============================================================================= 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 41.118 -1.218 2.832 -99.200 -91.000 TRP6 23 1.020 43.179 -1.396 3.861 -99.200 -91.000 PHE 24 1.000 46.820 3.720 -0.867 -99.200 -91.000 TYR 25 0.840 46.350 -5.185 1.497 -99.200 -91.000 TRP 33 1.040 39.449 -4.361 5.411 -99.200 -91.000 TRP6 33 1.020 38.595 -2.229 5.613 -99.200 -91.000 HIS 34 0.900 33.034 -10.011 0.303 -99.200 -91.000 HIS 39 0.900 31.898 -1.268 -10.432 -99.200 -91.000 TRP 45 1.040 41.895 -2.438 -5.631 -99.200 -91.000 TRP6 45 1.020 41.604 -3.007 -7.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA5 GLY 1 HA2 -0.21 -0.08 0.19 -0.51 4.01 3.40 1apfA5 GLY 1 HA3 -0.26 0.01 0.13 -0.51 4.01 3.38 1apfA5 VAL 2 H -0.13 0.06 0.13 -0.55 8.24 7.74 1apfA5 VAL 2 HA -0.02 0.23 0.80 -0.75 4.13 4.38 1apfA5 VAL 2 HB -0.03 -0.10 0.04 -0.04 2.12 1.99 1apfA5 VAL 2 HG13 -0.01 0.05 0.02 -0.04 0.97 0.98 1apfA5 VAL 2 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.84 1apfA5 PRO 3 HA 0.06 0.25 1.05 -0.51 4.44 5.30 1apfA5 PRO 3 HB2 0.05 -0.13 0.14 -0.04 2.28 2.30 1apfA5 PRO 3 HB3 0.06 0.07 0.17 -0.04 2.02 2.28 1apfA5 PRO 3 HG2 0.02 -0.02 0.20 -0.04 2.03 2.19 1apfA5 PRO 3 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 1apfA5 PRO 3 HD2 0.00 0.05 0.30 -0.04 3.68 4.00 1apfA5 PRO 3 HD3 0.02 0.24 0.20 -0.04 3.65 4.07 1apfA5 CYS 4 H 0.07 0.29 -0.00 -0.55 8.50 8.31 1apfA5 CYS 4 HA 0.03 0.19 0.83 -0.75 4.58 4.87 1apfA5 CYS 4 HB2 0.04 0.10 -0.09 -0.04 2.97 2.98 1apfA5 CYS 4 HB3 0.02 0.03 -0.08 -0.04 2.97 2.90 1apfA5 LEU 5 H 0.03 0.12 0.09 -0.55 8.37 8.07 1apfA5 LEU 5 HA 0.04 0.05 0.56 -0.75 4.35 4.25 1apfA5 LEU 5 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 1apfA5 LEU 5 HB3 0.03 -0.03 0.09 -0.04 1.64 1.70 1apfA5 LEU 5 HG 0.04 0.18 -0.07 -0.04 1.64 1.75 1apfA5 LEU 5 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1apfA5 LEU 5 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1apfA5 CYS 6 H 0.05 0.13 0.10 -0.55 8.50 8.23 1apfA5 CYS 6 HA 0.06 0.18 0.67 -0.75 4.58 4.73 1apfA5 CYS 6 HB2 0.06 -0.03 -0.06 -0.04 2.97 2.90 1apfA5 CYS 6 HB3 0.06 -0.05 -0.26 -0.04 2.97 2.68 1apfA5 ASP 7 H 0.03 0.36 0.09 -0.55 8.40 8.34 1apfA5 ASP 7 HA 0.07 0.18 0.61 -0.75 4.63 4.73 1apfA5 ASP 7 HB2 0.02 -0.06 0.19 -0.04 2.71 2.81 1apfA5 ASP 7 HB3 -0.00 0.04 0.36 -0.04 2.70 3.05 1apfA5 SER 8 H 0.03 0.23 0.19 -0.55 8.46 8.37 1apfA5 SER 8 HA 0.04 0.05 0.32 -0.75 4.49 4.15 1apfA5 SER 8 HB2 0.03 0.04 0.01 -0.04 3.95 4.00 1apfA5 SER 8 HB3 0.03 0.03 0.09 -0.04 3.93 4.04 1apfA5 ASP 9 H 0.04 -0.12 -0.90 -0.55 8.40 6.87 1apfA5 ASP 9 HA 0.03 0.01 0.29 -0.75 4.63 4.20 1apfA5 ASP 9 HB2 0.05 -0.09 -0.01 -0.04 2.71 2.61 1apfA5 ASP 9 HB3 0.04 0.32 -0.20 -0.04 2.70 2.83 1apfA5 GLY 10 H 0.03 0.38 -0.21 -0.55 8.43 8.09 1apfA5 GLY 10 HA2 0.03 0.01 0.32 -0.51 4.01 3.85 1apfA5 GLY 10 HA3 0.02 0.14 0.64 -0.51 4.01 4.30 1apfA5 PRO 11 HA 0.02 0.10 0.23 -0.51 4.44 4.28 1apfA5 PRO 11 HB2 0.01 0.01 0.20 -0.04 2.28 2.46 1apfA5 PRO 11 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 1apfA5 PRO 11 HG2 0.01 0.04 -0.03 -0.04 2.03 2.01 1apfA5 PRO 11 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1apfA5 PRO 11 HD2 0.02 0.14 0.11 -0.04 3.68 3.90 1apfA5 PRO 11 HD3 0.02 0.09 0.18 -0.04 3.65 3.90 1apfA5 ARG 12 H 0.02 0.58 -0.44 -0.55 8.46 8.07 1apfA5 ARG 12 HA 0.01 0.15 0.80 -0.75 4.34 4.55 1apfA5 ARG 12 HB2 0.02 0.05 -0.10 -0.04 1.90 1.82 1apfA5 ARG 12 HB3 0.01 0.10 -0.02 -0.04 1.80 1.85 1apfA5 ARG 12 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.58 1apfA5 ARG 12 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1apfA5 ARG 12 HD2 0.01 0.10 -0.67 -0.04 3.22 2.62 1apfA5 ARG 12 HD3 0.01 0.00 -0.24 -0.04 3.22 2.96 1apfA5 PRO 13 HA 0.02 0.12 0.70 -0.51 4.44 4.76 1apfA5 PRO 13 HB2 0.01 -0.00 0.01 -0.04 2.28 2.25 1apfA5 PRO 13 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 1apfA5 PRO 13 HG2 0.01 -0.06 0.12 -0.04 2.03 2.06 1apfA5 PRO 13 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1apfA5 PRO 13 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 1apfA5 PRO 13 HD3 0.01 0.17 0.14 -0.04 3.65 3.93 1apfA5 ARG 14 H 0.02 0.17 0.07 -0.55 8.46 8.17 1apfA5 ARG 14 HA 0.02 0.15 0.28 -0.75 4.34 4.03 1apfA5 ARG 14 HB2 0.02 0.08 0.11 -0.04 1.90 2.07 1apfA5 ARG 14 HB3 0.03 -0.17 0.23 -0.04 1.80 1.85 1apfA5 ARG 14 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 1apfA5 ARG 14 HG3 0.02 0.05 0.05 -0.04 1.67 1.76 1apfA5 ARG 14 HD2 0.03 0.09 -0.04 -0.04 3.22 3.26 1apfA5 ARG 14 HD3 0.04 -0.26 0.05 -0.04 3.22 3.01 1apfA5 GLY 15 H 0.01 0.55 -0.82 -0.55 8.43 7.63 1apfA5 GLY 15 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 1apfA5 GLY 15 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 1apfA5 ASN 16 H 0.01 0.19 -0.95 -0.55 8.53 7.24 1apfA5 ASN 16 HA 0.01 0.21 0.90 -0.75 4.76 5.12 1apfA5 ASN 16 HB2 0.01 -0.05 -0.00 -0.04 2.88 2.79 1apfA5 ASN 16 HB3 0.01 0.04 0.00 -0.04 2.79 2.80 1apfA5 ASN 16 HD21 0.00 0.04 0.06 -0.04 7.03 7.09 1apfA5 ASN 16 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 1apfA5 THR 17 H 0.01 0.15 -0.01 -0.55 8.28 7.88 1apfA5 THR 17 HA 0.01 0.14 0.61 -0.75 4.39 4.40 1apfA5 THR 17 HB 0.00 0.00 0.10 -0.04 4.32 4.39 1apfA5 THR 17 HG23 0.01 -0.01 0.09 -0.04 1.22 1.27 1apfA5 LEU 18 H 0.02 0.20 0.03 -0.55 8.37 8.08 1apfA5 LEU 18 HA 0.04 -0.02 0.44 -0.75 4.35 4.05 1apfA5 LEU 18 HB2 0.05 0.25 0.12 -0.04 1.64 2.02 1apfA5 LEU 18 HB3 0.06 -0.01 0.18 -0.04 1.64 1.83 1apfA5 LEU 18 HG 0.05 0.05 0.01 -0.04 1.64 1.70 1apfA5 LEU 18 HD13 0.03 0.01 0.06 -0.04 0.93 0.99 1apfA5 LEU 18 HD23 0.03 -0.02 -0.22 -0.04 0.89 0.63 1apfA5 SER 19 H 0.05 0.16 0.16 -0.55 8.46 8.29 1apfA5 SER 19 HA 0.04 0.16 0.67 -0.75 4.49 4.61 1apfA5 SER 19 HB2 0.05 -0.10 0.12 -0.04 3.95 3.98 1apfA5 SER 19 HB3 0.04 0.03 0.06 -0.04 3.93 4.01 1apfA5 GLY 20 H 0.09 0.09 -0.01 -0.55 8.43 8.05 1apfA5 GLY 20 HA2 0.20 -0.09 0.36 -0.51 4.01 3.97 1apfA5 GLY 20 HA3 0.19 0.15 0.50 -0.51 4.01 4.34 1apfA5 ILE 21 H 0.50 0.65 0.32 -0.55 8.25 9.17 1apfA5 ILE 21 HA 0.10 0.15 1.00 -0.75 4.18 4.68 1apfA5 ILE 21 HB 0.45 -0.06 -0.06 -0.04 1.89 2.18 1apfA5 ILE 21 HG12 0.42 -0.17 -0.31 -0.04 1.49 1.39 1apfA5 ILE 21 HG13 0.50 0.04 -0.14 -0.04 1.21 1.56 1apfA5 ILE 21 HG23 -0.20 0.09 -0.18 -0.04 0.93 0.60 1apfA5 ILE 21 HD13 0.12 0.06 -0.21 -0.04 0.88 0.81 1apfA5 LEU 22 H -0.08 0.69 0.31 -0.55 8.37 8.74 1apfA5 LEU 22 HA 0.04 -0.04 0.62 -0.75 4.35 4.22 1apfA5 LEU 22 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.59 1apfA5 LEU 22 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1apfA5 LEU 22 HG -0.12 0.19 0.24 -0.04 1.64 1.91 1apfA5 LEU 22 HD13 -0.10 0.01 -0.12 -0.04 0.93 0.68 1apfA5 LEU 22 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.83 1apfA5 TRP 23 H 0.15 0.58 0.38 -0.55 7.97 8.54 1apfA5 TRP 23 HA 0.04 0.07 0.96 -0.75 4.62 4.94 1apfA5 TRP 23 HB2 -0.00 0.03 0.07 -0.04 3.23 3.28 1apfA5 TRP 23 HB3 0.02 0.04 -0.01 -0.04 3.23 3.24 1apfA5 TRP 23 HD1 -0.51 -0.07 -0.21 -0.04 7.22 6.39 1apfA5 TRP 23 HE1 -4.58 -0.05 -0.17 -0.04 10.20 5.36 1apfA5 TRP 23 HE3 0.16 -0.06 -0.06 -0.04 7.59 7.59 1apfA5 TRP 23 HZ2 -0.45 0.01 -0.07 -0.04 7.44 6.89 1apfA5 TRP 23 HZ3 0.20 0.02 -0.04 -0.04 7.13 7.28 1apfA5 TRP 23 HH2 -0.08 0.00 -0.02 -0.04 7.19 7.05 1apfA5 PHE 24 H 0.63 0.18 0.10 -0.55 8.34 8.69 1apfA5 PHE 24 HA 0.16 0.21 0.65 -0.75 4.62 4.88 1apfA5 PHE 24 HB2 0.08 -0.02 0.17 -0.04 3.15 3.34 1apfA5 PHE 24 HB3 0.11 -0.01 0.22 -0.04 3.06 3.34 1apfA5 PHE 24 HD2 -0.08 -0.07 -0.07 -0.04 7.28 7.03 1apfA5 PHE 24 HE2 -0.07 -0.06 -0.02 -0.04 7.38 7.18 1apfA5 PHE 24 HZ -0.06 -0.07 0.01 -0.04 7.32 7.16 1apfA5 TYR 25 H 0.57 0.45 -0.37 -0.55 8.29 8.39 1apfA5 TYR 25 HA 0.17 0.21 0.86 -0.75 4.56 5.05 1apfA5 TYR 25 HB2 0.06 0.06 -0.40 -0.04 3.06 2.74 1apfA5 TYR 25 HB3 -0.03 -0.05 -0.67 -0.04 2.98 2.18 1apfA5 TYR 25 HD2 0.15 -0.07 -0.34 -0.04 7.15 6.85 1apfA5 TYR 25 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.83 1apfA5 PRO 26 HA 0.34 0.14 0.47 -0.51 4.44 4.88 1apfA5 PRO 26 HB2 0.07 0.03 0.00 -0.04 2.28 2.34 1apfA5 PRO 26 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1apfA5 PRO 26 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 1apfA5 PRO 26 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 1apfA5 PRO 26 HD2 -0.21 0.10 0.19 -0.04 3.68 3.71 1apfA5 PRO 26 HD3 -0.08 0.21 0.10 -0.04 3.65 3.84 1apfA5 SER 27 H 0.12 0.12 -0.33 -0.55 8.46 7.82 1apfA5 SER 27 HA -0.13 0.11 0.46 -0.75 4.49 4.18 1apfA5 SER 27 HB2 -0.07 0.01 0.15 -0.04 3.95 4.00 1apfA5 SER 27 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 1apfA5 GLY 28 H -0.43 0.30 -1.13 -0.55 8.43 6.63 1apfA5 GLY 28 HA2 -2.36 0.05 0.22 -0.51 4.01 1.41 1apfA5 GLY 28 HA3 -0.73 0.01 0.47 -0.51 4.01 3.25 1apfA5 CYS 29 H -0.26 0.33 0.17 -0.55 8.50 8.20 1apfA5 CYS 29 HA -0.28 0.13 0.64 -0.75 4.58 4.32 1apfA5 CYS 29 HB2 -0.16 0.13 -0.12 -0.04 2.97 2.78 1apfA5 CYS 29 HB3 -0.23 0.02 0.04 -0.04 2.97 2.76 1apfA5 PRO 30 HA -0.87 0.14 0.65 -0.51 4.44 3.85 1apfA5 PRO 30 HB2 -0.97 0.06 0.02 -0.04 2.28 1.34 1apfA5 PRO 30 HB3 -2.87 0.03 0.02 -0.04 2.02 -0.84 1apfA5 PRO 30 HG2 -1.77 0.05 -0.16 -0.04 2.03 0.11 1apfA5 PRO 30 HG3 -3.75 0.06 -0.05 -0.04 2.03 -1.75 1apfA5 PRO 30 HD2 -1.90 0.03 0.12 -0.04 3.68 1.89 1apfA5 PRO 30 HD3 -1.73 0.13 -0.02 -0.04 3.65 1.99 1apfA5 SER 31 H -0.31 0.12 0.09 -0.55 8.46 7.81 1apfA5 SER 31 HA -0.07 0.02 0.38 -0.75 4.49 4.07 1apfA5 SER 31 HB2 -0.05 0.01 0.17 -0.04 3.95 4.04 1apfA5 SER 31 HB3 -0.03 0.03 0.07 -0.04 3.93 3.96 1apfA5 GLY 32 H -0.01 0.18 0.28 -0.55 8.43 8.33 1apfA5 GLY 32 HA2 -0.08 -0.02 0.35 -0.51 4.01 3.75 1apfA5 GLY 32 HA3 -0.09 0.15 0.82 -0.51 4.01 4.38 1apfA5 TRP 33 H 0.16 0.43 0.19 -0.55 7.97 8.19 1apfA5 TRP 33 HA -0.04 0.38 1.02 -0.75 4.62 5.23 1apfA5 TRP 33 HB2 -0.38 0.09 0.09 -0.04 3.23 2.98 1apfA5 TRP 33 HB3 -0.14 -0.23 0.14 -0.04 3.23 2.95 1apfA5 TRP 33 HD1 -0.39 0.09 -0.66 -0.04 7.22 6.21 1apfA5 TRP 33 HE1 -0.07 0.02 -0.18 -0.04 10.20 9.93 1apfA5 TRP 33 HE3 0.20 -0.13 -0.28 -0.04 7.59 7.34 1apfA5 TRP 33 HZ2 0.41 0.02 -0.11 -0.04 7.44 7.72 1apfA5 TRP 33 HZ3 0.32 -0.11 -0.23 -0.04 7.13 7.08 1apfA5 TRP 33 HH2 0.30 0.03 -0.13 -0.04 7.19 7.34 1apfA5 HIS 34 H 0.24 0.25 0.22 -0.55 8.41 8.57 1apfA5 HIS 34 HA 0.00 0.16 0.73 -0.75 4.63 4.77 1apfA5 HIS 34 HB2 -0.02 0.07 -0.36 -0.04 3.26 2.92 1apfA5 HIS 34 HB3 -0.00 0.02 0.04 -0.04 3.20 3.21 1apfA5 HIS 34 HD2 -0.03 0.01 -0.00 -0.04 6.97 6.90 1apfA5 HIS 34 HE1 -0.02 -0.03 0.04 -0.04 7.75 7.70 1apfA5 ASN 35 H 0.14 0.02 0.05 -0.55 8.53 8.20 1apfA5 ASN 35 HA 0.13 -0.02 0.38 -0.75 4.76 4.50 1apfA5 ASN 35 HB2 -0.07 -0.01 -0.13 -0.04 2.88 2.63 1apfA5 ASN 35 HB3 -0.00 0.22 0.00 -0.04 2.79 2.97 1apfA5 ASN 35 HD21 0.09 0.10 -0.27 -0.04 7.03 6.91 1apfA5 ASN 35 HD22 -0.00 -0.00 -0.10 -0.04 7.74 7.60 1apfA5 CYS 36 H 0.14 0.55 0.46 -0.55 8.50 9.10 1apfA5 CYS 36 HA 0.09 0.21 0.88 -0.75 4.58 5.00 1apfA5 CYS 36 HB2 0.12 0.12 -0.09 -0.04 2.97 3.08 1apfA5 CYS 36 HB3 0.20 -0.25 -0.45 -0.04 2.97 2.42 1apfA5 LYS 37 H 0.10 0.72 0.34 -0.55 8.42 9.03 1apfA5 LYS 37 HA -0.07 0.06 1.05 -0.75 4.32 4.60 1apfA5 LYS 37 HB2 0.06 0.01 0.06 -0.04 1.87 1.95 1apfA5 LYS 37 HB3 0.08 0.26 0.30 -0.04 1.79 2.39 1apfA5 LYS 37 HG2 0.01 -0.34 -0.15 -0.04 1.46 0.94 1apfA5 LYS 37 HG3 0.04 0.01 -0.03 -0.04 1.46 1.44 1apfA5 LYS 37 HD2 0.07 -0.07 -0.35 -0.04 1.69 1.29 1apfA5 LYS 37 HD3 0.11 0.07 -0.26 -0.04 1.68 1.55 1apfA5 LYS 37 HE2 0.06 -0.01 -0.19 -0.04 2.99 2.81 1apfA5 LYS 37 HE3 0.05 0.13 -0.05 -0.04 2.99 3.08 1apfA5 ALA 38 H -0.31 0.22 0.04 -0.55 8.40 7.80 1apfA5 ALA 38 HA 0.04 0.14 0.53 -0.75 4.34 4.29 1apfA5 ALA 38 HB3 -0.13 0.02 0.11 -0.04 1.41 1.38 1apfA5 HIS 39 H -0.10 -0.03 -1.20 -0.55 8.41 6.54 1apfA5 HIS 39 HA 0.10 0.21 0.75 -0.75 4.63 4.94 1apfA5 HIS 39 HB2 0.05 -0.02 -0.04 -0.04 3.26 3.21 1apfA5 HIS 39 HB3 0.05 0.02 0.11 -0.04 3.20 3.34 1apfA5 HIS 39 HD2 0.04 0.01 -0.05 -0.04 6.97 6.94 1apfA5 HIS 39 HE1 0.05 0.04 -0.07 -0.04 7.75 7.72 1apfA5 GLY 40 H 0.15 0.36 0.12 -0.55 8.43 8.52 1apfA5 GLY 40 HA2 -0.05 0.29 0.29 -0.51 4.01 4.02 1apfA5 GLY 40 HA3 0.02 0.07 0.67 -0.51 4.01 4.26 1apfA5 PRO 41 HA -0.06 0.14 0.30 -0.51 4.44 4.32 1apfA5 PRO 41 HB2 -0.10 -0.20 0.10 -0.04 2.28 2.05 1apfA5 PRO 41 HB3 -0.04 0.10 0.07 -0.04 2.02 2.12 1apfA5 PRO 41 HG2 -0.14 0.03 -0.44 -0.04 2.03 1.44 1apfA5 PRO 41 HG3 -0.04 0.07 -0.12 -0.04 2.03 1.90 1apfA5 PRO 41 HD2 0.05 0.01 0.23 -0.04 3.68 3.93 1apfA5 PRO 41 HD3 0.02 0.11 0.06 -0.04 3.65 3.80 1apfA5 ASN 42 H -0.14 0.15 0.14 -0.55 8.53 8.14 1apfA5 ASN 42 HA -0.33 0.28 0.76 -0.75 4.76 4.72 1apfA5 ASN 42 HB2 -0.16 0.05 0.12 -0.04 2.88 2.85 1apfA5 ASN 42 HB3 -0.12 0.01 0.09 -0.04 2.79 2.73 1apfA5 ASN 42 HD21 -0.10 0.03 -0.06 -0.04 7.03 6.85 1apfA5 ASN 42 HD22 -0.08 -0.00 -0.08 -0.04 7.74 7.54 1apfA5 ILE 43 H -0.21 -0.09 -0.19 -0.55 8.25 7.21 1apfA5 ILE 43 HA -0.32 0.25 0.67 -0.75 4.18 4.02 1apfA5 ILE 43 HB -0.27 0.05 0.13 -0.04 1.89 1.76 1apfA5 ILE 43 HG12 -0.10 -0.11 0.01 -0.04 1.49 1.24 1apfA5 ILE 43 HG13 -0.16 0.04 -0.25 -0.04 1.21 0.80 1apfA5 ILE 43 HG23 -0.08 -0.00 -0.02 -0.04 0.93 0.78 1apfA5 ILE 43 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1apfA5 GLY 44 H -0.53 0.17 -1.27 -0.55 8.43 6.25 1apfA5 GLY 44 HA2 -0.63 0.01 0.24 -0.51 4.01 3.12 1apfA5 GLY 44 HA3 -0.34 0.34 0.86 -0.51 4.01 4.36 1apfA5 TRP 45 H 0.12 0.57 0.30 -0.55 7.97 8.41 1apfA5 TRP 45 HA 0.01 0.15 0.26 -0.75 4.62 4.29 1apfA5 TRP 45 HB2 0.07 -0.07 -0.17 -0.04 3.23 3.03 1apfA5 TRP 45 HB3 0.03 0.02 0.07 -0.04 3.23 3.31 1apfA5 TRP 45 HD1 0.08 0.16 0.07 -0.04 7.22 7.49 1apfA5 TRP 45 HE1 0.02 0.28 0.15 -0.04 10.20 10.61 1apfA5 TRP 45 HE3 0.01 -0.05 0.02 -0.04 7.59 7.53 1apfA5 TRP 45 HZ2 -0.01 0.01 0.06 -0.04 7.44 7.46 1apfA5 TRP 45 HZ3 0.01 -0.03 -0.01 -0.04 7.13 7.06 1apfA5 TRP 45 HH2 -0.00 -0.05 0.02 -0.04 7.19 7.12 1apfA5 CYS 46 H 0.20 0.63 0.47 -0.55 8.50 9.24 1apfA5 CYS 46 HA 0.18 0.07 0.99 -0.75 4.58 5.07 1apfA5 CYS 46 HB2 0.08 -0.00 0.06 -0.04 2.97 3.06 1apfA5 CYS 46 HB3 0.11 -0.07 0.14 -0.04 2.97 3.11 1apfA5 CYS 47 H 0.34 0.76 0.31 -0.55 8.50 9.36 1apfA5 CYS 47 HA 0.26 -0.09 0.81 -0.75 4.58 4.80 1apfA5 CYS 47 HB2 0.53 0.18 0.01 -0.04 2.97 3.65 1apfA5 CYS 47 HB3 0.45 -0.16 0.21 -0.04 2.97 3.43 1apfA5 LYS 48 H 0.46 0.12 0.16 -0.55 8.42 8.61 1apfA5 LYS 48 HA 0.47 0.06 0.72 -0.75 4.32 4.81 1apfA5 LYS 48 HB2 0.09 0.00 0.09 -0.04 1.87 2.00 1apfA5 LYS 48 HB3 0.17 0.12 -0.16 -0.04 1.79 1.88 1apfA5 LYS 48 HG2 -0.00 -0.06 -0.34 -0.04 1.46 1.01 1apfA5 LYS 48 HG3 0.05 0.10 -0.09 -0.04 1.46 1.47 1apfA5 LYS 48 HD2 0.17 -0.10 -0.40 -0.04 1.69 1.33 1apfA5 LYS 48 HD3 0.18 -0.30 -0.06 -0.04 1.68 1.46 1apfA5 LYS 48 HE2 0.17 0.25 -0.20 -0.04 2.99 3.16 1apfA5 LYS 48 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.86 1apfA5 LYS 49 H -0.18 0.16 0.04 -0.55 8.42 7.89 1apfA5 LYS 49 HA -0.86 0.32 0.61 -0.75 4.32 3.63 1apfA5 LYS 49 HB2 -0.34 0.01 0.09 -0.04 1.87 1.58 1apfA5 LYS 49 HB3 -0.41 0.05 0.08 -0.04 1.79 1.47 1apfA5 LYS 49 HG2 -1.64 0.08 -0.10 -0.04 1.46 -0.23 1apfA5 LYS 49 HG3 -1.27 -0.07 -0.11 -0.04 1.46 -0.03 1apfA5 LYS 49 HD2 -0.21 0.01 -0.02 -0.04 1.69 1.43 1apfA5 LYS 49 HD3 -0.29 0.01 -0.00 -0.04 1.68 1.36 1apfA5 LYS 49 HE2 -0.10 0.02 -0.06 -0.04 2.99 2.81 1apfA5 LYS 49 HE3 0.12 0.00 -0.06 -0.04 2.99 3.01