============================================================================= 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 41.186 -1.304 2.849 -99.200 -91.000 TRP6 23 1.020 43.219 -1.324 3.962 -99.200 -91.000 PHE 24 1.000 47.220 3.668 -0.857 -99.200 -91.000 TYR 25 0.840 46.357 -5.211 1.256 -99.200 -91.000 TRP 33 1.040 39.539 -4.417 5.523 -99.200 -91.000 TRP6 33 1.020 38.661 -2.297 5.757 -99.200 -91.000 HIS 34 0.900 32.581 -9.890 0.996 -99.200 -91.000 HIS 39 0.900 31.544 0.153 -9.810 -99.200 -91.000 TRP 45 1.040 41.794 -2.152 -5.538 -99.200 -91.000 TRP6 45 1.020 41.353 -2.655 -7.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA11 GLY 1 HA2 -0.29 -0.08 0.20 -0.51 4.01 3.32 1apfA11 GLY 1 HA3 -0.35 -0.00 0.12 -0.51 4.01 3.27 1apfA11 VAL 2 H -0.19 0.06 0.14 -0.55 8.24 7.70 1apfA11 VAL 2 HA -0.05 0.21 0.80 -0.75 4.13 4.35 1apfA11 VAL 2 HB -0.06 -0.09 0.08 -0.04 2.12 2.00 1apfA11 VAL 2 HG13 -0.02 0.07 0.07 -0.04 0.97 1.05 1apfA11 VAL 2 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 1apfA11 PRO 3 HA 0.05 0.21 0.98 -0.51 4.44 5.16 1apfA11 PRO 3 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 1apfA11 PRO 3 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1apfA11 PRO 3 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1apfA11 PRO 3 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 1apfA11 PRO 3 HD2 -0.01 0.04 0.28 -0.04 3.68 3.95 1apfA11 PRO 3 HD3 0.00 0.20 0.19 -0.04 3.65 4.01 1apfA11 CYS 4 H 0.06 0.65 0.24 -0.55 8.50 8.90 1apfA11 CYS 4 HA 0.02 0.15 0.74 -0.75 4.58 4.74 1apfA11 CYS 4 HB2 0.04 0.12 -0.02 -0.04 2.97 3.06 1apfA11 CYS 4 HB3 0.02 0.03 -0.08 -0.04 2.97 2.90 1apfA11 LEU 5 H 0.03 0.13 0.14 -0.55 8.37 8.12 1apfA11 LEU 5 HA 0.04 0.16 0.72 -0.75 4.35 4.52 1apfA11 LEU 5 HB2 0.03 0.04 0.06 -0.04 1.64 1.73 1apfA11 LEU 5 HB3 0.03 -0.03 0.07 -0.04 1.64 1.67 1apfA11 LEU 5 HG 0.04 0.04 0.06 -0.04 1.64 1.74 1apfA11 LEU 5 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1apfA11 LEU 5 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 1apfA11 CYS 6 H 0.05 0.18 0.03 -0.55 8.50 8.22 1apfA11 CYS 6 HA 0.06 0.23 0.65 -0.75 4.58 4.77 1apfA11 CYS 6 HB2 0.05 -0.10 -0.11 -0.04 2.97 2.76 1apfA11 CYS 6 HB3 0.04 -0.07 -0.40 -0.04 2.97 2.51 1apfA11 ASP 7 H 0.01 0.24 0.15 -0.55 8.40 8.26 1apfA11 ASP 7 HA 0.11 0.17 0.56 -0.75 4.63 4.72 1apfA11 ASP 7 HB2 -0.14 -0.07 0.17 -0.04 2.71 2.62 1apfA11 ASP 7 HB3 -0.07 0.06 0.33 -0.04 2.70 2.98 1apfA11 SER 8 H 0.02 0.52 0.26 -0.55 8.46 8.72 1apfA11 SER 8 HA 0.04 0.13 0.50 -0.75 4.49 4.41 1apfA11 SER 8 HB2 0.04 0.04 0.07 -0.04 3.95 4.07 1apfA11 SER 8 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 1apfA11 ASP 9 H 0.05 -0.04 -0.68 -0.55 8.40 7.18 1apfA11 ASP 9 HA 0.05 0.07 0.25 -0.75 4.63 4.25 1apfA11 ASP 9 HB2 0.06 -0.00 -0.08 -0.04 2.71 2.65 1apfA11 ASP 9 HB3 0.05 0.05 -0.15 -0.04 2.70 2.61 1apfA11 GLY 10 H 0.04 0.24 -0.73 -0.55 8.43 7.44 1apfA11 GLY 10 HA2 0.03 0.11 0.48 -0.51 4.01 4.12 1apfA11 GLY 10 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 1apfA11 PRO 11 HA 0.03 0.11 0.52 -0.51 4.44 4.58 1apfA11 PRO 11 HB2 0.02 -0.00 0.19 -0.04 2.28 2.45 1apfA11 PRO 11 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1apfA11 PRO 11 HG2 0.02 0.02 -0.09 -0.04 2.03 1.94 1apfA11 PRO 11 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1apfA11 PRO 11 HD2 0.03 0.11 -0.04 -0.04 3.68 3.74 1apfA11 PRO 11 HD3 0.03 0.25 -0.04 -0.04 3.65 3.85 1apfA11 ARG 12 H 0.02 0.28 -1.10 -0.55 8.46 7.11 1apfA11 ARG 12 HA 0.01 0.16 0.69 -0.75 4.34 4.45 1apfA11 ARG 12 HB2 0.02 -0.08 -0.10 -0.04 1.90 1.70 1apfA11 ARG 12 HB3 0.01 0.08 -0.08 -0.04 1.80 1.77 1apfA11 ARG 12 HG2 0.01 -0.00 0.03 -0.04 1.67 1.67 1apfA11 ARG 12 HG3 0.01 0.25 -0.16 -0.04 1.67 1.73 1apfA11 ARG 12 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1apfA11 ARG 12 HD3 0.01 -0.04 -0.14 -0.04 3.22 3.01 1apfA11 PRO 13 HA 0.01 0.07 0.53 -0.51 4.44 4.54 1apfA11 PRO 13 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1apfA11 PRO 13 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1apfA11 PRO 13 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1apfA11 PRO 13 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1apfA11 PRO 13 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1apfA11 PRO 13 HD3 0.01 0.16 0.13 -0.04 3.65 3.91 1apfA11 ARG 14 H 0.01 0.15 0.20 -0.55 8.46 8.27 1apfA11 ARG 14 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 1apfA11 ARG 14 HB2 0.01 0.20 -0.12 -0.04 1.90 1.95 1apfA11 ARG 14 HB3 0.01 0.01 0.17 -0.04 1.80 1.94 1apfA11 ARG 14 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 1apfA11 ARG 14 HG3 0.01 -0.10 -0.08 -0.04 1.67 1.45 1apfA11 ARG 14 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1apfA11 ARG 14 HD3 0.01 0.03 -0.11 -0.04 3.22 3.11 1apfA11 GLY 15 H 0.01 0.10 -0.71 -0.55 8.43 7.29 1apfA11 GLY 15 HA2 0.01 0.12 0.31 -0.51 4.01 3.94 1apfA11 GLY 15 HA3 0.02 0.05 0.15 -0.51 4.01 3.72 1apfA11 ASN 16 H 0.02 -0.03 -0.26 -0.55 8.53 7.70 1apfA11 ASN 16 HA 0.02 -0.02 0.23 -0.75 4.76 4.24 1apfA11 ASN 16 HB2 0.01 0.18 -0.20 -0.04 2.88 2.83 1apfA11 ASN 16 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 1apfA11 ASN 16 HD21 0.01 0.41 -0.35 -0.04 7.03 7.06 1apfA11 ASN 16 HD22 0.01 -0.09 -0.06 -0.04 7.74 7.56 1apfA11 THR 17 H 0.02 -0.04 -0.24 -0.55 8.28 7.47 1apfA11 THR 17 HA 0.02 0.14 0.62 -0.75 4.39 4.41 1apfA11 THR 17 HB 0.03 0.12 0.11 -0.04 4.32 4.54 1apfA11 THR 17 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1apfA11 LEU 18 H 0.03 0.18 0.00 -0.55 8.37 8.04 1apfA11 LEU 18 HA 0.04 0.04 0.54 -0.75 4.35 4.22 1apfA11 LEU 18 HB2 0.03 0.10 -0.25 -0.04 1.64 1.48 1apfA11 LEU 18 HB3 0.03 0.02 -0.05 -0.04 1.64 1.60 1apfA11 LEU 18 HG 0.04 0.04 -0.15 -0.04 1.64 1.53 1apfA11 LEU 18 HD13 0.02 -0.00 -0.24 -0.04 0.93 0.67 1apfA11 LEU 18 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.87 1apfA11 SER 19 H 0.06 0.13 0.07 -0.55 8.46 8.17 1apfA11 SER 19 HA 0.05 0.23 0.84 -0.75 4.49 4.86 1apfA11 SER 19 HB2 0.04 -0.00 0.20 -0.04 3.95 4.14 1apfA11 SER 19 HB3 0.03 0.02 -0.03 -0.04 3.93 3.91 1apfA11 GLY 20 H 0.09 0.26 0.06 -0.55 8.43 8.29 1apfA11 GLY 20 HA2 0.24 0.04 0.98 -0.51 4.01 4.76 1apfA11 GLY 20 HA3 0.17 -0.04 0.20 -0.51 4.01 3.83 1apfA11 ILE 21 H 0.50 0.48 0.33 -0.55 8.25 9.01 1apfA11 ILE 21 HA 0.05 0.21 1.03 -0.75 4.18 4.72 1apfA11 ILE 21 HB 0.24 -0.09 -0.05 -0.04 1.89 1.95 1apfA11 ILE 21 HG12 0.48 -0.14 -0.22 -0.04 1.49 1.58 1apfA11 ILE 21 HG13 0.50 0.04 -0.15 -0.04 1.21 1.55 1apfA11 ILE 21 HG23 -0.30 0.09 -0.22 -0.04 0.93 0.47 1apfA11 ILE 21 HD13 0.12 0.05 -0.32 -0.04 0.88 0.69 1apfA11 LEU 22 H -0.14 0.71 0.28 -0.55 8.37 8.68 1apfA11 LEU 22 HA 0.01 0.01 0.77 -0.75 4.35 4.39 1apfA11 LEU 22 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 1apfA11 LEU 22 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 1apfA11 LEU 22 HG -0.15 0.15 0.21 -0.04 1.64 1.81 1apfA11 LEU 22 HD13 -0.09 -0.00 -0.13 -0.04 0.93 0.67 1apfA11 LEU 22 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1apfA11 TRP 23 H 0.17 0.75 0.25 -0.55 7.97 8.59 1apfA11 TRP 23 HA 0.04 0.12 0.96 -0.75 4.62 4.98 1apfA11 TRP 23 HB2 -0.02 -0.06 -0.08 -0.04 3.23 3.02 1apfA11 TRP 23 HB3 0.01 0.05 -0.09 -0.04 3.23 3.16 1apfA11 TRP 23 HD1 -0.56 -0.09 -0.22 -0.04 7.22 6.30 1apfA11 TRP 23 HE1 -4.58 -0.05 -0.20 -0.04 10.20 5.34 1apfA11 TRP 23 HE3 0.12 -0.11 -0.04 -0.04 7.59 7.52 1apfA11 TRP 23 HZ2 -0.33 0.01 -0.08 -0.04 7.44 6.99 1apfA11 TRP 23 HZ3 0.11 0.02 -0.02 -0.04 7.13 7.20 1apfA11 TRP 23 HH2 -0.07 0.01 -0.03 -0.04 7.19 7.06 1apfA11 PHE 24 H 0.73 0.20 0.08 -0.55 8.34 8.81 1apfA11 PHE 24 HA 0.17 0.19 0.60 -0.75 4.62 4.83 1apfA11 PHE 24 HB2 0.15 -0.01 0.16 -0.04 3.15 3.41 1apfA11 PHE 24 HB3 0.16 -0.01 0.22 -0.04 3.06 3.39 1apfA11 PHE 24 HD2 -0.04 -0.06 -0.06 -0.04 7.28 7.07 1apfA11 PHE 24 HE2 -0.06 -0.05 -0.01 -0.04 7.38 7.23 1apfA11 PHE 24 HZ -0.05 -0.05 0.01 -0.04 7.32 7.19 1apfA11 TYR 25 H 0.57 0.44 -0.41 -0.55 8.29 8.34 1apfA11 TYR 25 HA 0.16 0.24 0.87 -0.75 4.56 5.07 1apfA11 TYR 25 HB2 0.08 0.07 -0.44 -0.04 3.06 2.74 1apfA11 TYR 25 HB3 -0.02 -0.09 -0.59 -0.04 2.98 2.24 1apfA11 TYR 25 HD2 0.12 -0.06 -0.37 -0.04 7.15 6.79 1apfA11 TYR 25 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1apfA11 PRO 26 HA 0.28 0.14 0.46 -0.51 4.44 4.81 1apfA11 PRO 26 HB2 0.05 0.03 0.02 -0.04 2.28 2.35 1apfA11 PRO 26 HB3 0.05 0.04 0.07 -0.04 2.02 2.14 1apfA11 PRO 26 HG2 0.01 0.03 -0.01 -0.04 2.03 2.01 1apfA11 PRO 26 HG3 -0.06 0.06 0.04 -0.04 2.03 2.03 1apfA11 PRO 26 HD2 -0.27 0.10 0.19 -0.04 3.68 3.65 1apfA11 PRO 26 HD3 -0.12 0.22 0.11 -0.04 3.65 3.81 1apfA11 SER 27 H 0.13 0.10 -0.47 -0.55 8.46 7.67 1apfA11 SER 27 HA -0.13 0.15 0.59 -0.75 4.49 4.36 1apfA11 SER 27 HB2 -0.06 0.00 0.13 -0.04 3.95 3.98 1apfA11 SER 27 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 1apfA11 GLY 28 H -0.37 0.28 -0.72 -0.55 8.43 7.08 1apfA11 GLY 28 HA2 -2.48 0.05 0.25 -0.51 4.01 1.33 1apfA11 GLY 28 HA3 -0.78 0.05 0.56 -0.51 4.01 3.32 1apfA11 CYS 29 H -0.26 0.37 0.12 -0.55 8.50 8.18 1apfA11 CYS 29 HA -0.28 0.12 0.58 -0.75 4.58 4.25 1apfA11 CYS 29 HB2 -0.15 0.09 -0.09 -0.04 2.97 2.78 1apfA11 CYS 29 HB3 -0.19 0.05 0.04 -0.04 2.97 2.83 1apfA11 PRO 30 HA -0.86 0.13 0.59 -0.51 4.44 3.79 1apfA11 PRO 30 HB2 -1.05 0.07 0.00 -0.04 2.28 1.27 1apfA11 PRO 30 HB3 -2.78 0.04 0.00 -0.04 2.02 -0.76 1apfA11 PRO 30 HG2 -1.83 0.04 -0.17 -0.04 2.03 0.03 1apfA11 PRO 30 HG3 -4.03 0.08 -0.07 -0.04 2.03 -2.03 1apfA11 PRO 30 HD2 -1.67 0.01 0.12 -0.04 3.68 2.10 1apfA11 PRO 30 HD3 -1.63 0.14 -0.03 -0.04 3.65 2.09 1apfA11 SER 31 H -0.29 0.13 0.07 -0.55 8.46 7.82 1apfA11 SER 31 HA -0.05 0.01 0.38 -0.75 4.49 4.07 1apfA11 SER 31 HB2 -0.04 0.02 0.15 -0.04 3.95 4.04 1apfA11 SER 31 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 1apfA11 GLY 32 H 0.01 0.18 0.27 -0.55 8.43 8.34 1apfA11 GLY 32 HA2 -0.08 -0.02 0.35 -0.51 4.01 3.76 1apfA11 GLY 32 HA3 -0.09 0.17 0.80 -0.51 4.01 4.38 1apfA11 TRP 33 H 0.19 0.33 0.16 -0.55 7.97 8.10 1apfA11 TRP 33 HA -0.01 0.27 0.96 -0.75 4.62 5.08 1apfA11 TRP 33 HB2 -0.31 0.15 0.10 -0.04 3.23 3.12 1apfA11 TRP 33 HB3 -0.08 -0.23 0.14 -0.04 3.23 3.02 1apfA11 TRP 33 HD1 -0.37 0.09 -0.68 -0.04 7.22 6.22 1apfA11 TRP 33 HE1 -0.09 0.03 -0.18 -0.04 10.20 9.91 1apfA11 TRP 33 HE3 0.22 -0.14 -0.32 -0.04 7.59 7.32 1apfA11 TRP 33 HZ2 0.44 0.03 -0.12 -0.04 7.44 7.75 1apfA11 TRP 33 HZ3 0.29 -0.10 -0.18 -0.04 7.13 7.09 1apfA11 TRP 33 HH2 0.27 0.05 -0.13 -0.04 7.19 7.34 1apfA11 HIS 34 H 0.26 0.30 0.25 -0.55 8.41 8.68 1apfA11 HIS 34 HA 0.02 0.16 0.71 -0.75 4.63 4.77 1apfA11 HIS 34 HB2 -0.01 0.07 -0.33 -0.04 3.26 2.94 1apfA11 HIS 34 HB3 0.01 0.00 0.03 -0.04 3.20 3.20 1apfA11 HIS 34 HD2 -0.02 0.04 0.07 -0.04 6.97 7.01 1apfA11 HIS 34 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.71 1apfA11 ASN 35 H 0.11 0.03 0.08 -0.55 8.53 8.20 1apfA11 ASN 35 HA 0.08 -0.01 0.51 -0.75 4.76 4.58 1apfA11 ASN 35 HB2 -0.13 -0.00 -0.06 -0.04 2.88 2.64 1apfA11 ASN 35 HB3 -0.16 0.19 -0.05 -0.04 2.79 2.74 1apfA11 ASN 35 HD21 0.04 -0.05 0.16 -0.04 7.03 7.14 1apfA11 ASN 35 HD22 0.03 0.61 0.22 -0.04 7.74 8.56 1apfA11 CYS 36 H 0.10 0.55 0.51 -0.55 8.50 9.11 1apfA11 CYS 36 HA 0.07 0.25 0.86 -0.75 4.58 5.00 1apfA11 CYS 36 HB2 0.10 -0.02 -0.16 -0.04 2.97 2.84 1apfA11 CYS 36 HB3 0.16 -0.14 -0.48 -0.04 2.97 2.48 1apfA11 LYS 37 H 0.04 0.40 0.37 -0.55 8.42 8.68 1apfA11 LYS 37 HA -0.19 0.06 0.69 -0.75 4.32 4.13 1apfA11 LYS 37 HB2 -0.18 -0.02 0.06 -0.04 1.87 1.69 1apfA11 LYS 37 HB3 -0.03 -0.32 0.11 -0.04 1.79 1.51 1apfA11 LYS 37 HG2 0.06 -0.00 -0.07 -0.04 1.46 1.41 1apfA11 LYS 37 HG3 0.08 0.04 0.18 -0.04 1.46 1.72 1apfA11 LYS 37 HD2 0.08 0.03 -0.35 -0.04 1.69 1.41 1apfA11 LYS 37 HD3 0.08 -0.09 -0.56 -0.04 1.68 1.07 1apfA11 LYS 37 HE2 0.09 -0.13 -0.09 -0.04 2.99 2.82 1apfA11 LYS 37 HE3 0.06 0.25 0.00 -0.04 2.99 3.26 1apfA11 ALA 38 H -0.71 0.18 0.08 -0.55 8.40 7.41 1apfA11 ALA 38 HA 0.08 0.22 0.80 -0.75 4.34 4.69 1apfA11 ALA 38 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1apfA11 HIS 39 H -0.07 0.13 -0.45 -0.55 8.41 7.47 1apfA11 HIS 39 HA 0.07 0.19 0.78 -0.75 4.63 4.91 1apfA11 HIS 39 HB2 0.05 -0.01 0.08 -0.04 3.26 3.34 1apfA11 HIS 39 HB3 0.04 0.04 0.09 -0.04 3.20 3.32 1apfA11 HIS 39 HD2 0.04 0.04 -0.04 -0.04 6.97 6.96 1apfA11 HIS 39 HE1 0.04 0.07 -0.07 -0.04 7.75 7.75 1apfA11 GLY 40 H 0.18 0.12 -0.19 -0.55 8.43 8.00 1apfA11 GLY 40 HA2 -0.17 0.27 0.32 -0.51 4.01 3.92 1apfA11 GLY 40 HA3 -0.05 -0.06 0.39 -0.51 4.01 3.79 1apfA11 PRO 41 HA -0.07 0.13 0.30 -0.51 4.44 4.30 1apfA11 PRO 41 HB2 -0.12 -0.23 -0.04 -0.04 2.28 1.85 1apfA11 PRO 41 HB3 -0.05 0.09 0.04 -0.04 2.02 2.07 1apfA11 PRO 41 HG2 -0.13 0.02 -0.58 -0.04 2.03 1.30 1apfA11 PRO 41 HG3 -0.02 0.11 -0.16 -0.04 2.03 1.92 1apfA11 PRO 41 HD2 0.08 -0.01 0.22 -0.04 3.68 3.93 1apfA11 PRO 41 HD3 0.02 0.10 -0.05 -0.04 3.65 3.69 1apfA11 ASN 42 H -0.14 0.18 0.13 -0.55 8.53 8.16 1apfA11 ASN 42 HA -0.29 0.24 0.76 -0.75 4.76 4.72 1apfA11 ASN 42 HB2 -0.11 -0.00 0.05 -0.04 2.88 2.77 1apfA11 ASN 42 HB3 -0.14 0.04 0.13 -0.04 2.79 2.78 1apfA11 ASN 42 HD21 -0.07 0.01 0.02 -0.04 7.03 6.95 1apfA11 ASN 42 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 1apfA11 ILE 43 H -0.21 -0.08 -0.27 -0.55 8.25 7.14 1apfA11 ILE 43 HA -0.29 0.29 0.90 -0.75 4.18 4.33 1apfA11 ILE 43 HB -0.12 0.01 -0.00 -0.04 1.89 1.73 1apfA11 ILE 43 HG12 -0.09 0.07 -0.10 -0.04 1.49 1.33 1apfA11 ILE 43 HG13 -0.11 -0.20 -0.04 -0.04 1.21 0.82 1apfA11 ILE 43 HG23 -0.13 0.01 0.07 -0.04 0.93 0.84 1apfA11 ILE 43 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.82 1apfA11 GLY 44 H -0.52 0.20 -0.82 -0.55 8.43 6.75 1apfA11 GLY 44 HA2 -0.62 0.00 0.24 -0.51 4.01 3.12 1apfA11 GLY 44 HA3 -0.32 0.28 0.86 -0.51 4.01 4.33 1apfA11 TRP 45 H 0.11 0.49 0.29 -0.55 7.97 8.31 1apfA11 TRP 45 HA 0.01 0.22 0.17 -0.75 4.62 4.27 1apfA11 TRP 45 HB2 0.07 -0.03 -0.07 -0.04 3.23 3.17 1apfA11 TRP 45 HB3 0.02 0.04 0.17 -0.04 3.23 3.42 1apfA11 TRP 45 HD1 0.09 0.15 0.06 -0.04 7.22 7.48 1apfA11 TRP 45 HE1 0.02 0.36 0.14 -0.04 10.20 10.68 1apfA11 TRP 45 HE3 0.00 -0.01 0.07 -0.04 7.59 7.61 1apfA11 TRP 45 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.40 1apfA11 TRP 45 HZ3 0.00 -0.06 0.02 -0.04 7.13 7.06 1apfA11 TRP 45 HH2 -0.00 -0.03 0.01 -0.04 7.19 7.12 1apfA11 CYS 46 H 0.28 0.37 0.27 -0.55 8.50 8.87 1apfA11 CYS 46 HA 0.17 0.14 0.83 -0.75 4.58 4.96 1apfA11 CYS 46 HB2 0.09 0.05 -0.15 -0.04 2.97 2.91 1apfA11 CYS 46 HB3 0.11 -0.09 0.03 -0.04 2.97 2.97 1apfA11 CYS 47 H 0.30 0.86 0.24 -0.55 8.50 9.36 1apfA11 CYS 47 HA 0.23 -0.10 0.78 -0.75 4.58 4.73 1apfA11 CYS 47 HB2 0.47 0.19 -0.00 -0.04 2.97 3.59 1apfA11 CYS 47 HB3 0.44 -0.15 0.23 -0.04 2.97 3.44 1apfA11 LYS 48 H 0.45 0.08 0.17 -0.55 8.42 8.57 1apfA11 LYS 48 HA 0.54 0.10 0.79 -0.75 4.32 5.00 1apfA11 LYS 48 HB2 0.11 0.26 0.32 -0.04 1.87 2.52 1apfA11 LYS 48 HB3 0.18 -0.04 -0.21 -0.04 1.79 1.68 1apfA11 LYS 48 HG2 0.04 -0.04 -0.30 -0.04 1.46 1.12 1apfA11 LYS 48 HG3 0.08 0.09 -0.11 -0.04 1.46 1.48 1apfA11 LYS 48 HD2 0.18 -0.15 -0.45 -0.04 1.69 1.23 1apfA11 LYS 48 HD3 0.19 -0.33 -0.11 -0.04 1.68 1.39 1apfA11 LYS 48 HE2 0.11 0.00 -0.09 -0.04 2.99 2.97 1apfA11 LYS 48 HE3 0.18 0.33 -0.18 -0.04 2.99 3.28 1apfA11 LYS 49 H -0.15 0.26 0.10 -0.55 8.42 8.07 1apfA11 LYS 49 HA -0.75 0.29 0.57 -0.75 4.32 3.67 1apfA11 LYS 49 HB2 -0.30 0.01 0.11 -0.04 1.87 1.65 1apfA11 LYS 49 HB3 -0.40 0.06 0.08 -0.04 1.79 1.49 1apfA11 LYS 49 HG2 -2.07 -0.09 -0.19 -0.04 1.46 -0.92 1apfA11 LYS 49 HG3 -0.50 0.02 -0.03 -0.04 1.46 0.91 1apfA11 LYS 49 HD2 -0.46 -0.00 -0.07 -0.04 1.69 1.11 1apfA11 LYS 49 HD3 -0.35 -0.01 -0.01 -0.04 1.68 1.26 1apfA11 LYS 49 HE2 -1.85 -0.01 -0.23 -0.04 2.99 0.87 1apfA11 LYS 49 HE3 -0.48 -0.02 -0.07 -0.04 2.99 2.39