============================================================================= 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 -9.376 -2.041 4.519 -99.200 -91.000 TRP6 18 1.020 -8.636 -2.874 2.383 -99.200 -91.000 PHE 26 1.000 2.552 2.447 -8.825 -99.200 -91.000 TYR 29 0.840 -1.338 1.778 -4.430 -99.200 -91.000 TYR 30 0.840 -9.525 1.711 -3.261 -99.200 -91.000 HIS 33 0.900 -1.510 -0.976 7.613 -99.200 -91.000 TYR 40 0.840 -4.669 -2.860 -9.218 -99.200 -91.000 HIS 42 0.900 -14.554 1.653 -0.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA11 GLY 1 HA2 0.02 -0.10 0.22 -0.51 4.01 3.64 2dwvA11 GLY 1 HA3 0.02 -0.05 0.16 -0.51 4.01 3.64 2dwvA11 SER 2 H 0.03 0.08 0.07 -0.55 8.46 8.09 2dwvA11 SER 2 HA 0.16 0.29 0.77 -0.75 4.49 4.96 2dwvA11 SER 2 HB2 0.02 -0.08 0.26 -0.04 3.95 4.12 2dwvA11 SER 2 HB3 0.12 0.08 0.17 -0.04 3.93 4.26 2dwvA11 SER 3 H 0.13 0.39 0.15 -0.55 8.46 8.58 2dwvA11 SER 3 HA 0.07 0.10 0.79 -0.75 4.49 4.70 2dwvA11 SER 3 HB2 0.03 -0.08 -0.03 -0.04 3.95 3.83 2dwvA11 SER 3 HB3 0.03 0.00 -0.11 -0.04 3.93 3.82 2dwvA11 GLY 4 H 0.07 0.13 -0.05 -0.55 8.43 8.03 2dwvA11 GLY 4 HA2 0.13 0.09 0.43 -0.51 4.01 4.15 2dwvA11 GLY 4 HA3 0.17 0.09 0.23 -0.51 4.01 3.99 2dwvA11 SER 5 H 0.02 0.14 0.02 -0.55 8.46 8.09 2dwvA11 SER 5 HA 0.02 0.14 0.70 -0.75 4.49 4.59 2dwvA11 SER 5 HB2 -0.00 -0.01 0.20 -0.04 3.95 4.09 2dwvA11 SER 5 HB3 0.01 0.03 0.10 -0.04 3.93 4.02 2dwvA11 SER 6 H 0.03 0.51 0.26 -0.55 8.46 8.71 2dwvA11 SER 6 HA 0.02 0.03 0.43 -0.75 4.49 4.22 2dwvA11 SER 6 HB2 0.05 0.21 -0.05 -0.04 3.95 4.12 2dwvA11 SER 6 HB3 0.04 -0.08 0.11 -0.04 3.93 3.95 2dwvA11 GLY 7 H 0.03 0.05 0.05 -0.55 8.43 8.01 2dwvA11 GLY 7 HA2 0.02 0.08 0.43 -0.51 4.01 4.02 2dwvA11 GLY 7 HA3 0.02 -0.02 0.23 -0.51 4.01 3.73 2dwvA11 PRO 8 HA 0.01 0.14 0.33 -0.51 4.44 4.41 2dwvA11 PRO 8 HB2 0.01 0.03 0.11 -0.04 2.28 2.38 2dwvA11 PRO 8 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2dwvA11 PRO 8 HG2 0.01 -0.03 0.16 -0.04 2.03 2.13 2dwvA11 PRO 8 HG3 0.01 0.05 0.11 -0.04 2.03 2.15 2dwvA11 PRO 8 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 2dwvA11 PRO 8 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 2dwvA11 LEU 9 H 0.01 0.16 0.05 -0.55 8.37 8.04 2dwvA11 LEU 9 HA 0.01 0.20 0.85 -0.75 4.35 4.66 2dwvA11 LEU 9 HB2 0.01 -0.05 0.17 -0.04 1.64 1.72 2dwvA11 LEU 9 HB3 0.01 0.04 0.06 -0.04 1.64 1.70 2dwvA11 LEU 9 HG 0.00 -0.08 -0.22 -0.04 1.64 1.30 2dwvA11 LEU 9 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2dwvA11 LEU 9 HD23 -0.01 0.04 0.05 -0.04 0.89 0.93 2dwvA11 GLU 10 H 0.02 0.35 0.15 -0.55 8.60 8.58 2dwvA11 GLU 10 HA 0.02 0.14 0.63 -0.75 4.29 4.33 2dwvA11 GLU 10 HB2 0.04 0.12 -0.01 -0.04 2.09 2.20 2dwvA11 GLU 10 HB3 0.03 -0.10 0.15 -0.04 1.99 2.02 2dwvA11 GLU 10 HG2 0.02 0.12 -0.12 -0.04 2.34 2.32 2dwvA11 GLU 10 HG3 0.02 -0.05 -0.63 -0.04 2.34 1.64 2dwvA11 ARG 11 H 0.02 0.13 0.11 -0.55 8.46 8.17 2dwvA11 ARG 11 HA 0.04 0.21 0.75 -0.75 4.34 4.58 2dwvA11 ARG 11 HB2 0.02 0.03 0.16 -0.04 1.90 2.07 2dwvA11 ARG 11 HB3 0.02 0.01 -0.05 -0.04 1.80 1.73 2dwvA11 ARG 11 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.59 2dwvA11 ARG 11 HG3 0.02 0.02 -0.12 -0.04 1.67 1.55 2dwvA11 ARG 11 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2dwvA11 ARG 11 HD3 0.01 0.01 0.01 -0.04 3.22 3.22 2dwvA11 GLU 12 H 0.04 0.14 -0.00 -0.55 8.60 8.22 2dwvA11 GLU 12 HA 0.03 0.25 0.81 -0.75 4.29 4.62 2dwvA11 GLU 12 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.04 2dwvA11 GLU 12 HB3 0.02 0.04 0.05 -0.04 1.99 2.07 2dwvA11 GLU 12 HG2 0.02 0.18 -0.36 -0.04 2.34 2.14 2dwvA11 GLU 12 HG3 0.02 -0.22 -0.13 -0.04 2.34 1.97 2dwvA11 GLY 13 H 0.04 0.24 -0.01 -0.55 8.43 8.15 2dwvA11 GLY 13 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 2dwvA11 GLY 13 HA3 0.07 0.12 0.75 -0.51 4.01 4.45 2dwvA11 LEU 14 H 0.09 0.14 -0.30 -0.55 8.37 7.75 2dwvA11 LEU 14 HA -0.03 0.08 0.29 -0.75 4.35 3.94 2dwvA11 LEU 14 HB2 0.09 -0.03 -0.14 -0.04 1.64 1.52 2dwvA11 LEU 14 HB3 0.07 0.08 -0.09 -0.04 1.64 1.67 2dwvA11 LEU 14 HG 0.13 -0.05 -0.05 -0.04 1.64 1.62 2dwvA11 LEU 14 HD13 0.21 0.00 -0.19 -0.04 0.93 0.90 2dwvA11 LEU 14 HD23 -0.52 0.00 -0.03 -0.04 0.89 0.31 2dwvA11 PRO 15 HA 0.04 0.13 0.43 -0.51 4.44 4.53 2dwvA11 PRO 15 HB2 0.12 0.09 -0.08 -0.04 2.28 2.37 2dwvA11 PRO 15 HB3 -0.00 0.06 0.05 -0.04 2.02 2.09 2dwvA11 PRO 15 HG2 0.22 -0.09 -0.08 -0.04 2.03 2.03 2dwvA11 PRO 15 HG3 -0.24 0.03 -0.07 -0.04 2.03 1.70 2dwvA11 PRO 15 HD2 -0.22 0.03 0.13 -0.04 3.68 3.57 2dwvA11 PRO 15 HD3 -0.20 0.21 0.10 -0.04 3.65 3.71 2dwvA11 PRO 16 HA 0.06 0.08 0.45 -0.51 4.44 4.52 2dwvA11 PRO 16 HB2 0.03 0.02 0.06 -0.04 2.28 2.34 2dwvA11 PRO 16 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 2dwvA11 PRO 16 HG2 0.05 0.02 0.15 -0.04 2.03 2.20 2dwvA11 PRO 16 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 2dwvA11 PRO 16 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 2dwvA11 PRO 16 HD3 0.04 0.17 0.21 -0.04 3.65 4.03 2dwvA11 GLY 17 H 0.07 0.23 0.23 -0.55 8.43 8.41 2dwvA11 GLY 17 HA2 -0.04 -0.00 0.33 -0.51 4.01 3.78 2dwvA11 GLY 17 HA3 0.03 0.12 0.72 -0.51 4.01 4.38 2dwvA11 TRP 18 H 0.30 0.46 -0.03 -0.55 7.97 8.15 2dwvA11 TRP 18 HA 0.06 0.10 0.88 -0.75 4.62 4.91 2dwvA11 TRP 18 HB2 -0.02 0.13 0.05 -0.04 3.23 3.35 2dwvA11 TRP 18 HB3 -0.00 0.03 -0.03 -0.04 3.23 3.19 2dwvA11 TRP 18 HD1 -0.01 0.05 -0.18 -0.04 7.22 7.04 2dwvA11 TRP 18 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.08 2dwvA11 TRP 18 HE3 0.04 0.10 -0.07 -0.04 7.59 7.61 2dwvA11 TRP 18 HZ2 -0.03 -0.04 -0.00 -0.04 7.44 7.33 2dwvA11 TRP 18 HZ3 0.05 0.05 -0.35 -0.04 7.13 6.84 2dwvA11 TRP 18 HH2 -0.02 0.03 -0.10 -0.04 7.19 7.05 2dwvA11 GLU 19 H 0.26 0.45 0.34 -0.55 8.60 9.10 2dwvA11 GLU 19 HA 0.12 0.17 0.87 -0.75 4.29 4.70 2dwvA11 GLU 19 HB2 0.10 0.03 -0.16 -0.04 2.09 2.01 2dwvA11 GLU 19 HB3 0.04 -0.06 0.04 -0.04 1.99 1.97 2dwvA11 GLU 19 HG2 0.02 -0.04 -0.07 -0.04 2.34 2.21 2dwvA11 GLU 19 HG3 -0.00 0.08 -0.04 -0.04 2.34 2.33 2dwvA11 ARG 20 H 0.04 0.27 0.22 -0.55 8.46 8.44 2dwvA11 ARG 20 HA -0.10 0.22 1.02 -0.75 4.34 4.74 2dwvA11 ARG 20 HB2 0.15 -0.04 -0.01 -0.04 1.90 1.96 2dwvA11 ARG 20 HB3 0.02 -0.01 0.14 -0.04 1.80 1.91 2dwvA11 ARG 20 HG2 -0.17 0.02 -0.20 -0.04 1.67 1.29 2dwvA11 ARG 20 HG3 -0.47 0.05 -0.02 -0.04 1.67 1.20 2dwvA11 ARG 20 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 2dwvA11 ARG 20 HD3 0.21 -0.07 -0.06 -0.04 3.22 3.26 2dwvA11 VAL 21 H -0.43 0.72 0.33 -0.55 8.24 8.31 2dwvA11 VAL 21 HA -0.18 0.13 0.90 -0.75 4.13 4.22 2dwvA11 VAL 21 HB -1.35 -0.01 -0.01 -0.04 2.12 0.71 2dwvA11 VAL 21 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 2dwvA11 VAL 21 HG23 -0.24 -0.01 -0.24 -0.04 0.95 0.41 2dwvA11 GLU 22 H -0.07 0.20 0.20 -0.55 8.60 8.38 2dwvA11 GLU 22 HA 0.01 0.32 0.96 -0.75 4.29 4.83 2dwvA11 GLU 22 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 2dwvA11 GLU 22 HB3 -0.02 0.09 0.03 -0.04 1.99 2.05 2dwvA11 GLU 22 HG2 -0.02 0.00 0.04 -0.04 2.34 2.33 2dwvA11 GLU 22 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23 2dwvA11 SER 23 H 0.10 0.81 0.22 -0.55 8.46 9.05 2dwvA11 SER 23 HA 0.08 0.12 0.56 -0.75 4.49 4.49 2dwvA11 SER 23 HB2 0.43 0.09 -0.39 -0.04 3.95 4.04 2dwvA11 SER 23 HB3 0.18 -0.40 -0.11 -0.04 3.93 3.56 2dwvA11 SER 24 H -0.01 0.19 0.16 -0.55 8.46 8.25 2dwvA11 SER 24 HA -0.02 0.18 0.52 -0.75 4.49 4.41 2dwvA11 SER 24 HB2 -0.05 -0.02 0.12 -0.04 3.95 3.95 2dwvA11 SER 24 HB3 -0.04 0.07 0.10 -0.04 3.93 4.01 2dwvA11 GLU 25 H -0.21 -0.01 -0.13 -0.55 8.60 7.70 2dwvA11 GLU 25 HA -0.30 0.15 0.41 -0.75 4.29 3.80 2dwvA11 GLU 25 HB2 -0.43 -0.05 0.07 -0.04 2.09 1.65 2dwvA11 GLU 25 HB3 -1.73 -0.01 -0.02 -0.04 1.99 0.19 2dwvA11 GLU 25 HG2 -0.60 0.01 -0.04 -0.04 2.34 1.67 2dwvA11 GLU 25 HG3 -0.56 0.05 -0.01 -0.04 2.34 1.79 2dwvA11 PHE 26 H -0.29 -0.05 -0.23 -0.55 8.34 7.21 2dwvA11 PHE 26 HA 0.04 0.22 0.69 -0.75 4.62 4.82 2dwvA11 PHE 26 HB2 0.20 -0.00 -0.20 -0.04 3.15 3.11 2dwvA11 PHE 26 HB3 -0.03 0.05 -0.03 -0.04 3.06 3.01 2dwvA11 PHE 26 HD2 0.06 0.04 -0.13 -0.04 7.28 7.21 2dwvA11 PHE 26 HE2 0.01 0.02 -0.08 -0.04 7.38 7.28 2dwvA11 PHE 26 HZ -0.01 0.01 -0.06 -0.04 7.32 7.22 2dwvA11 GLY 27 H 0.06 0.17 -0.23 -0.55 8.43 7.88 2dwvA11 GLY 27 HA2 0.05 0.06 0.39 -0.51 4.01 4.01 2dwvA11 GLY 27 HA3 0.08 0.09 0.48 -0.51 4.01 4.15 2dwvA11 THR 28 H 0.16 0.42 0.17 -0.55 8.28 8.49 2dwvA11 THR 28 HA 0.03 0.21 0.81 -0.75 4.39 4.68 2dwvA11 THR 28 HB 0.01 -0.03 0.01 -0.04 4.32 4.28 2dwvA11 THR 28 HG23 -0.16 0.01 -0.06 -0.04 1.22 0.97 2dwvA11 TYR 29 H -0.18 0.59 0.28 -0.55 8.29 8.43 2dwvA11 TYR 29 HA -0.03 0.21 0.84 -0.75 4.56 4.82 2dwvA11 TYR 29 HB2 -0.04 0.05 0.14 -0.04 3.06 3.17 2dwvA11 TYR 29 HB3 0.16 0.05 -0.08 -0.04 2.98 3.07 2dwvA11 TYR 29 HD2 0.02 0.01 -0.26 -0.04 7.15 6.88 2dwvA11 TYR 29 HE2 0.00 -0.04 -0.20 -0.04 6.85 6.57 2dwvA11 TYR 30 H 0.35 0.65 0.42 -0.55 8.29 9.16 2dwvA11 TYR 30 HA 0.11 0.22 1.10 -0.75 4.56 5.24 2dwvA11 TYR 30 HB2 0.27 0.01 0.11 -0.04 3.06 3.41 2dwvA11 TYR 30 HB3 0.34 -0.01 0.06 -0.04 2.98 3.34 2dwvA11 TYR 30 HD2 0.10 0.00 -0.07 -0.04 7.15 7.15 2dwvA11 TYR 30 HE2 0.15 0.01 -0.20 -0.04 6.85 6.77 2dwvA11 VAL 31 H 0.21 0.62 0.33 -0.55 8.24 8.85 2dwvA11 VAL 31 HA -0.06 0.21 0.98 -0.75 4.13 4.50 2dwvA11 VAL 31 HB -0.09 -0.02 0.02 -0.04 2.12 1.99 2dwvA11 VAL 31 HG13 -0.26 -0.00 -0.28 -0.04 0.97 0.38 2dwvA11 VAL 31 HG23 0.07 -0.01 -0.29 -0.04 0.95 0.68 2dwvA11 ASP 32 H -0.50 0.75 0.30 -0.55 8.40 8.40 2dwvA11 ASP 32 HA -2.22 0.09 0.71 -0.75 4.63 2.45 2dwvA11 ASP 32 HB2 -0.86 0.11 0.11 -0.04 2.71 2.03 2dwvA11 ASP 32 HB3 -0.42 -0.03 0.29 -0.04 2.70 2.50 2dwvA11 HIS 33 H -0.60 0.30 0.20 -0.55 8.41 7.77 2dwvA11 HIS 33 HA -0.23 0.13 0.65 -0.75 4.63 4.43 2dwvA11 HIS 33 HB2 -0.25 0.34 0.23 -0.04 3.26 3.53 2dwvA11 HIS 33 HB3 -0.15 -0.01 0.06 -0.04 3.20 3.07 2dwvA11 HIS 33 HD2 -0.15 0.09 -0.04 -0.04 6.97 6.82 2dwvA11 HIS 33 HE1 -0.06 -0.02 -0.02 -0.04 7.75 7.61 2dwvA11 THR 34 H -0.26 0.00 -0.12 -0.55 8.28 7.35 2dwvA11 THR 34 HA -0.04 0.16 0.48 -0.75 4.39 4.23 2dwvA11 THR 34 HB -0.05 -0.07 0.09 -0.04 4.32 4.25 2dwvA11 THR 34 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 2dwvA11 ASN 35 H -0.15 -0.03 -0.13 -0.55 8.53 7.67 2dwvA11 ASN 35 HA -0.06 0.23 0.68 -0.75 4.76 4.86 2dwvA11 ASN 35 HB2 -0.07 -0.05 -0.02 -0.04 2.88 2.70 2dwvA11 ASN 35 HB3 -0.04 0.05 0.07 -0.04 2.79 2.83 2dwvA11 ASN 35 HD21 -0.02 -0.08 -0.03 -0.04 7.03 6.86 2dwvA11 ASN 35 HD22 0.02 0.05 -0.07 -0.04 7.74 7.70 2dwvA11 LYS 36 H -0.20 0.05 -0.23 -0.55 8.42 7.49 2dwvA11 LYS 36 HA -0.28 0.16 0.35 -0.75 4.32 3.79 2dwvA11 LYS 36 HB2 -0.10 0.12 -0.11 -0.04 1.87 1.74 2dwvA11 LYS 36 HB3 -0.14 -0.04 0.17 -0.04 1.79 1.74 2dwvA11 LYS 36 HG2 -0.11 0.04 -0.20 -0.04 1.46 1.14 2dwvA11 LYS 36 HG3 -0.09 -0.02 -0.05 -0.04 1.46 1.25 2dwvA11 LYS 36 HD2 -0.25 -0.04 -0.00 -0.04 1.69 1.35 2dwvA11 LYS 36 HD3 -0.43 0.02 0.06 -0.04 1.68 1.29 2dwvA11 LYS 36 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2dwvA11 LYS 36 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 2dwvA11 ARG 37 H -0.21 0.07 -0.01 -0.55 8.46 7.76 2dwvA11 ARG 37 HA -0.09 0.18 0.87 -0.75 4.34 4.54 2dwvA11 ARG 37 HB2 -0.06 -0.12 0.01 -0.04 1.90 1.69 2dwvA11 ARG 37 HB3 -0.03 0.09 0.01 -0.04 1.80 1.82 2dwvA11 ARG 37 HG2 -0.05 0.10 -0.15 -0.04 1.67 1.53 2dwvA11 ARG 37 HG3 -0.07 0.00 -0.38 -0.04 1.67 1.18 2dwvA11 ARG 37 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.16 2dwvA11 ARG 37 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 2dwvA11 ALA 38 H -0.08 0.17 0.21 -0.55 8.40 8.15 2dwvA11 ALA 38 HA 0.02 0.24 1.00 -0.75 4.34 4.84 2dwvA11 ALA 38 HB3 -0.09 0.00 0.04 -0.04 1.41 1.33 2dwvA11 GLN 39 H 0.13 0.71 0.46 -0.55 8.47 9.23 2dwvA11 GLN 39 HA -0.13 0.10 0.67 -0.75 4.36 4.25 2dwvA11 GLN 39 HB2 0.12 -0.06 0.10 -0.04 2.15 2.26 2dwvA11 GLN 39 HB3 0.11 0.08 -0.16 -0.04 2.02 2.01 2dwvA11 GLN 39 HG2 0.43 0.03 -0.08 -0.04 2.40 2.73 2dwvA11 GLN 39 HG3 0.26 0.10 -0.08 -0.04 2.39 2.62 2dwvA11 GLN 39 HE21 -0.19 0.49 -0.41 -0.04 6.97 6.82 2dwvA11 GLN 39 HE22 -0.16 -0.11 -0.29 -0.04 7.69 7.10 2dwvA11 TYR 40 H 0.18 0.17 0.12 -0.55 8.29 8.21 2dwvA11 TYR 40 HA 0.29 0.18 0.81 -0.75 4.56 5.08 2dwvA11 TYR 40 HB2 0.10 0.01 0.10 -0.04 3.06 3.23 2dwvA11 TYR 40 HB3 0.13 0.04 0.21 -0.04 2.98 3.32 2dwvA11 TYR 40 HD2 0.11 0.07 0.03 -0.04 7.15 7.32 2dwvA11 TYR 40 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 2dwvA11 ARG 41 H 0.23 0.19 -0.21 -0.55 8.46 8.12 2dwvA11 ARG 41 HA 0.06 0.21 0.70 -0.75 4.34 4.56 2dwvA11 ARG 41 HB2 -0.01 -0.04 -0.10 -0.04 1.90 1.72 2dwvA11 ARG 41 HB3 -0.02 0.03 0.12 -0.04 1.80 1.89 2dwvA11 ARG 41 HG2 0.14 -0.25 -0.42 -0.04 1.67 1.10 2dwvA11 ARG 41 HG3 0.06 -0.03 -0.06 -0.04 1.67 1.59 2dwvA11 ARG 41 HD2 0.09 0.22 0.17 -0.04 3.22 3.66 2dwvA11 ARG 41 HD3 0.11 -0.02 -0.10 -0.04 3.22 3.16 2dwvA11 HIS 42 H -0.13 0.14 0.14 -0.55 8.41 8.02 2dwvA11 HIS 42 HA -1.02 0.10 0.49 -0.75 4.63 3.44 2dwvA11 HIS 42 HB2 -0.30 0.00 0.13 -0.04 3.26 3.05 2dwvA11 HIS 42 HB3 -0.27 0.02 0.04 -0.04 3.20 2.95 2dwvA11 HIS 42 HD2 -0.30 0.01 -0.02 -0.04 6.97 6.61 2dwvA11 HIS 42 HE1 -0.12 -0.00 -0.13 -0.04 7.75 7.45 2dwvA11 PRO 43 HA -0.65 0.04 0.42 -0.51 4.44 3.74 2dwvA11 PRO 43 HB2 -1.45 0.00 -0.06 -0.04 2.28 0.73 2dwvA11 PRO 43 HB3 -3.20 0.00 0.05 -0.04 2.02 -1.17 2dwvA11 PRO 43 HG2 -1.08 0.06 -0.01 -0.04 2.03 0.96 2dwvA11 PRO 43 HG3 -1.83 0.01 0.02 -0.04 2.03 0.19 2dwvA11 PRO 43 HD2 -1.81 0.08 0.18 -0.04 3.68 2.09 2dwvA11 PRO 43 HD3 -1.17 0.17 0.18 -0.04 3.65 2.79 2dwvA11 SER 44 H -0.27 -0.06 0.15 -0.55 8.46 7.73 2dwvA11 SER 44 HA -0.14 0.19 0.83 -0.75 4.49 4.61 2dwvA11 SER 44 HB2 -0.06 -0.06 0.08 -0.04 3.95 3.86 2dwvA11 SER 44 HB3 -0.06 0.04 0.04 -0.04 3.93 3.90 2dwvA11 GLY 45 H -0.04 -0.10 0.15 -0.55 8.43 7.89 2dwvA11 GLY 45 HA2 0.06 -0.05 0.35 -0.51 4.01 3.86 2dwvA11 GLY 45 HA3 0.03 0.12 0.46 -0.51 4.01 4.11 2dwvA11 PRO 46 HA 0.01 0.09 0.54 -0.51 4.44 4.57 2dwvA11 PRO 46 HB2 0.01 0.08 0.09 -0.04 2.28 2.43 2dwvA11 PRO 46 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 2dwvA11 PRO 46 HG2 0.03 0.05 -0.05 -0.04 2.03 2.01 2dwvA11 PRO 46 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 2dwvA11 PRO 46 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 2dwvA11 PRO 46 HD3 0.05 0.05 0.18 -0.04 3.65 3.89 2dwvA11 SER 47 H 0.01 0.25 0.23 -0.55 8.46 8.39 2dwvA11 SER 47 HA 0.00 0.14 0.67 -0.75 4.49 4.55 2dwvA11 SER 47 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 2dwvA11 SER 47 HB3 -0.00 0.14 -0.06 -0.04 3.93 3.97 2dwvA11 SER 48 H 0.00 0.06 0.18 -0.55 8.46 8.16 2dwvA11 SER 48 HA 0.00 0.15 0.60 -0.75 4.49 4.49 2dwvA11 SER 48 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 2dwvA11 SER 48 HB3 0.01 -0.00 0.14 -0.04 3.93 4.04 2dwvA11 GLY 49 H 0.00 0.26 0.08 -0.55 8.43 8.23 2dwvA11 GLY 49 HA2 0.00 0.13 0.23 -0.51 4.01 3.86 2dwvA11 GLY 49 HA3 0.00 0.11 0.20 -0.51 4.01 3.82