============================================================================= 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 -9.305 -2.348 4.618 -99.200 -91.000 TRP6 18 1.020 -8.431 -2.899 2.451 -99.200 -91.000 PHE 26 1.000 3.034 2.693 -8.946 -99.200 -91.000 TYR 29 0.840 -1.479 1.969 -4.301 -99.200 -91.000 TYR 30 0.840 -9.512 1.844 -2.596 -99.200 -91.000 HIS 33 0.900 -1.351 -0.828 6.938 -99.200 -91.000 TYR 40 0.840 -4.451 -1.605 -9.175 -99.200 -91.000 HIS 42 0.900 -14.687 1.736 -0.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA3 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.64 2dwvA3 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2dwvA3 SER 2 H 0.00 0.16 0.15 -0.55 8.46 8.23 2dwvA3 SER 2 HA 0.00 0.18 0.80 -0.75 4.49 4.72 2dwvA3 SER 2 HB2 0.01 0.03 0.04 -0.04 3.95 3.98 2dwvA3 SER 2 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 2dwvA3 SER 3 H 0.01 0.30 0.20 -0.55 8.46 8.41 2dwvA3 SER 3 HA 0.00 0.08 0.78 -0.75 4.49 4.60 2dwvA3 SER 3 HB2 0.00 0.06 -0.00 -0.04 3.95 3.97 2dwvA3 SER 3 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 2dwvA3 GLY 4 H 0.00 0.01 0.18 -0.55 8.43 8.07 2dwvA3 GLY 4 HA2 0.01 0.21 0.85 -0.51 4.01 4.56 2dwvA3 GLY 4 HA3 0.00 -0.01 0.27 -0.51 4.01 3.77 2dwvA3 SER 5 H 0.00 -0.12 0.11 -0.55 8.46 7.91 2dwvA3 SER 5 HA 0.00 0.12 0.57 -0.75 4.49 4.43 2dwvA3 SER 5 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 2dwvA3 SER 5 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 2dwvA3 SER 6 H 0.00 0.06 0.10 -0.55 8.46 8.08 2dwvA3 SER 6 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 2dwvA3 SER 6 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 2dwvA3 SER 6 HB3 0.00 0.08 0.02 -0.04 3.93 3.99 2dwvA3 GLY 7 H 0.00 0.04 0.13 -0.55 8.43 8.06 2dwvA3 GLY 7 HA2 0.00 0.13 0.69 -0.51 4.01 4.32 2dwvA3 GLY 7 HA3 0.01 0.06 0.31 -0.51 4.01 3.87 2dwvA3 PRO 8 HA 0.00 0.06 0.34 -0.51 4.44 4.33 2dwvA3 PRO 8 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 2dwvA3 PRO 8 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2dwvA3 PRO 8 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2dwvA3 PRO 8 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2dwvA3 PRO 8 HD2 0.00 0.14 0.22 -0.04 3.68 4.00 2dwvA3 PRO 8 HD3 0.00 0.13 0.18 -0.04 3.65 3.92 2dwvA3 LEU 9 H 0.01 0.24 -0.10 -0.55 8.37 7.97 2dwvA3 LEU 9 HA 0.01 0.09 0.42 -0.75 4.35 4.11 2dwvA3 LEU 9 HB2 0.01 -0.15 0.17 -0.04 1.64 1.62 2dwvA3 LEU 9 HB3 0.00 0.12 -0.01 -0.04 1.64 1.71 2dwvA3 LEU 9 HG 0.01 -0.00 -0.09 -0.04 1.64 1.51 2dwvA3 LEU 9 HD13 0.01 0.03 -0.03 -0.04 0.93 0.89 2dwvA3 LEU 9 HD23 0.00 0.00 -0.15 -0.04 0.89 0.71 2dwvA3 GLU 10 H 0.01 0.08 0.10 -0.55 8.60 8.25 2dwvA3 GLU 10 HA 0.01 0.05 0.35 -0.75 4.29 3.94 2dwvA3 GLU 10 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 2dwvA3 GLU 10 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2dwvA3 GLU 10 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2dwvA3 GLU 10 HG3 0.01 -0.02 0.09 -0.04 2.34 2.37 2dwvA3 ARG 11 H 0.01 0.13 0.01 -0.55 8.46 8.06 2dwvA3 ARG 11 HA 0.02 0.19 0.82 -0.75 4.34 4.61 2dwvA3 ARG 11 HB2 0.01 -0.04 0.18 -0.04 1.90 2.02 2dwvA3 ARG 11 HB3 0.01 0.01 0.15 -0.04 1.80 1.94 2dwvA3 ARG 11 HG2 0.01 0.07 -0.08 -0.04 1.67 1.63 2dwvA3 ARG 11 HG3 0.01 0.02 -0.32 -0.04 1.67 1.34 2dwvA3 ARG 11 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2dwvA3 ARG 11 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 2dwvA3 GLU 12 H 0.02 0.33 -0.02 -0.55 8.60 8.38 2dwvA3 GLU 12 HA 0.04 0.14 0.71 -0.75 4.29 4.43 2dwvA3 GLU 12 HB2 0.03 0.00 -0.07 -0.04 2.09 2.01 2dwvA3 GLU 12 HB3 0.03 0.03 0.09 -0.04 1.99 2.10 2dwvA3 GLU 12 HG2 0.03 0.15 -0.02 -0.04 2.34 2.45 2dwvA3 GLU 12 HG3 0.02 -0.22 -0.43 -0.04 2.34 1.67 2dwvA3 GLY 13 H 0.05 -0.01 0.20 -0.55 8.43 8.12 2dwvA3 GLY 13 HA2 0.06 0.16 0.67 -0.51 4.01 4.38 2dwvA3 GLY 13 HA3 0.09 0.03 0.24 -0.51 4.01 3.85 2dwvA3 LEU 14 H 0.05 -0.08 0.20 -0.55 8.37 8.00 2dwvA3 LEU 14 HA -0.09 0.21 0.79 -0.75 4.35 4.52 2dwvA3 LEU 14 HB2 0.07 -0.06 0.02 -0.04 1.64 1.63 2dwvA3 LEU 14 HB3 0.06 0.10 -0.01 -0.04 1.64 1.75 2dwvA3 LEU 14 HG 0.04 -0.07 -0.30 -0.04 1.64 1.26 2dwvA3 LEU 14 HD13 0.20 -0.01 -0.20 -0.04 0.93 0.88 2dwvA3 LEU 14 HD23 -0.60 0.02 -0.01 -0.04 0.89 0.26 2dwvA3 PRO 15 HA 0.04 0.10 0.47 -0.51 4.44 4.54 2dwvA3 PRO 15 HB2 0.13 0.11 0.04 -0.04 2.28 2.52 2dwvA3 PRO 15 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2dwvA3 PRO 15 HG2 0.13 -0.04 0.02 -0.04 2.03 2.10 2dwvA3 PRO 15 HG3 -0.21 0.14 0.08 -0.04 2.03 1.99 2dwvA3 PRO 15 HD2 -0.22 0.02 0.21 -0.04 3.68 3.65 2dwvA3 PRO 15 HD3 -0.20 0.20 0.19 -0.04 3.65 3.80 2dwvA3 PRO 16 HA 0.07 0.07 0.47 -0.51 4.44 4.55 2dwvA3 PRO 16 HB2 0.04 0.03 0.03 -0.04 2.28 2.34 2dwvA3 PRO 16 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 2dwvA3 PRO 16 HG2 0.06 0.03 0.12 -0.04 2.03 2.19 2dwvA3 PRO 16 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 2dwvA3 PRO 16 HD2 0.07 0.09 0.24 -0.04 3.68 4.04 2dwvA3 PRO 16 HD3 0.05 0.15 0.21 -0.04 3.65 4.02 2dwvA3 GLY 17 H 0.06 0.16 0.21 -0.55 8.43 8.32 2dwvA3 GLY 17 HA2 -0.01 0.00 0.38 -0.51 4.01 3.87 2dwvA3 GLY 17 HA3 0.02 0.08 0.56 -0.51 4.01 4.16 2dwvA3 TRP 18 H 0.28 0.36 -0.31 -0.55 7.97 7.75 2dwvA3 TRP 18 HA 0.07 0.10 0.93 -0.75 4.62 4.96 2dwvA3 TRP 18 HB2 -0.01 0.17 0.05 -0.04 3.23 3.39 2dwvA3 TRP 18 HB3 -0.00 -0.01 0.03 -0.04 3.23 3.20 2dwvA3 TRP 18 HD1 -0.01 0.08 -0.09 -0.04 7.22 7.16 2dwvA3 TRP 18 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.12 2dwvA3 TRP 18 HE3 0.04 0.08 0.07 -0.04 7.59 7.74 2dwvA3 TRP 18 HZ2 -0.03 -0.02 -0.04 -0.04 7.44 7.30 2dwvA3 TRP 18 HZ3 0.06 -0.02 -0.44 -0.04 7.13 6.68 2dwvA3 TRP 18 HH2 -0.02 -0.00 -0.17 -0.04 7.19 6.96 2dwvA3 GLU 19 H 0.41 0.45 0.35 -0.55 8.60 9.27 2dwvA3 GLU 19 HA 0.17 0.14 0.76 -0.75 4.29 4.60 2dwvA3 GLU 19 HB2 0.15 0.07 -0.26 -0.04 2.09 2.01 2dwvA3 GLU 19 HB3 0.08 -0.05 0.00 -0.04 1.99 1.98 2dwvA3 GLU 19 HG2 0.07 -0.02 -0.04 -0.04 2.34 2.31 2dwvA3 GLU 19 HG3 0.02 0.05 -0.13 -0.04 2.34 2.24 2dwvA3 ARG 20 H 0.07 0.29 0.24 -0.55 8.46 8.51 2dwvA3 ARG 20 HA -0.13 0.20 1.02 -0.75 4.34 4.68 2dwvA3 ARG 20 HB2 0.14 -0.01 -0.04 -0.04 1.90 1.94 2dwvA3 ARG 20 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 2dwvA3 ARG 20 HG2 -0.27 0.01 -0.20 -0.04 1.67 1.17 2dwvA3 ARG 20 HG3 -0.83 0.08 -0.01 -0.04 1.67 0.87 2dwvA3 ARG 20 HD2 -0.11 0.01 -0.09 -0.04 3.22 2.99 2dwvA3 ARG 20 HD3 0.11 -0.02 -0.09 -0.04 3.22 3.19 2dwvA3 VAL 21 H -0.46 0.83 0.36 -0.55 8.24 8.42 2dwvA3 VAL 21 HA -0.24 0.16 0.91 -0.75 4.13 4.21 2dwvA3 VAL 21 HB -1.66 -0.05 -0.05 -0.04 2.12 0.32 2dwvA3 VAL 21 HG13 -0.29 -0.01 -0.18 -0.04 0.97 0.45 2dwvA3 VAL 21 HG23 -0.17 0.01 -0.27 -0.04 0.95 0.47 2dwvA3 GLU 22 H -0.15 0.24 0.16 -0.55 8.60 8.29 2dwvA3 GLU 22 HA -0.11 0.30 1.04 -0.75 4.29 4.77 2dwvA3 GLU 22 HB2 -0.04 0.08 0.09 -0.04 2.09 2.18 2dwvA3 GLU 22 HB3 -0.08 0.00 -0.02 -0.04 1.99 1.85 2dwvA3 GLU 22 HG2 -0.06 -0.06 0.15 -0.04 2.34 2.33 2dwvA3 GLU 22 HG3 -0.03 -0.00 0.04 -0.04 2.34 2.31 2dwvA3 SER 23 H 0.03 0.68 0.25 -0.55 8.46 8.88 2dwvA3 SER 23 HA 0.06 0.20 0.84 -0.75 4.49 4.84 2dwvA3 SER 23 HB2 0.28 -0.16 0.13 -0.04 3.95 4.16 2dwvA3 SER 23 HB3 0.20 0.13 -0.16 -0.04 3.93 4.05 2dwvA3 SER 24 H 0.07 0.12 0.20 -0.55 8.46 8.30 2dwvA3 SER 24 HA 0.02 0.22 0.66 -0.75 4.49 4.63 2dwvA3 SER 24 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 2dwvA3 SER 24 HB3 -0.00 0.07 0.07 -0.04 3.93 4.02 2dwvA3 GLU 25 H -0.01 -0.06 0.09 -0.55 8.60 8.08 2dwvA3 GLU 25 HA -0.18 0.24 0.66 -0.75 4.29 4.25 2dwvA3 GLU 25 HB2 -0.21 -0.01 0.05 -0.04 2.09 1.87 2dwvA3 GLU 25 HB3 -0.74 -0.03 0.04 -0.04 1.99 1.21 2dwvA3 GLU 25 HG2 -0.87 0.02 -0.07 -0.04 2.34 1.38 2dwvA3 GLU 25 HG3 -0.31 0.05 0.08 -0.04 2.34 2.12 2dwvA3 PHE 26 H 0.14 -0.15 -0.11 -0.55 8.34 7.67 2dwvA3 PHE 26 HA 0.11 0.26 0.78 -0.75 4.62 5.01 2dwvA3 PHE 26 HB2 0.30 -0.04 -0.11 -0.04 3.15 3.26 2dwvA3 PHE 26 HB3 0.22 0.06 -0.05 -0.04 3.06 3.25 2dwvA3 PHE 26 HD2 0.11 -0.02 -0.06 -0.04 7.28 7.27 2dwvA3 PHE 26 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 2dwvA3 PHE 26 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 2dwvA3 GLY 27 H 0.21 -0.08 -0.20 -0.55 8.43 7.81 2dwvA3 GLY 27 HA2 0.08 0.14 0.30 -0.51 4.01 4.02 2dwvA3 GLY 27 HA3 0.13 0.19 0.77 -0.51 4.01 4.59 2dwvA3 THR 28 H 0.20 0.32 0.05 -0.55 8.28 8.30 2dwvA3 THR 28 HA -0.10 0.28 0.90 -0.75 4.39 4.71 2dwvA3 THR 28 HB 0.02 -0.01 0.09 -0.04 4.32 4.37 2dwvA3 THR 28 HG23 -0.18 0.00 -0.03 -0.04 1.22 0.97 2dwvA3 TYR 29 H -0.45 0.54 0.30 -0.55 8.29 8.13 2dwvA3 TYR 29 HA -0.05 0.18 0.83 -0.75 4.56 4.77 2dwvA3 TYR 29 HB2 -0.33 0.08 0.11 -0.04 3.06 2.88 2dwvA3 TYR 29 HB3 -0.12 0.02 -0.23 -0.04 2.98 2.61 2dwvA3 TYR 29 HD2 -0.05 0.02 -0.36 -0.04 7.15 6.73 2dwvA3 TYR 29 HE2 -0.14 -0.04 -0.20 -0.04 6.85 6.44 2dwvA3 TYR 30 H 0.34 0.65 0.42 -0.55 8.29 9.15 2dwvA3 TYR 30 HA 0.14 0.12 1.12 -0.75 4.56 5.19 2dwvA3 TYR 30 HB2 0.27 -0.00 0.04 -0.04 3.06 3.33 2dwvA3 TYR 30 HB3 0.40 0.09 0.11 -0.04 2.98 3.54 2dwvA3 TYR 30 HD2 0.06 0.03 -0.14 -0.04 7.15 7.06 2dwvA3 TYR 30 HE2 0.07 0.01 -0.24 -0.04 6.85 6.65 2dwvA3 VAL 31 H 0.29 0.62 0.26 -0.55 8.24 8.86 2dwvA3 VAL 31 HA -0.06 0.26 1.05 -0.75 4.13 4.63 2dwvA3 VAL 31 HB -0.13 -0.05 0.01 -0.04 2.12 1.91 2dwvA3 VAL 31 HG13 -0.40 0.03 -0.15 -0.04 0.97 0.41 2dwvA3 VAL 31 HG23 0.10 -0.01 -0.24 -0.04 0.95 0.75 2dwvA3 ASP 32 H -0.45 0.65 0.27 -0.55 8.40 8.33 2dwvA3 ASP 32 HA -2.03 0.13 0.85 -0.75 4.63 2.82 2dwvA3 ASP 32 HB2 -0.71 0.10 0.03 -0.04 2.71 2.08 2dwvA3 ASP 32 HB3 -0.38 -0.11 0.18 -0.04 2.70 2.35 2dwvA3 HIS 33 H -0.57 0.33 0.20 -0.55 8.41 7.83 2dwvA3 HIS 33 HA -0.21 0.15 0.72 -0.75 4.63 4.53 2dwvA3 HIS 33 HB2 -0.25 0.29 0.21 -0.04 3.26 3.48 2dwvA3 HIS 33 HB3 -0.15 0.01 0.04 -0.04 3.20 3.06 2dwvA3 HIS 33 HD2 -0.14 0.15 -0.07 -0.04 6.97 6.86 2dwvA3 HIS 33 HE1 -0.06 -0.01 -0.03 -0.04 7.75 7.61 2dwvA3 THR 34 H -0.25 0.03 -0.00 -0.55 8.28 7.52 2dwvA3 THR 34 HA -0.05 0.18 0.54 -0.75 4.39 4.31 2dwvA3 THR 34 HB -0.08 -0.07 0.11 -0.04 4.32 4.24 2dwvA3 THR 34 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 2dwvA3 ASN 35 H -0.16 -0.10 -0.24 -0.55 8.53 7.48 2dwvA3 ASN 35 HA -0.05 0.22 0.65 -0.75 4.76 4.83 2dwvA3 ASN 35 HB2 -0.08 -0.07 -0.04 -0.04 2.88 2.65 2dwvA3 ASN 35 HB3 -0.03 0.06 0.01 -0.04 2.79 2.79 2dwvA3 ASN 35 HD21 -0.01 -0.08 -0.05 -0.04 7.03 6.85 2dwvA3 ASN 35 HD22 0.04 0.05 -0.09 -0.04 7.74 7.71 2dwvA3 LYS 36 H -0.17 -0.06 -0.32 -0.55 8.42 7.31 2dwvA3 LYS 36 HA -0.21 0.14 0.43 -0.75 4.32 3.93 2dwvA3 LYS 36 HB2 -0.07 0.10 -0.07 -0.04 1.87 1.79 2dwvA3 LYS 36 HB3 -0.09 -0.05 0.18 -0.04 1.79 1.79 2dwvA3 LYS 36 HG2 -0.06 0.11 -0.15 -0.04 1.46 1.33 2dwvA3 LYS 36 HG3 -0.04 -0.03 -0.04 -0.04 1.46 1.31 2dwvA3 LYS 36 HD2 -0.07 -0.05 0.02 -0.04 1.69 1.56 2dwvA3 LYS 36 HD3 -0.16 0.00 0.10 -0.04 1.68 1.59 2dwvA3 LYS 36 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 2dwvA3 LYS 36 HE3 0.21 -0.06 0.02 -0.04 2.99 3.13 2dwvA3 ARG 37 H -0.21 0.20 0.14 -0.55 8.46 8.04 2dwvA3 ARG 37 HA -0.10 0.20 0.79 -0.75 4.34 4.48 2dwvA3 ARG 37 HB2 -0.05 -0.09 -0.07 -0.04 1.90 1.65 2dwvA3 ARG 37 HB3 -0.03 0.02 0.10 -0.04 1.80 1.85 2dwvA3 ARG 37 HG2 -0.05 0.18 -0.22 -0.04 1.67 1.54 2dwvA3 ARG 37 HG3 -0.06 -0.04 -0.59 -0.04 1.67 0.94 2dwvA3 ARG 37 HD2 -0.02 0.05 -0.05 -0.04 3.22 3.16 2dwvA3 ARG 37 HD3 -0.00 -0.07 -0.07 -0.04 3.22 3.04 2dwvA3 ALA 38 H -0.08 0.25 0.21 -0.55 8.40 8.24 2dwvA3 ALA 38 HA -0.04 0.29 0.98 -0.75 4.34 4.81 2dwvA3 ALA 38 HB3 -0.26 0.01 0.02 -0.04 1.41 1.14 2dwvA3 GLN 39 H 0.05 0.58 0.38 -0.55 8.47 8.93 2dwvA3 GLN 39 HA 0.00 0.10 0.60 -0.75 4.36 4.31 2dwvA3 GLN 39 HB2 0.13 -0.03 0.12 -0.04 2.15 2.32 2dwvA3 GLN 39 HB3 0.13 0.07 -0.15 -0.04 2.02 2.03 2dwvA3 GLN 39 HG2 0.37 0.01 -0.07 -0.04 2.40 2.66 2dwvA3 GLN 39 HG3 0.18 -0.00 -0.15 -0.04 2.39 2.38 2dwvA3 GLN 39 HE21 -0.25 0.46 -0.23 -0.04 6.97 6.91 2dwvA3 GLN 39 HE22 -0.18 -0.13 -0.18 -0.04 7.69 7.15 2dwvA3 TYR 40 H 0.26 0.18 0.13 -0.55 8.29 8.31 2dwvA3 TYR 40 HA 0.27 0.16 0.83 -0.75 4.56 5.07 2dwvA3 TYR 40 HB2 0.10 -0.01 0.14 -0.04 3.06 3.24 2dwvA3 TYR 40 HB3 0.13 0.07 0.25 -0.04 2.98 3.39 2dwvA3 TYR 40 HD2 0.11 0.10 0.05 -0.04 7.15 7.37 2dwvA3 TYR 40 HE2 0.08 0.02 -0.06 -0.04 6.85 6.85 2dwvA3 ARG 41 H 0.22 0.18 -0.20 -0.55 8.46 8.11 2dwvA3 ARG 41 HA 0.14 0.15 0.65 -0.75 4.34 4.52 2dwvA3 ARG 41 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 2dwvA3 ARG 41 HB3 0.08 0.06 -0.01 -0.04 1.80 1.89 2dwvA3 ARG 41 HG2 -0.01 0.08 -0.13 -0.04 1.67 1.57 2dwvA3 ARG 41 HG3 0.02 0.02 -0.03 -0.04 1.67 1.64 2dwvA3 ARG 41 HD2 0.11 0.05 -0.11 -0.04 3.22 3.23 2dwvA3 ARG 41 HD3 0.13 -0.21 -0.01 -0.04 3.22 3.08 2dwvA3 HIS 42 H -0.06 0.10 0.10 -0.55 8.41 8.00 2dwvA3 HIS 42 HA -1.00 0.10 0.29 -0.75 4.63 3.26 2dwvA3 HIS 42 HB2 -0.23 -0.03 0.11 -0.04 3.26 3.07 2dwvA3 HIS 42 HB3 -0.27 0.00 -0.09 -0.04 3.20 2.80 2dwvA3 HIS 42 HD2 -0.22 -0.04 -0.06 -0.04 6.97 6.61 2dwvA3 HIS 42 HE1 -0.09 0.31 0.07 -0.04 7.75 7.98 2dwvA3 PRO 43 HA -0.68 0.07 0.42 -0.51 4.44 3.74 2dwvA3 PRO 43 HB2 -1.66 0.02 0.10 -0.04 2.28 0.69 2dwvA3 PRO 43 HB3 -3.23 0.01 0.05 -0.04 2.02 -1.20 2dwvA3 PRO 43 HG2 -0.94 0.06 0.15 -0.04 2.03 1.27 2dwvA3 PRO 43 HG3 -1.48 0.01 0.08 -0.04 2.03 0.60 2dwvA3 PRO 43 HD2 -1.32 0.13 0.13 -0.04 3.68 2.58 2dwvA3 PRO 43 HD3 -1.34 0.12 0.16 -0.04 3.65 2.55 2dwvA3 SER 44 H -0.21 0.34 0.17 -0.55 8.46 8.20 2dwvA3 SER 44 HA -0.11 0.02 0.29 -0.75 4.49 3.94 2dwvA3 SER 44 HB2 -0.05 0.08 0.02 -0.04 3.95 3.96 2dwvA3 SER 44 HB3 -0.07 -0.02 0.09 -0.04 3.93 3.89 2dwvA3 GLY 45 H -0.06 -0.02 -0.05 -0.55 8.43 7.75 2dwvA3 GLY 45 HA2 0.03 -0.04 0.26 -0.51 4.01 3.75 2dwvA3 GLY 45 HA3 -0.02 0.19 0.75 -0.51 4.01 4.43 2dwvA3 PRO 46 HA 0.01 0.09 0.48 -0.51 4.44 4.51 2dwvA3 PRO 46 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 2dwvA3 PRO 46 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 2dwvA3 PRO 46 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 2dwvA3 PRO 46 HG3 0.03 0.02 0.06 -0.04 2.03 2.11 2dwvA3 PRO 46 HD2 0.02 0.16 0.24 -0.04 3.68 4.07 2dwvA3 PRO 46 HD3 0.05 0.07 0.17 -0.04 3.65 3.91 2dwvA3 SER 47 H 0.00 0.18 -0.15 -0.55 8.46 7.95 2dwvA3 SER 47 HA -0.00 0.14 0.66 -0.75 4.49 4.53 2dwvA3 SER 47 HB2 -0.00 0.05 0.13 -0.04 3.95 4.09 2dwvA3 SER 47 HB3 0.00 0.05 -0.04 -0.04 3.93 3.90 2dwvA3 SER 48 H -0.01 0.30 0.18 -0.55 8.46 8.39 2dwvA3 SER 48 HA -0.02 0.16 0.46 -0.75 4.49 4.34 2dwvA3 SER 48 HB2 -0.02 -0.09 0.12 -0.04 3.95 3.92 2dwvA3 SER 48 HB3 -0.02 0.15 -0.08 -0.04 3.93 3.94 2dwvA3 GLY 49 H -0.01 0.18 0.04 -0.55 8.43 8.09 2dwvA3 GLY 49 HA2 -0.01 0.05 0.16 -0.51 4.01 3.71 2dwvA3 GLY 49 HA3 -0.01 0.22 0.61 -0.51 4.01 4.32