9 HIS 34 H 0.22 0.53 0.24 -0.55 8.41 8.86 1apfA9 HIS 34 HA 0.01 0.14 0.71 -0.75 4.63 4.74 1apfA9 HIS 34 HB2 -0.02 0.03 -0.36 -0.04 3.26 2.87 1apfA9 HIS 34 HB3 -0.01 0.05 0.06 -0.04 3.20 3.26 1apfA9 HIS 34 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.89 1apfA9 HIS 34 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.68 1apfA9 ASN 35 H 0.11 0.03 0.03 -0.55 8.53 8.15 1apfA9 ASN 35 HA 0.12 0.00 0.43 -0.75 4.76 4.56 1apfA9 ASN 35 HB2 -0.04 -0.02 -0.13 -0.04 2.88 2.65 1apfA9 ASN 35 HB3 0.05 0.23 0.01 -0.04 2.79 3.04 1apfA9 ASN 35 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 1apfA9 ASN 35 HD22 0.07 0.43 -0.03 -0.04 7.74 8.17 1apfA9 CYS 36 H 0.14 0.46 0.41 -0.55 8.50 8.97 1apfA9 CYS 36 HA 0.10 0.25 0.83 -0.75 4.58 5.00 1apfA9 CYS 36 HB2 0.13 0.20 -0.08 -0.04 2.97 3.17 1apfA9 CYS 36 HB3 0.20 -0.15 -0.56 -0.04 2.97 2.42 1apfA9 LYS 37 H 0.08 0.46 0.32 -0.55 8.42 8.72 1apfA9 LYS 37 HA -0.14 -0.05 1.05 -0.75 4.32 4.43 1apfA9 LYS 37 HB2 -0.17 0.05 0.10 -0.04 1.87 1.80 1apfA9 LYS 37 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 1apfA9 LYS 37 HG2 0.09 0.15 0.25 -0.04 1.46 1.91 1apfA9 LYS 37 HG3 0.04 -0.17 0.17 -0.04 1.46 1.46 1apfA9 LYS 37 HD2 0.11 -0.16 -0.21 -0.04 1.69 1.39 1apfA9 LYS 37 HD3 0.22 0.00 -0.03 -0.04 1.68 1.83 1apfA9 LYS 37 HE2 0.10 -0.03 -0.04 -0.04 2.99 2.98 1apfA9 LYS 37 HE3 0.09 0.11 0.09 -0.04 2.99 3.24 1apfA9 ALA 38 H -0.38 0.14 0.08 -0.55 8.40 7.69 1apfA9 ALA 38 HA -0.02 0.16 0.49 -0.75 4.34 4.21 1apfA9 ALA 38 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1apfA9 HIS 39 H -0.10 0.42 -0.92 -0.55 8.41 7.26 1apfA9 HIS 39 HA 0.09 0.20 0.80 -0.75 4.63 4.96 1apfA9 HIS 39 HB2 0.06 -0.15 0.06 -0.04 3.26 3.19 1apfA9 HIS 39 HB3 0.04 0.04 0.00 -0.04 3.20 3.24 1apfA9 HIS 39 HD2 0.05 0.03 -0.09 -0.04 6.97 6.91 1apfA9 HIS 39 HE1 0.04 0.05 -0.09 -0.04 7.75 7.72 1apfA9 GLY 40 H 0.17 0.05 0.04 -0.55 8.43 8.14 1apfA9 GLY 40 HA2 0.01 0.21 0.58 -0.51 4.01 4.29 1apfA9 GLY 40 HA3 -0.05 -0.08 0.32 -0.51 4.01 3.68 1apfA9 PRO 41 HA -0.10 0.08 0.29 -0.51 4.44 4.21 1apfA9 PRO 41 HB2 -0.08 -0.13 0.14 -0.04 2.28 2.17 1apfA9 PRO 41 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 1apfA9 PRO 41 HG2 -0.11 0.00 -0.35 -0.04 2.03 1.53 1apfA9 PRO 41 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.04 1apfA9 PRO 41 HD2 0.03 0.19 0.43 -0.04 3.68 4.28 1apfA9 PRO 41 HD3 0.03 0.06 0.19 -0.04 3.65 3.89 1apfA9 ASN 42 H -0.17 0.17 0.13 -0.55 8.53 8.12 1apfA9 ASN 42 HA -0.51 0.24 0.74 -0.75 4.76 4.47 1apfA9 ASN 42 HB2 -0.19 0.01 0.07 -0.04 2.88 2.74 1apfA9 ASN 42 HB3 -0.16 0.01 0.03 -0.04 2.79 2.63 1apfA9 ASN 42 HD21 -0.12 -0.01 -0.03 -0.04 7.03 6.83 1apfA9 ASN 42 HD22 -0.12 0.02 0.02 -0.04 7.74 7.61 1apfA9 ILE 43 H -0.17 -0.06 -0.15 -0.55 8.25 7.31 1apfA9 ILE 43 HA -0.20 0.23 0.62 -0.75 4.18 4.07 1apfA9 ILE 43 HB -0.03 0.06 0.16 -0.04 1.89 2.04 1apfA9 ILE 43 HG12 -0.07 -0.18 0.02 -0.04 1.49 1.21 1apfA9 ILE 43 HG13 -0.03 0.15 -0.14 -0.04 1.21 1.14 1apfA9 ILE 43 HG23 -0.07 -0.02 -0.01 -0.04 0.93 0.78 1apfA9 ILE 43 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1apfA9 GLY 44 H -0.33 0.06 -1.44 -0.55 8.43 6.16 1apfA9 GLY 44 HA2 -0.12 0.12 0.32 -0.51 4.01 3.83 1apfA9 GLY 44 HA3 0.10 0.05 0.47 -0.51 4.01 4.12 1apfA9 TRP 45 H 0.02 0.31 0.18 -0.55 7.97 7.93 1apfA9 TRP 45 HA 0.06 0.12 0.07 -0.75 4.62 4.12 1apfA9 TRP 45 HB2 0.14 -0.07 -0.11 -0.04 3.23 3.15 1apfA9 TRP 45 HB3 0.08 0.02 -0.08 -0.04 3.23 3.19 1apfA9 TRP 45 HD1 0.14 0.02 0.16 -0.04 7.22 7.50 1apfA9 TRP 45 HE1 0.05 0.18 0.14 -0.04 10.20 10.52 1apfA9 TRP 45 HE3 0.03 0.02 -0.03 -0.04 7.59 7.57 1apfA9 TRP 45 HZ2 0.01 0.10 0.06 -0.04 7.44 7.56 1apfA9 TRP 45 HZ3 0.02 0.06 -0.00 -0.04 7.13 7.17 1apfA9 TRP 45 HH2 0.01 -0.02 0.01 -0.04 7.19 7.14 1apfA9 CYS 46 H 0.21 0.53 0.43 -0.55 8.50 9.13 1apfA9 CYS 46 HA 0.19 0.16 0.64 -0.75 4.58 4.81 1apfA9 CYS 46 HB2 0.10 0.04 0.13 -0.04 2.97 3.20 1apfA9 CYS 46 HB3 0.12 -0.12 0.21 -0.04 2.97 3.15 1apfA9 CYS 47 H 0.33 0.83 0.18 -0.55 8.50 9.29 1apfA9 CYS 47 HA 0.26 -0.12 0.65 -0.75 4.58 4.61 1apfA9 CYS 47 HB2 0.47 0.24 -0.04 -0.04 2.97 3.59 1apfA9 CYS 47 HB3 0.42 -0.13 0.09 -0.04 2.97 3.31 1apfA9 LYS 48 H 0.42 0.09 0.05 -0.55 8.42 8.42 1apfA9 LYS 48 HA 0.53 0.10 0.61 -0.75 4.32 4.80 1apfA9 LYS 48 HB2 0.19 0.02 -0.55 -0.04 1.87 1.49 1apfA9 LYS 48 HB3 0.12 0.11 -0.17 -0.04 1.79 1.80 1apfA9 LYS 48 HG2 0.07 0.08 -0.14 -0.04 1.46 1.43 1apfA9 LYS 48 HG3 0.01 0.14 -0.05 -0.04 1.46 1.52 1apfA9 LYS 48 HD2 0.18 -0.14 0.12 -0.04 1.69 1.81 1apfA9 LYS 48 HD3 0.22 -0.02 -0.09 -0.04 1.68 1.75 1apfA9 LYS 48 HE2 0.07 -0.02 -0.15 -0.04 2.99 2.85 1apfA9 LYS 48 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 1apfA9 LYS 49 H -0.25 0.13 0.03 -0.55 8.42 7.77 1apfA9 LYS 49 HA -0.93 0.30 0.45 -0.75 4.32 3.38 1apfA9 LYS 49 HB2 -0.46 -0.02 0.09 -0.04 1.87 1.43 1apfA9 LYS 49 HB3 -0.43 0.04 0.07 -0.04 1.79 1.43 1apfA9 LYS 49 HG2 -1.06 0.10 -0.03 -0.04 1.46 0.42 1apfA9 LYS 49 HG3 -2.79 -0.06 -0.11 -0.04 1.46 -1.54 1apfA9 LYS 49 HD2 -0.29 -0.01 -0.02 -0.04 1.69 1.33 1apfA9 LYS 49 HD3 -0.27 -0.00 0.00 -0.04 1.68 1.36 1apfA9 LYS 49 HE2 0.11 0.01 -0.06 -0.04 2.99 3.00 1apfA9 LYS 49 HE3 0.09 0.00 -0.03 -0.04 2.99 3.02