============================================================================= 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 41.378 -1.413 2.929 -99.200 -91.000 TRP6 23 1.020 43.443 -1.614 3.957 -99.200 -91.000 PHE 24 1.000 47.205 3.600 -0.571 -99.200 -91.000 TYR 25 0.840 46.487 -5.569 1.400 -99.200 -91.000 TRP 33 1.040 39.510 -4.507 5.420 -99.200 -91.000 TRP6 33 1.020 38.782 -2.335 5.662 -99.200 -91.000 HIS 34 0.900 32.751 -9.769 0.363 -99.200 -91.000 HIS 39 0.900 32.077 -0.851 -10.880 -99.200 -91.000 TRP 45 1.040 42.156 -2.181 -5.557 -99.200 -91.000 TRP6 45 1.020 41.854 -2.698 -7.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA19 GLY 1 HA2 -0.22 -0.09 0.19 -0.51 4.01 3.39 1apfA19 GLY 1 HA3 -0.26 0.01 0.12 -0.51 4.01 3.37 1apfA19 VAL 2 H -0.13 0.04 0.12 -0.55 8.24 7.73 1apfA19 VAL 2 HA -0.03 0.22 0.73 -0.75 4.13 4.30 1apfA19 VAL 2 HB -0.03 -0.10 0.06 -0.04 2.12 2.00 1apfA19 VAL 2 HG13 -0.01 0.06 0.01 -0.04 0.97 0.99 1apfA19 VAL 2 HG23 -0.05 -0.00 0.01 -0.04 0.95 0.87 1apfA19 PRO 3 HA 0.06 0.22 1.06 -0.51 4.44 5.27 1apfA19 PRO 3 HB2 0.05 -0.09 0.08 -0.04 2.28 2.27 1apfA19 PRO 3 HB3 0.06 0.07 0.19 -0.04 2.02 2.30 1apfA19 PRO 3 HG2 0.02 -0.03 0.18 -0.04 2.03 2.16 1apfA19 PRO 3 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 1apfA19 PRO 3 HD2 0.00 0.03 0.31 -0.04 3.68 3.98 1apfA19 PRO 3 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 1apfA19 CYS 4 H 0.07 0.17 -0.01 -0.55 8.50 8.18 1apfA19 CYS 4 HA 0.03 0.22 0.84 -0.75 4.58 4.91 1apfA19 CYS 4 HB2 0.04 0.13 0.04 -0.04 2.97 3.14 1apfA19 CYS 4 HB3 0.02 0.03 -0.02 -0.04 2.97 2.96 1apfA19 LEU 5 H 0.04 0.14 0.14 -0.55 8.37 8.14 1apfA19 LEU 5 HA 0.04 0.10 0.75 -0.75 4.35 4.48 1apfA19 LEU 5 HB2 0.03 0.01 0.06 -0.04 1.64 1.70 1apfA19 LEU 5 HB3 0.03 -0.01 0.07 -0.04 1.64 1.70 1apfA19 LEU 5 HG 0.04 0.00 0.12 -0.04 1.64 1.75 1apfA19 LEU 5 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1apfA19 LEU 5 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 1apfA19 CYS 6 H 0.05 0.22 0.14 -0.55 8.50 8.36 1apfA19 CYS 6 HA 0.06 0.22 0.65 -0.75 4.58 4.76 1apfA19 CYS 6 HB2 0.06 0.02 -0.30 -0.04 2.97 2.71 1apfA19 CYS 6 HB3 0.06 -0.09 -0.57 -0.04 2.97 2.33 1apfA19 ASP 7 H 0.05 0.11 0.13 -0.55 8.40 8.15 1apfA19 ASP 7 HA 0.07 0.17 0.60 -0.75 4.63 4.71 1apfA19 ASP 7 HB2 0.12 -0.01 0.15 -0.04 2.71 2.94 1apfA19 ASP 7 HB3 0.03 -0.04 0.28 -0.04 2.70 2.93 1apfA19 SER 8 H 0.04 0.35 0.11 -0.55 8.46 8.41 1apfA19 SER 8 HA 0.04 0.22 0.73 -0.75 4.49 4.71 1apfA19 SER 8 HB2 0.04 0.16 0.17 -0.04 3.95 4.28 1apfA19 SER 8 HB3 0.04 -0.01 0.19 -0.04 3.93 4.12 1apfA19 ASP 9 H 0.05 0.18 -0.92 -0.55 8.40 7.15 1apfA19 ASP 9 HA 0.06 0.08 0.32 -0.75 4.63 4.33 1apfA19 ASP 9 HB2 0.06 -0.00 -0.03 -0.04 2.71 2.69 1apfA19 ASP 9 HB3 0.05 0.14 0.06 -0.04 2.70 2.91 1apfA19 GLY 10 H 0.04 0.48 0.29 -0.55 8.43 8.70 1apfA19 GLY 10 HA2 0.02 -0.00 0.32 -0.51 4.01 3.84 1apfA19 GLY 10 HA3 0.03 0.07 0.35 -0.51 4.01 3.94 1apfA19 PRO 11 HA 0.02 0.12 -0.00 -0.51 4.44 4.07 1apfA19 PRO 11 HB2 0.02 0.00 0.14 -0.04 2.28 2.41 1apfA19 PRO 11 HB3 0.03 0.02 0.00 -0.04 2.02 2.02 1apfA19 PRO 11 HG2 0.02 0.03 -0.10 -0.04 2.03 1.93 1apfA19 PRO 11 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 1apfA19 PRO 11 HD2 0.02 0.06 0.07 -0.04 3.68 3.80 1apfA19 PRO 11 HD3 0.03 0.20 -0.10 -0.04 3.65 3.74 1apfA19 ARG 12 H 0.02 0.56 -0.53 -0.55 8.46 7.96 1apfA19 ARG 12 HA 0.01 0.14 0.70 -0.75 4.34 4.43 1apfA19 ARG 12 HB2 0.01 -0.05 -0.15 -0.04 1.90 1.67 1apfA19 ARG 12 HB3 0.01 0.01 -0.06 -0.04 1.80 1.71 1apfA19 ARG 12 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 1apfA19 ARG 12 HG3 0.01 -0.01 -0.43 -0.04 1.67 1.19 1apfA19 ARG 12 HD2 0.01 -0.03 -0.10 -0.04 3.22 3.05 1apfA19 ARG 12 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 1apfA19 PRO 13 HA 0.01 0.12 0.41 -0.51 4.44 4.48 1apfA19 PRO 13 HB2 0.01 0.00 0.20 -0.04 2.28 2.45 1apfA19 PRO 13 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1apfA19 PRO 13 HG2 0.00 0.02 0.07 -0.04 2.03 2.09 1apfA19 PRO 13 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1apfA19 PRO 13 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1apfA19 PRO 13 HD3 0.01 0.14 0.16 -0.04 3.65 3.91 1apfA19 ARG 14 H 0.01 0.92 0.38 -0.55 8.46 9.22 1apfA19 ARG 14 HA 0.00 0.09 0.74 -0.75 4.34 4.42 1apfA19 ARG 14 HB2 0.01 0.05 -0.03 -0.04 1.90 1.89 1apfA19 ARG 14 HB3 0.00 -0.02 0.00 -0.04 1.80 1.75 1apfA19 ARG 14 HG2 0.00 0.11 -0.17 -0.04 1.67 1.56 1apfA19 ARG 14 HG3 0.00 -0.10 -0.64 -0.04 1.67 0.89 1apfA19 ARG 14 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1apfA19 ARG 14 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.06 1apfA19 GLY 15 H 0.01 0.14 0.07 -0.55 8.43 8.10 1apfA19 GLY 15 HA2 0.01 -0.01 0.42 -0.51 4.01 3.92 1apfA19 GLY 15 HA3 0.01 0.22 0.46 -0.51 4.01 4.19 1apfA19 ASN 16 H 0.01 0.34 -1.27 -0.55 8.53 7.06 1apfA19 ASN 16 HA 0.01 -0.04 0.25 -0.75 4.76 4.23 1apfA19 ASN 16 HB2 0.01 0.23 0.36 -0.04 2.88 3.44 1apfA19 ASN 16 HB3 0.01 -0.06 0.01 -0.04 2.79 2.71 1apfA19 ASN 16 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 1apfA19 ASN 16 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1apfA19 THR 17 H 0.01 0.70 -0.28 -0.55 8.28 8.16 1apfA19 THR 17 HA 0.02 0.12 0.51 -0.75 4.39 4.29 1apfA19 THR 17 HB 0.02 -0.00 -0.05 -0.04 4.32 4.24 1apfA19 THR 17 HG23 0.02 -0.02 0.00 -0.04 1.22 1.18 1apfA19 LEU 18 H 0.03 0.07 -0.00 -0.55 8.37 7.91 1apfA19 LEU 18 HA 0.04 0.04 0.29 -0.75 4.35 3.96 1apfA19 LEU 18 HB2 0.03 0.24 0.32 -0.04 1.64 2.18 1apfA19 LEU 18 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1apfA19 LEU 18 HG 0.02 -0.13 -0.46 -0.04 1.64 1.03 1apfA19 LEU 18 HD13 0.02 0.01 -0.03 -0.04 0.93 0.88 1apfA19 LEU 18 HD23 0.03 0.02 -0.21 -0.04 0.89 0.68 1apfA19 SER 19 H 0.06 0.18 0.06 -0.55 8.46 8.21 1apfA19 SER 19 HA 0.04 0.19 0.63 -0.75 4.49 4.60 1apfA19 SER 19 HB2 0.03 0.15 -0.51 -0.04 3.95 3.58 1apfA19 SER 19 HB3 0.05 -0.14 -0.15 -0.04 3.93 3.65 1apfA19 GLY 20 H 0.09 0.24 0.15 -0.55 8.43 8.37 1apfA19 GLY 20 HA2 0.20 -0.09 0.54 -0.51 4.01 4.15 1apfA19 GLY 20 HA3 0.20 0.14 0.36 -0.51 4.01 4.20 1apfA19 ILE 21 H 0.55 0.58 0.32 -0.55 8.25 9.14 1apfA19 ILE 21 HA 0.09 0.19 0.93 -0.75 4.18 4.64 1apfA19 ILE 21 HB 0.41 -0.07 -0.05 -0.04 1.89 2.14 1apfA19 ILE 21 HG12 0.36 -0.19 -0.44 -0.04 1.49 1.17 1apfA19 ILE 21 HG13 0.43 0.01 -0.16 -0.04 1.21 1.46 1apfA19 ILE 21 HG23 -0.24 0.10 -0.20 -0.04 0.93 0.54 1apfA19 ILE 21 HD13 0.09 0.07 -0.24 -0.04 0.88 0.76 1apfA19 LEU 22 H -0.08 0.68 0.30 -0.55 8.37 8.72 1apfA19 LEU 22 HA 0.03 -0.02 0.65 -0.75 4.35 4.25 1apfA19 LEU 22 HB2 -0.00 0.03 0.02 -0.04 1.64 1.65 1apfA19 LEU 22 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 1apfA19 LEU 22 HG -0.12 0.17 0.23 -0.04 1.64 1.88 1apfA19 LEU 22 HD13 -0.12 0.00 -0.13 -0.04 0.93 0.64 1apfA19 LEU 22 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1apfA19 TRP 23 H 0.14 0.75 0.47 -0.55 7.97 8.78 1apfA19 TRP 23 HA -0.03 0.09 0.95 -0.75 4.62 4.87 1apfA19 TRP 23 HB2 -0.08 -0.00 0.01 -0.04 3.23 3.12 1apfA19 TRP 23 HB3 -0.09 0.04 -0.00 -0.04 3.23 3.14 1apfA19 TRP 23 HD1 -0.66 -0.04 -0.19 -0.04 7.22 6.29 1apfA19 TRP 23 HE1 -4.82 -0.05 -0.16 -0.04 10.20 5.14 1apfA19 TRP 23 HE3 -0.18 -0.08 -0.03 -0.04 7.59 7.25 1apfA19 TRP 23 HZ2 -0.36 0.00 -0.07 -0.04 7.44 6.98 1apfA19 TRP 23 HZ3 -0.18 0.01 -0.04 -0.04 7.13 6.88 1apfA19 TRP 23 HH2 -0.19 -0.00 -0.03 -0.04 7.19 6.93 1apfA19 PHE 24 H 0.55 0.19 0.11 -0.55 8.34 8.63 1apfA19 PHE 24 HA 0.18 0.17 0.59 -0.75 4.62 4.81 1apfA19 PHE 24 HB2 0.07 -0.00 0.15 -0.04 3.15 3.32 1apfA19 PHE 24 HB3 0.20 -0.00 0.21 -0.04 3.06 3.42 1apfA19 PHE 24 HD2 -0.05 -0.07 -0.08 -0.04 7.28 7.04 1apfA19 PHE 24 HE2 -0.06 -0.04 -0.01 -0.04 7.38 7.22 1apfA19 PHE 24 HZ -0.05 -0.05 0.01 -0.04 7.32 7.19 1apfA19 TYR 25 H 0.60 0.40 -0.47 -0.55 8.29 8.27 1apfA19 TYR 25 HA 0.17 0.23 0.89 -0.75 4.56 5.09 1apfA19 TYR 25 HB2 0.03 0.07 -0.48 -0.04 3.06 2.65 1apfA19 TYR 25 HB3 -0.04 -0.10 -0.55 -0.04 2.98 2.24 1apfA19 TYR 25 HD2 0.04 0.20 -0.37 -0.04 7.15 6.98 1apfA19 TYR 25 HE2 0.00 -0.03 0.00 -0.04 6.85 6.79 1apfA19 PRO 26 HA 0.36 0.16 0.42 -0.51 4.44 4.87 1apfA19 PRO 26 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 1apfA19 PRO 26 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1apfA19 PRO 26 HG2 -0.09 0.03 -0.02 -0.04 2.03 1.91 1apfA19 PRO 26 HG3 -0.08 0.05 0.04 -0.04 2.03 2.00 1apfA19 PRO 26 HD2 -0.35 0.08 0.19 -0.04 3.68 3.55 1apfA19 PRO 26 HD3 -0.02 0.24 0.15 -0.04 3.65 3.98 1apfA19 SER 27 H 0.02 0.08 -0.52 -0.55 8.46 7.49 1apfA19 SER 27 HA -0.18 0.14 0.55 -0.75 4.49 4.24 1apfA19 SER 27 HB2 -0.08 0.01 0.12 -0.04 3.95 3.95 1apfA19 SER 27 HB3 -0.08 -0.03 -0.00 -0.04 3.93 3.78 1apfA19 GLY 28 H -0.50 0.29 -0.81 -0.55 8.43 6.87 1apfA19 GLY 28 HA2 -2.29 0.04 0.22 -0.51 4.01 1.46 1apfA19 GLY 28 HA3 -0.73 0.04 0.55 -0.51 4.01 3.36 1apfA19 CYS 29 H -0.22 0.31 0.09 -0.55 8.50 8.13 1apfA19 CYS 29 HA -0.27 0.13 0.59 -0.75 4.58 4.27 1apfA19 CYS 29 HB2 -0.11 0.08 -0.13 -0.04 2.97 2.78 1apfA19 CYS 29 HB3 -0.18 0.06 0.04 -0.04 2.97 2.84 1apfA19 PRO 30 HA -0.37 0.13 0.61 -0.51 4.44 4.30 1apfA19 PRO 30 HB2 -0.98 0.07 -0.00 -0.04 2.28 1.33 1apfA19 PRO 30 HB3 -2.71 0.02 0.01 -0.04 2.02 -0.70 1apfA19 PRO 30 HG2 -1.88 0.05 -0.16 -0.04 2.03 0.00 1apfA19 PRO 30 HG3 -4.35 0.07 -0.05 -0.04 2.03 -2.34 1apfA19 PRO 30 HD2 -1.87 0.03 0.13 -0.04 3.68 1.93 1apfA19 PRO 30 HD3 -1.96 0.12 0.01 -0.04 3.65 1.78 1apfA19 SER 31 H -0.10 0.12 0.07 -0.55 8.46 8.00 1apfA19 SER 31 HA 0.01 0.02 0.37 -0.75 4.49 4.14 1apfA19 SER 31 HB2 0.02 0.04 0.03 -0.04 3.95 3.99 1apfA19 SER 31 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 1apfA19 GLY 32 H 0.05 0.19 0.27 -0.55 8.43 8.40 1apfA19 GLY 32 HA2 -0.05 -0.02 0.35 -0.51 4.01 3.78 1apfA19 GLY 32 HA3 -0.05 0.14 0.79 -0.51 4.01 4.39 1apfA19 TRP 33 H 0.24 0.29 0.18 -0.55 7.97 8.13 1apfA19 TRP 33 HA -0.01 0.40 1.00 -0.75 4.62 5.25 1apfA19 TRP 33 HB2 -0.28 0.10 0.10 -0.04 3.23 3.11 1apfA19 TRP 33 HB3 -0.07 -0.23 0.18 -0.04 3.23 3.07 1apfA19 TRP 33 HD1 -0.34 0.09 -0.66 -0.04 7.22 6.27 1apfA19 TRP 33 HE1 -0.10 0.01 -0.18 -0.04 10.20 9.89 1apfA19 TRP 33 HE3 0.21 -0.11 -0.29 -0.04 7.59 7.36 1apfA19 TRP 33 HZ2 0.42 0.01 -0.11 -0.04 7.44 7.72 1apfA19 TRP 33 HZ3 0.29 -0.13 -0.17 -0.04 7.13 7.08 1apfA19 TRP 33 HH2 0.26 0.03 -0.13 -0.04 7.19 7.31 1apfA19 HIS 34 H 0.28 0.20 0.26 -0.55 8.41 8.61 1apfA19 HIS 34 HA 0.03 0.10 0.64 -0.75 4.63 4.65 1apfA19 HIS 34 HB2 0.00 0.07 -0.33 -0.04 3.26 2.97 1apfA19 HIS 34 HB3 0.02 0.07 0.01 -0.04 3.20 3.26 1apfA19 HIS 34 HD2 0.01 0.04 0.08 -0.04 6.97 7.05 1apfA19 HIS 34 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 1apfA19 ASN 35 H 0.14 -0.01 0.12 -0.55 8.53 8.23 1apfA19 ASN 35 HA 0.10 0.01 0.43 -0.75 4.76 4.55 1apfA19 ASN 35 HB2 -0.11 -0.04 -0.15 -0.04 2.88 2.54 1apfA19 ASN 35 HB3 -0.14 0.21 0.02 -0.04 2.79 2.84 1apfA19 ASN 35 HD21 0.05 0.14 0.06 -0.04 7.03 7.24 1apfA19 ASN 35 HD22 -0.06 -0.07 -0.04 -0.04 7.74 7.53 1apfA19 CYS 36 H 0.10 0.60 0.40 -0.55 8.50 9.05 1apfA19 CYS 36 HA 0.08 0.27 0.80 -0.75 4.58 4.98 1apfA19 CYS 36 HB2 0.10 -0.03 -0.26 -0.04 2.97 2.75 1apfA19 CYS 36 HB3 0.16 -0.11 -0.50 -0.04 2.97 2.49 1apfA19 LYS 37 H 0.06 0.37 0.25 -0.55 8.42 8.55 1apfA19 LYS 37 HA -0.03 0.07 0.89 -0.75 4.32 4.49 1apfA19 LYS 37 HB2 0.06 -0.21 0.15 -0.04 1.87 1.83 1apfA19 LYS 37 HB3 0.06 0.24 0.17 -0.04 1.79 2.21 1apfA19 LYS 37 HG2 0.06 -0.03 0.01 -0.04 1.46 1.46 1apfA19 LYS 37 HG3 0.07 -0.03 0.15 -0.04 1.46 1.61 1apfA19 LYS 37 HD2 0.09 -0.14 -0.14 -0.04 1.69 1.45 1apfA19 LYS 37 HD3 0.11 0.19 0.01 -0.04 1.68 1.95 1apfA19 LYS 37 HE2 0.24 0.03 -0.02 -0.04 2.99 3.21 1apfA19 LYS 37 HE3 0.24 -0.02 -0.03 -0.04 2.99 3.13 1apfA19 ALA 38 H -0.35 0.16 0.10 -0.55 8.40 7.77 1apfA19 ALA 38 HA -0.13 0.15 0.54 -0.75 4.34 4.15 1apfA19 ALA 38 HB3 -0.26 0.02 0.13 -0.04 1.41 1.26 1apfA19 HIS 39 H -0.15 0.00 -1.08 -0.55 8.41 6.63 1apfA19 HIS 39 HA 0.11 0.14 0.86 -0.75 4.63 4.98 1apfA19 HIS 39 HB2 0.05 -0.04 0.06 -0.04 3.26 3.29 1apfA19 HIS 39 HB3 0.04 0.02 0.01 -0.04 3.20 3.23 1apfA19 HIS 39 HD2 0.04 -0.01 -0.04 -0.04 6.97 6.91 1apfA19 HIS 39 HE1 0.03 0.04 -0.06 -0.04 7.75 7.72 1apfA19 GLY 40 H 0.18 0.13 0.08 -0.55 8.43 8.28 1apfA19 GLY 40 HA2 -0.09 0.34 0.34 -0.51 4.01 4.10 1apfA19 GLY 40 HA3 0.00 -0.09 0.32 -0.51 4.01 3.74 1apfA19 PRO 41 HA -0.05 0.11 0.30 -0.51 4.44 4.29 1apfA19 PRO 41 HB2 -0.11 -0.21 0.01 -0.04 2.28 1.94 1apfA19 PRO 41 HB3 -0.04 0.09 0.07 -0.04 2.02 2.10 1apfA19 PRO 41 HG2 -0.13 0.04 -0.59 -0.04 2.03 1.31 1apfA19 PRO 41 HG3 -0.03 0.07 -0.17 -0.04 2.03 1.85 1apfA19 PRO 41 HD2 0.08 -0.02 0.36 -0.04 3.68 4.05 1apfA19 PRO 41 HD3 0.03 0.11 0.06 -0.04 3.65 3.81 1apfA19 ASN 42 H -0.13 0.16 0.14 -0.55 8.53 8.16 1apfA19 ASN 42 HA -0.32 0.25 0.81 -0.75 4.76 4.75 1apfA19 ASN 42 HB2 -0.12 -0.00 0.05 -0.04 2.88 2.77 1apfA19 ASN 42 HB3 -0.15 0.05 0.14 -0.04 2.79 2.79 1apfA19 ASN 42 HD21 -0.05 0.01 0.00 -0.04 7.03 6.95 1apfA19 ASN 42 HD22 -0.07 0.02 0.02 -0.04 7.74 7.67 1apfA19 ILE 43 H -0.21 -0.10 -0.24 -0.55 8.25 7.15 1apfA19 ILE 43 HA -0.28 0.30 0.91 -0.75 4.18 4.35 1apfA19 ILE 43 HB -0.12 -0.01 0.03 -0.04 1.89 1.75 1apfA19 ILE 43 HG12 -0.11 -0.18 -0.01 -0.04 1.49 1.15 1apfA19 ILE 43 HG13 -0.06 0.04 -0.01 -0.04 1.21 1.14 1apfA19 ILE 43 HG23 -0.12 0.02 0.07 -0.04 0.93 0.86 1apfA19 ILE 43 HD13 -0.10 0.05 -0.20 -0.04 0.88 0.58 1apfA19 GLY 44 H -0.54 0.28 -0.73 -0.55 8.43 6.90 1apfA19 GLY 44 HA2 -0.53 0.01 0.24 -0.51 4.01 3.21 1apfA19 GLY 44 HA3 -0.31 0.22 0.77 -0.51 4.01 4.18 1apfA19 TRP 45 H 0.14 0.53 0.36 -0.55 7.97 8.45 1apfA19 TRP 45 HA 0.01 0.19 0.17 -0.75 4.62 4.24 1apfA19 TRP 45 HB2 0.06 -0.04 -0.16 -0.04 3.23 3.06 1apfA19 TRP 45 HB3 0.02 0.03 0.06 -0.04 3.23 3.30 1apfA19 TRP 45 HD1 0.08 0.15 0.06 -0.04 7.22 7.47 1apfA19 TRP 45 HE1 0.02 0.25 0.11 -0.04 10.20 10.53 1apfA19 TRP 45 HE3 0.00 -0.01 0.01 -0.04 7.59 7.55 1apfA19 TRP 45 HZ2 -0.01 0.01 0.02 -0.04 7.44 7.42 1apfA19 TRP 45 HZ3 0.00 -0.05 0.02 -0.04 7.13 7.06 1apfA19 TRP 45 HH2 -0.01 -0.04 0.02 -0.04 7.19 7.12 1apfA19 CYS 46 H 0.22 0.43 0.33 -0.55 8.50 8.93 1apfA19 CYS 46 HA 0.17 0.09 1.00 -0.75 4.58 5.09 1apfA19 CYS 46 HB2 0.11 0.05 0.12 -0.04 2.97 3.21 1apfA19 CYS 46 HB3 0.12 0.01 -0.16 -0.04 2.97 2.90 1apfA19 CYS 47 H 0.30 0.65 0.22 -0.55 8.50 9.13 1apfA19 CYS 47 HA 0.24 -0.02 0.68 -0.75 4.58 4.72 1apfA19 CYS 47 HB2 0.48 0.19 0.00 -0.04 2.97 3.60 1apfA19 CYS 47 HB3 0.45 -0.14 0.22 -0.04 2.97 3.46 1apfA19 LYS 48 H 0.44 0.12 0.18 -0.55 8.42 8.62 1apfA19 LYS 48 HA 0.46 0.00 0.75 -0.75 4.32 4.78 1apfA19 LYS 48 HB2 0.09 0.05 0.31 -0.04 1.87 2.28 1apfA19 LYS 48 HB3 0.17 -0.00 -0.10 -0.04 1.79 1.82 1apfA19 LYS 48 HG2 0.02 0.00 -0.22 -0.04 1.46 1.22 1apfA19 LYS 48 HG3 0.07 0.07 -0.00 -0.04 1.46 1.56 1apfA19 LYS 48 HD2 0.18 -0.18 -0.33 -0.04 1.69 1.32 1apfA19 LYS 48 HD3 0.18 -0.20 -0.10 -0.04 1.68 1.52 1apfA19 LYS 48 HE2 0.11 -0.02 -0.02 -0.04 2.99 3.02 1apfA19 LYS 48 HE3 0.20 0.17 -0.11 -0.04 2.99 3.22 1apfA19 LYS 49 H -0.18 0.13 0.07 -0.55 8.42 7.88 1apfA19 LYS 49 HA -0.76 0.30 0.55 -0.75 4.32 3.66 1apfA19 LYS 49 HB2 -0.31 -0.01 0.09 -0.04 1.87 1.60 1apfA19 LYS 49 HB3 -0.35 0.05 0.08 -0.04 1.79 1.52 1apfA19 LYS 49 HG2 -1.60 -0.08 -0.15 -0.04 1.46 -0.41 1apfA19 LYS 49 HG3 -0.46 0.01 -0.03 -0.04 1.46 0.94 1apfA19 LYS 49 HD2 -0.47 0.00 0.01 -0.04 1.69 1.19 1apfA19 LYS 49 HD3 -1.33 0.12 -0.11 -0.04 1.68 0.33 1apfA19 LYS 49 HE2 -0.20 0.01 -0.05 -0.04 2.99 2.71 1apfA19 LYS 49 HE3 -0.34 -0.01 -0.11 -0.04 2.99 2.49