============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 18 1.040 -9.263 -2.610 4.545 -99.200 -91.000 TRP6 18 1.020 -8.479 -3.372 2.403 -99.200 -91.000 PHE 26 1.000 2.885 2.828 -8.904 -99.200 -91.000 TYR 29 0.840 -1.338 1.511 -4.170 -99.200 -91.000 TYR 30 0.840 -9.565 1.648 -2.581 -99.200 -91.000 HIS 33 0.900 -1.536 -0.673 7.024 -99.200 -91.000 TYR 40 0.840 -4.869 -2.023 -8.892 -99.200 -91.000 HIS 42 0.900 -14.788 1.424 -0.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA5 GLY 1 HA2 0.00 -0.05 0.14 -0.51 4.01 3.59 2dwvA5 GLY 1 HA3 0.00 -0.11 0.22 -0.51 4.01 3.61 2dwvA5 SER 2 H -0.00 0.03 0.10 -0.55 8.46 8.04 2dwvA5 SER 2 HA -0.00 0.06 0.56 -0.75 4.49 4.35 2dwvA5 SER 2 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 2dwvA5 SER 2 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2dwvA5 SER 3 H -0.00 0.24 0.26 -0.55 8.46 8.41 2dwvA5 SER 3 HA -0.00 0.08 0.58 -0.75 4.49 4.40 2dwvA5 SER 3 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 2dwvA5 SER 3 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.01 2dwvA5 GLY 4 H -0.00 0.21 0.19 -0.55 8.43 8.28 2dwvA5 GLY 4 HA2 -0.00 0.16 0.83 -0.51 4.01 4.49 2dwvA5 GLY 4 HA3 -0.00 0.02 0.30 -0.51 4.01 3.81 2dwvA5 SER 5 H -0.01 0.29 0.22 -0.55 8.46 8.42 2dwvA5 SER 5 HA -0.01 0.11 0.49 -0.75 4.49 4.33 2dwvA5 SER 5 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 2dwvA5 SER 5 HB3 -0.01 0.13 -0.16 -0.04 3.93 3.85 2dwvA5 SER 6 H -0.01 0.34 0.18 -0.55 8.46 8.43 2dwvA5 SER 6 HA -0.02 0.07 0.39 -0.75 4.49 4.17 2dwvA5 SER 6 HB2 -0.02 0.07 -0.23 -0.04 3.95 3.73 2dwvA5 SER 6 HB3 -0.02 0.16 -0.04 -0.04 3.93 3.99 2dwvA5 GLY 7 H -0.03 0.07 0.07 -0.55 8.43 8.00 2dwvA5 GLY 7 HA2 -0.01 0.16 0.67 -0.51 4.01 4.32 2dwvA5 GLY 7 HA3 -0.02 0.03 0.32 -0.51 4.01 3.82 2dwvA5 PRO 8 HA 0.00 0.13 0.53 -0.51 4.44 4.59 2dwvA5 PRO 8 HB2 0.01 0.04 0.01 -0.04 2.28 2.29 2dwvA5 PRO 8 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2dwvA5 PRO 8 HG2 0.00 0.04 0.14 -0.04 2.03 2.17 2dwvA5 PRO 8 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2dwvA5 PRO 8 HD2 -0.01 0.13 0.26 -0.04 3.68 4.01 2dwvA5 PRO 8 HD3 -0.01 0.14 0.22 -0.04 3.65 3.97 2dwvA5 LEU 9 H -0.01 0.25 0.05 -0.55 8.37 8.11 2dwvA5 LEU 9 HA 0.02 0.08 0.61 -0.75 4.35 4.31 2dwvA5 LEU 9 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 2dwvA5 LEU 9 HB3 0.06 0.07 0.06 -0.04 1.64 1.78 2dwvA5 LEU 9 HG 0.03 -0.06 -0.48 -0.04 1.64 1.09 2dwvA5 LEU 9 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 2dwvA5 LEU 9 HD23 0.08 0.04 0.15 -0.04 0.89 1.11 2dwvA5 GLU 10 H -0.02 0.13 0.18 -0.55 8.60 8.34 2dwvA5 GLU 10 HA -0.14 0.19 0.81 -0.75 4.29 4.39 2dwvA5 GLU 10 HB2 -0.30 0.04 -0.03 -0.04 2.09 1.76 2dwvA5 GLU 10 HB3 -0.56 -0.11 0.06 -0.04 1.99 1.34 2dwvA5 GLU 10 HG2 -0.15 0.04 -0.05 -0.04 2.34 2.14 2dwvA5 GLU 10 HG3 -0.14 0.03 0.02 -0.04 2.34 2.21 2dwvA5 ARG 11 H -0.28 0.10 0.10 -0.55 8.46 7.83 2dwvA5 ARG 11 HA 0.02 0.18 0.67 -0.75 4.34 4.46 2dwvA5 ARG 11 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 2dwvA5 ARG 11 HB3 0.02 0.06 -0.20 -0.04 1.80 1.64 2dwvA5 ARG 11 HG2 -0.07 -0.08 -0.05 -0.04 1.67 1.43 2dwvA5 ARG 11 HG3 -0.03 0.01 -0.11 -0.04 1.67 1.50 2dwvA5 ARG 11 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2dwvA5 ARG 11 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 2dwvA5 GLU 12 H -0.58 -0.02 0.02 -0.55 8.60 7.47 2dwvA5 GLU 12 HA -0.04 0.14 0.57 -0.75 4.29 4.21 2dwvA5 GLU 12 HB2 -0.14 0.07 0.01 -0.04 2.09 1.98 2dwvA5 GLU 12 HB3 -0.04 -0.02 0.15 -0.04 1.99 2.03 2dwvA5 GLU 12 HG2 -0.08 0.06 -0.01 -0.04 2.34 2.27 2dwvA5 GLU 12 HG3 -0.19 -0.21 0.05 -0.04 2.34 1.94 2dwvA5 GLY 13 H 0.02 0.07 0.11 -0.55 8.43 8.09 2dwvA5 GLY 13 HA2 0.07 0.02 0.45 -0.51 4.01 4.03 2dwvA5 GLY 13 HA3 0.04 0.03 0.33 -0.51 4.01 3.89 2dwvA5 LEU 14 H 0.05 0.04 0.14 -0.55 8.37 8.06 2dwvA5 LEU 14 HA -0.16 0.07 0.35 -0.75 4.35 3.85 2dwvA5 LEU 14 HB2 0.04 -0.06 -0.01 -0.04 1.64 1.57 2dwvA5 LEU 14 HB3 0.01 0.08 -0.09 -0.04 1.64 1.60 2dwvA5 LEU 14 HG -0.08 0.04 -0.02 -0.04 1.64 1.54 2dwvA5 LEU 14 HD13 0.18 -0.03 -0.30 -0.04 0.93 0.74 2dwvA5 LEU 14 HD23 -0.93 -0.00 -0.05 -0.04 0.89 -0.13 2dwvA5 PRO 15 HA 0.02 0.12 0.41 -0.51 4.44 4.47 2dwvA5 PRO 15 HB2 0.09 0.09 -0.01 -0.04 2.28 2.41 2dwvA5 PRO 15 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 2dwvA5 PRO 15 HG2 0.05 -0.07 -0.03 -0.04 2.03 1.94 2dwvA5 PRO 15 HG3 -0.32 0.14 0.06 -0.04 2.03 1.88 2dwvA5 PRO 15 HD2 -0.34 0.01 0.17 -0.04 3.68 3.47 2dwvA5 PRO 15 HD3 -0.27 0.18 0.16 -0.04 3.65 3.68 2dwvA5 PRO 16 HA 0.06 0.07 0.44 -0.51 4.44 4.50 2dwvA5 PRO 16 HB2 0.03 0.02 0.04 -0.04 2.28 2.34 2dwvA5 PRO 16 HB3 0.03 0.03 0.12 -0.04 2.02 2.17 2dwvA5 PRO 16 HG2 0.05 0.02 0.15 -0.04 2.03 2.22 2dwvA5 PRO 16 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 2dwvA5 PRO 16 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 2dwvA5 PRO 16 HD3 0.04 0.16 0.21 -0.04 3.65 4.01 2dwvA5 GLY 17 H 0.07 0.21 0.25 -0.55 8.43 8.41 2dwvA5 GLY 17 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2dwvA5 GLY 17 HA3 0.04 0.13 0.76 -0.51 4.01 4.43 2dwvA5 TRP 18 H 0.29 0.45 -0.04 -0.55 7.97 8.12 2dwvA5 TRP 18 HA 0.07 0.15 0.94 -0.75 4.62 5.03 2dwvA5 TRP 18 HB2 -0.05 0.15 0.04 -0.04 3.23 3.33 2dwvA5 TRP 18 HB3 -0.06 -0.01 0.05 -0.04 3.23 3.16 2dwvA5 TRP 18 HD1 -0.03 0.05 -0.19 -0.04 7.22 7.01 2dwvA5 TRP 18 HE1 -0.03 0.00 -0.07 -0.04 10.20 10.06 2dwvA5 TRP 18 HE3 -0.02 0.03 -0.08 -0.04 7.59 7.47 2dwvA5 TRP 18 HZ2 -0.03 0.00 -0.08 -0.04 7.44 7.29 2dwvA5 TRP 18 HZ3 0.03 0.02 -0.39 -0.04 7.13 6.76 2dwvA5 TRP 18 HH2 -0.02 0.01 -0.16 -0.04 7.19 6.97 2dwvA5 GLU 19 H 0.32 0.40 0.35 -0.55 8.60 9.13 2dwvA5 GLU 19 HA 0.16 0.16 0.83 -0.75 4.29 4.69 2dwvA5 GLU 19 HB2 0.18 0.04 -0.25 -0.04 2.09 2.01 2dwvA5 GLU 19 HB3 0.09 -0.05 -0.01 -0.04 1.99 1.98 2dwvA5 GLU 19 HG2 0.09 -0.02 -0.05 -0.04 2.34 2.32 2dwvA5 GLU 19 HG3 0.05 0.06 -0.16 -0.04 2.34 2.25 2dwvA5 ARG 20 H 0.11 0.23 0.17 -0.55 8.46 8.41 2dwvA5 ARG 20 HA 0.16 0.15 0.87 -0.75 4.34 4.77 2dwvA5 ARG 20 HB2 0.25 0.00 -0.01 -0.04 1.90 2.10 2dwvA5 ARG 20 HB3 0.11 -0.02 0.14 -0.04 1.80 1.98 2dwvA5 ARG 20 HG2 0.02 0.02 -0.26 -0.04 1.67 1.42 2dwvA5 ARG 20 HG3 0.11 0.02 -0.05 -0.04 1.67 1.71 2dwvA5 ARG 20 HD2 0.26 0.03 -0.06 -0.04 3.22 3.41 2dwvA5 ARG 20 HD3 0.11 -0.04 -0.04 -0.04 3.22 3.21 2dwvA5 VAL 21 H -0.24 0.45 0.28 -0.55 8.24 8.18 2dwvA5 VAL 21 HA -0.11 0.13 0.85 -0.75 4.13 4.25 2dwvA5 VAL 21 HB -0.87 0.16 0.16 -0.04 2.12 1.52 2dwvA5 VAL 21 HG13 -0.22 -0.02 -0.13 -0.04 0.97 0.56 2dwvA5 VAL 21 HG23 -0.16 -0.02 -0.14 -0.04 0.95 0.58 2dwvA5 GLU 22 H -0.06 0.21 0.14 -0.55 8.60 8.36 2dwvA5 GLU 22 HA -0.03 0.32 0.99 -0.75 4.29 4.81 2dwvA5 GLU 22 HB2 0.00 0.04 0.05 -0.04 2.09 2.14 2dwvA5 GLU 22 HB3 -0.01 0.02 -0.09 -0.04 1.99 1.87 2dwvA5 GLU 22 HG2 -0.01 -0.03 0.12 -0.04 2.34 2.38 2dwvA5 GLU 22 HG3 0.01 -0.01 0.12 -0.04 2.34 2.41 2dwvA5 SER 23 H 0.06 0.83 0.36 -0.55 8.46 9.17 2dwvA5 SER 23 HA 0.06 0.19 0.86 -0.75 4.49 4.84 2dwvA5 SER 23 HB2 0.31 -0.22 0.01 -0.04 3.95 4.00 2dwvA5 SER 23 HB3 0.19 -0.07 0.15 -0.04 3.93 4.16 2dwvA5 SER 24 H 0.01 0.11 0.20 -0.55 8.46 8.23 2dwvA5 SER 24 HA -0.02 0.25 0.74 -0.75 4.49 4.70 2dwvA5 SER 24 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.90 2dwvA5 SER 24 HB3 -0.04 0.06 0.06 -0.04 3.93 3.98 2dwvA5 GLU 25 H -0.19 -0.02 0.09 -0.55 8.60 7.94 2dwvA5 GLU 25 HA -0.32 0.20 0.56 -0.75 4.29 3.98 2dwvA5 GLU 25 HB2 -0.38 -0.05 0.09 -0.04 2.09 1.72 2dwvA5 GLU 25 HB3 -1.69 0.01 -0.04 -0.04 1.99 0.23 2dwvA5 GLU 25 HG2 -0.34 0.00 0.02 -0.04 2.34 1.97 2dwvA5 GLU 25 HG3 -0.53 0.05 0.10 -0.04 2.34 1.91 2dwvA5 PHE 26 H -0.13 -0.13 -0.42 -0.55 8.34 7.11 2dwvA5 PHE 26 HA 0.05 0.23 0.73 -0.75 4.62 4.88 2dwvA5 PHE 26 HB2 0.22 -0.10 -0.08 -0.04 3.15 3.15 2dwvA5 PHE 26 HB3 0.13 0.06 -0.08 -0.04 3.06 3.13 2dwvA5 PHE 26 HD2 0.09 0.00 -0.08 -0.04 7.28 7.25 2dwvA5 PHE 26 HE2 0.03 0.01 -0.06 -0.04 7.38 7.31 2dwvA5 PHE 26 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 2dwvA5 GLY 27 H 0.29 -0.02 -0.11 -0.55 8.43 8.04 2dwvA5 GLY 27 HA2 0.08 0.21 0.34 -0.51 4.01 4.12 2dwvA5 GLY 27 HA3 0.11 0.18 0.80 -0.51 4.01 4.60 2dwvA5 THR 28 H 0.12 0.26 0.05 -0.55 8.28 8.16 2dwvA5 THR 28 HA -0.09 0.37 1.05 -0.75 4.39 4.97 2dwvA5 THR 28 HB -0.03 -0.01 0.16 -0.04 4.32 4.40 2dwvA5 THR 28 HG23 -0.14 0.02 -0.03 -0.04 1.22 1.02 2dwvA5 TYR 29 H -0.39 0.35 0.21 -0.55 8.29 7.92 2dwvA5 TYR 29 HA -0.32 0.19 0.76 -0.75 4.56 4.44 2dwvA5 TYR 29 HB2 -0.40 0.09 0.03 -0.04 3.06 2.74 2dwvA5 TYR 29 HB3 -0.08 -0.01 -0.14 -0.04 2.98 2.72 2dwvA5 TYR 29 HD2 -0.05 0.02 -0.30 -0.04 7.15 6.77 2dwvA5 TYR 29 HE2 -0.06 -0.03 -0.15 -0.04 6.85 6.57 2dwvA5 TYR 30 H 0.01 0.71 0.39 -0.55 8.29 8.84 2dwvA5 TYR 30 HA 0.06 0.24 0.99 -0.75 4.56 5.09 2dwvA5 TYR 30 HB2 0.26 -0.03 0.02 -0.04 3.06 3.28 2dwvA5 TYR 30 HB3 0.34 0.03 0.05 -0.04 2.98 3.35 2dwvA5 TYR 30 HD2 0.04 0.03 -0.18 -0.04 7.15 7.00 2dwvA5 TYR 30 HE2 0.07 -0.00 -0.30 -0.04 6.85 6.57 2dwvA5 VAL 31 H 0.22 0.46 0.36 -0.55 8.24 8.72 2dwvA5 VAL 31 HA -0.07 0.28 1.07 -0.75 4.13 4.65 2dwvA5 VAL 31 HB -0.14 -0.04 0.07 -0.04 2.12 1.97 2dwvA5 VAL 31 HG13 -0.41 0.03 -0.14 -0.04 0.97 0.41 2dwvA5 VAL 31 HG23 0.08 -0.00 -0.20 -0.04 0.95 0.78 2dwvA5 ASP 32 H -0.51 0.64 0.25 -0.55 8.40 8.24 2dwvA5 ASP 32 HA -1.72 0.14 0.84 -0.75 4.63 3.14 2dwvA5 ASP 32 HB2 -1.39 0.11 -0.00 -0.04 2.71 1.38 2dwvA5 ASP 32 HB3 -0.50 -0.10 0.18 -0.04 2.70 2.24 2dwvA5 HIS 33 H -0.41 0.44 0.22 -0.55 8.41 8.11 2dwvA5 HIS 33 HA -0.19 0.10 0.58 -0.75 4.63 4.36 2dwvA5 HIS 33 HB2 -0.20 0.26 0.23 -0.04 3.26 3.52 2dwvA5 HIS 33 HB3 -0.12 0.01 0.11 -0.04 3.20 3.14 2dwvA5 HIS 33 HD2 -0.13 0.18 -0.05 -0.04 6.97 6.93 2dwvA5 HIS 33 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.61 2dwvA5 THR 34 H -0.24 0.07 -0.13 -0.55 8.28 7.43 2dwvA5 THR 34 HA -0.05 0.13 0.40 -0.75 4.39 4.11 2dwvA5 THR 34 HB -0.08 -0.05 0.02 -0.04 4.32 4.17 2dwvA5 THR 34 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2dwvA5 ASN 35 H -0.17 -0.03 -0.29 -0.55 8.53 7.49 2dwvA5 ASN 35 HA -0.05 0.22 0.75 -0.75 4.76 4.92 2dwvA5 ASN 35 HB2 -0.09 -0.07 -0.08 -0.04 2.88 2.61 2dwvA5 ASN 35 HB3 -0.04 0.04 0.01 -0.04 2.79 2.75 2dwvA5 ASN 35 HD21 -0.04 -0.10 -0.14 -0.04 7.03 6.71 2dwvA5 ASN 35 HD22 0.01 0.03 -0.14 -0.04 7.74 7.60 2dwvA5 LYS 36 H -0.17 0.08 -0.04 -0.55 8.42 7.73 2dwvA5 LYS 36 HA -0.20 0.07 0.42 -0.75 4.32 3.85 2dwvA5 LYS 36 HB2 -0.07 0.13 -0.01 -0.04 1.87 1.88 2dwvA5 LYS 36 HB3 -0.09 -0.05 0.13 -0.04 1.79 1.74 2dwvA5 LYS 36 HG2 -0.08 0.07 -0.02 -0.04 1.46 1.39 2dwvA5 LYS 36 HG3 -0.05 0.03 -0.22 -0.04 1.46 1.18 2dwvA5 LYS 36 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 2dwvA5 LYS 36 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 2dwvA5 LYS 36 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 2dwvA5 LYS 36 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2dwvA5 ARG 37 H -0.23 0.20 0.20 -0.55 8.46 8.07 2dwvA5 ARG 37 HA -0.10 0.22 0.77 -0.75 4.34 4.48 2dwvA5 ARG 37 HB2 -0.08 -0.09 -0.02 -0.04 1.90 1.67 2dwvA5 ARG 37 HB3 -0.04 0.03 0.10 -0.04 1.80 1.86 2dwvA5 ARG 37 HG2 -0.08 -0.03 -0.64 -0.04 1.67 0.87 2dwvA5 ARG 37 HG3 -0.03 -0.03 -0.11 -0.04 1.67 1.46 2dwvA5 ARG 37 HD2 -0.06 0.04 0.06 -0.04 3.22 3.22 2dwvA5 ARG 37 HD3 -0.04 0.13 -0.10 -0.04 3.22 3.17 2dwvA5 ALA 38 H -0.07 0.28 0.22 -0.55 8.40 8.28 2dwvA5 ALA 38 HA 0.02 0.29 0.98 -0.75 4.34 4.87 2dwvA5 ALA 38 HB3 -0.16 -0.00 -0.03 -0.04 1.41 1.18 2dwvA5 GLN 39 H 0.10 0.73 0.38 -0.55 8.47 9.14 2dwvA5 GLN 39 HA -0.18 0.11 0.70 -0.75 4.36 4.23 2dwvA5 GLN 39 HB2 0.12 -0.08 0.14 -0.04 2.15 2.30 2dwvA5 GLN 39 HB3 0.12 0.10 -0.17 -0.04 2.02 2.02 2dwvA5 GLN 39 HG2 0.46 -0.01 -0.13 -0.04 2.40 2.68 2dwvA5 GLN 39 HG3 0.29 0.07 -0.13 -0.04 2.39 2.58 2dwvA5 GLN 39 HE21 -0.16 0.50 -0.23 -0.04 6.97 7.04 2dwvA5 GLN 39 HE22 -0.10 -0.06 -0.18 -0.04 7.69 7.31 2dwvA5 TYR 40 H 0.14 0.18 0.17 -0.55 8.29 8.22 2dwvA5 TYR 40 HA 0.07 0.17 0.85 -0.75 4.56 4.90 2dwvA5 TYR 40 HB2 0.08 0.01 0.09 -0.04 3.06 3.20 2dwvA5 TYR 40 HB3 0.06 0.06 0.22 -0.04 2.98 3.28 2dwvA5 TYR 40 HD2 0.05 0.09 0.03 -0.04 7.15 7.28 2dwvA5 TYR 40 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.73 2dwvA5 ARG 41 H 0.28 0.11 -0.08 -0.55 8.46 8.22 2dwvA5 ARG 41 HA 0.26 0.16 0.86 -0.75 4.34 4.86 2dwvA5 ARG 41 HB2 0.07 0.08 0.11 -0.04 1.90 2.12 2dwvA5 ARG 41 HB3 0.13 0.03 0.02 -0.04 1.80 1.94 2dwvA5 ARG 41 HG2 0.08 -0.03 -0.06 -0.04 1.67 1.62 2dwvA5 ARG 41 HG3 0.05 0.09 -0.02 -0.04 1.67 1.76 2dwvA5 ARG 41 HD2 0.12 0.08 -0.01 -0.04 3.22 3.36 2dwvA5 ARG 41 HD3 0.18 -0.27 0.00 -0.04 3.22 3.09 2dwvA5 HIS 42 H 0.10 0.06 0.17 -0.55 8.41 8.19 2dwvA5 HIS 42 HA -0.78 0.11 0.29 -0.75 4.63 3.49 2dwvA5 HIS 42 HB2 -0.15 -0.04 0.16 -0.04 3.26 3.18 2dwvA5 HIS 42 HB3 -0.22 -0.01 -0.10 -0.04 3.20 2.83 2dwvA5 HIS 42 HD2 -0.28 0.09 -0.16 -0.04 6.97 6.57 2dwvA5 HIS 42 HE1 -0.17 0.10 -0.42 -0.04 7.75 7.22 2dwvA5 PRO 43 HA -0.60 0.10 0.44 -0.51 4.44 3.87 2dwvA5 PRO 43 HB2 -1.66 0.01 0.06 -0.04 2.28 0.65 2dwvA5 PRO 43 HB3 -3.04 0.01 0.04 -0.04 2.02 -1.01 2dwvA5 PRO 43 HG2 -1.15 0.03 0.14 -0.04 2.03 1.00 2dwvA5 PRO 43 HG3 -1.98 0.00 0.05 -0.04 2.03 0.06 2dwvA5 PRO 43 HD2 -1.62 0.06 0.09 -0.04 3.68 2.17 2dwvA5 PRO 43 HD3 -1.33 0.16 0.14 -0.04 3.65 2.58 2dwvA5 SER 44 H -0.19 0.43 0.21 -0.55 8.46 8.36 2dwvA5 SER 44 HA -0.12 0.11 0.66 -0.75 4.49 4.39 2dwvA5 SER 44 HB2 -0.06 0.03 -0.10 -0.04 3.95 3.78 2dwvA5 SER 44 HB3 -0.05 -0.02 -0.06 -0.04 3.93 3.75 2dwvA5 GLY 45 H -0.04 0.24 0.09 -0.55 8.43 8.16 2dwvA5 GLY 45 HA2 -0.02 0.02 0.25 -0.51 4.01 3.76 2dwvA5 GLY 45 HA3 -0.01 0.15 0.48 -0.51 4.01 4.12 2dwvA5 PRO 46 HA 0.00 0.03 0.38 -0.51 4.44 4.34 2dwvA5 PRO 46 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 2dwvA5 PRO 46 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2dwvA5 PRO 46 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2dwvA5 PRO 46 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2dwvA5 PRO 46 HD2 0.00 0.13 0.19 -0.04 3.68 3.97 2dwvA5 PRO 46 HD3 -0.00 0.12 0.12 -0.04 3.65 3.85 2dwvA5 SER 47 H 0.01 0.19 0.09 -0.55 8.46 8.21 2dwvA5 SER 47 HA 0.03 0.08 0.76 -0.75 4.49 4.60 2dwvA5 SER 47 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 2dwvA5 SER 47 HB3 0.04 -0.03 -0.02 -0.04 3.93 3.87 2dwvA5 SER 48 H 0.02 0.15 -0.01 -0.55 8.46 8.07 2dwvA5 SER 48 HA 0.01 0.10 0.55 -0.75 4.49 4.39 2dwvA5 SER 48 HB2 0.01 -0.00 0.05 -0.04 3.95 3.96 2dwvA5 SER 48 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 2dwvA5 GLY 49 H 0.02 0.08 -0.05 -0.55 8.43 7.94 2dwvA5 GLY 49 HA2 0.02 0.09 0.09 -0.51 4.01 3.69 2dwvA5 GLY 49 HA3 0.01 0.18 0.31 -0.51 4.01 4.00