============================================================================= 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 -9.185 -2.187 4.845 -99.200 -91.000 TRP6 18 1.020 -8.618 -3.153 2.725 -99.200 -91.000 PHE 26 1.000 2.668 3.070 -9.418 -99.200 -91.000 TYR 29 0.840 -1.766 1.370 -4.238 -99.200 -91.000 TYR 30 0.840 -9.704 1.812 -2.322 -99.200 -91.000 HIS 33 0.900 -1.089 -0.988 8.235 -99.200 -91.000 TYR 40 0.840 -4.375 -2.257 -9.105 -99.200 -91.000 HIS 42 0.900 -14.754 1.000 -0.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA8 GLY 1 HA2 0.00 -0.13 0.21 -0.51 4.01 3.59 2dwvA8 GLY 1 HA3 0.00 0.00 0.15 -0.51 4.01 3.65 2dwvA8 SER 2 H 0.00 0.01 0.08 -0.55 8.46 8.01 2dwvA8 SER 2 HA 0.00 0.05 0.42 -0.75 4.49 4.21 2dwvA8 SER 2 HB2 0.00 -0.02 0.02 -0.04 3.95 3.91 2dwvA8 SER 2 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2dwvA8 SER 3 H 0.00 0.19 0.21 -0.55 8.46 8.31 2dwvA8 SER 3 HA 0.00 0.14 0.82 -0.75 4.49 4.69 2dwvA8 SER 3 HB2 0.01 -0.03 -0.00 -0.04 3.95 3.89 2dwvA8 SER 3 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 2dwvA8 GLY 4 H 0.00 0.18 0.16 -0.55 8.43 8.23 2dwvA8 GLY 4 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 2dwvA8 GLY 4 HA3 0.00 0.14 0.77 -0.51 4.01 4.41 2dwvA8 SER 5 H -0.00 -0.03 0.02 -0.55 8.46 7.90 2dwvA8 SER 5 HA -0.00 0.08 0.45 -0.75 4.49 4.27 2dwvA8 SER 5 HB2 -0.00 -0.09 0.16 -0.04 3.95 3.97 2dwvA8 SER 5 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2dwvA8 SER 6 H -0.01 0.03 0.11 -0.55 8.46 8.05 2dwvA8 SER 6 HA -0.01 0.06 0.44 -0.75 4.49 4.22 2dwvA8 SER 6 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 2dwvA8 SER 6 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 2dwvA8 GLY 7 H -0.02 0.00 0.10 -0.55 8.43 7.97 2dwvA8 GLY 7 HA2 -0.02 0.08 0.34 -0.51 4.01 3.91 2dwvA8 GLY 7 HA3 -0.03 0.01 0.30 -0.51 4.01 3.79 2dwvA8 PRO 8 HA -0.02 0.11 0.48 -0.51 4.44 4.50 2dwvA8 PRO 8 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.22 2dwvA8 PRO 8 HB3 -0.02 0.02 0.08 -0.04 2.02 2.05 2dwvA8 PRO 8 HG2 -0.03 0.06 0.11 -0.04 2.03 2.13 2dwvA8 PRO 8 HG3 -0.02 0.05 0.06 -0.04 2.03 2.09 2dwvA8 PRO 8 HD2 -0.04 0.12 0.24 -0.04 3.68 3.96 2dwvA8 PRO 8 HD3 -0.02 0.12 0.18 -0.04 3.65 3.89 2dwvA8 LEU 9 H -0.04 0.33 0.10 -0.55 8.37 8.21 2dwvA8 LEU 9 HA -0.03 0.05 0.24 -0.75 4.35 3.86 2dwvA8 LEU 9 HB2 -0.03 -0.20 0.17 -0.04 1.64 1.54 2dwvA8 LEU 9 HB3 -0.03 0.14 0.19 -0.04 1.64 1.90 2dwvA8 LEU 9 HG -0.03 -0.03 -0.31 -0.04 1.64 1.22 2dwvA8 LEU 9 HD13 0.04 0.08 -0.07 -0.04 0.93 0.94 2dwvA8 LEU 9 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 2dwvA8 GLU 10 H -0.04 0.09 0.09 -0.55 8.60 8.19 2dwvA8 GLU 10 HA -0.08 0.10 0.53 -0.75 4.29 4.09 2dwvA8 GLU 10 HB2 -0.03 0.05 0.11 -0.04 2.09 2.17 2dwvA8 GLU 10 HB3 -0.04 -0.08 0.04 -0.04 1.99 1.87 2dwvA8 GLU 10 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 2dwvA8 GLU 10 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 2dwvA8 ARG 11 H -0.10 -0.04 0.21 -0.55 8.46 7.98 2dwvA8 ARG 11 HA -0.62 0.29 0.79 -0.75 4.34 4.04 2dwvA8 ARG 11 HB2 -0.19 0.03 0.12 -0.04 1.90 1.82 2dwvA8 ARG 11 HB3 -0.31 0.09 -0.02 -0.04 1.80 1.51 2dwvA8 ARG 11 HG2 -0.08 -0.08 0.05 -0.04 1.67 1.52 2dwvA8 ARG 11 HG3 -0.06 0.03 -0.02 -0.04 1.67 1.57 2dwvA8 ARG 11 HD2 -0.11 -0.05 -0.01 -0.04 3.22 3.02 2dwvA8 ARG 11 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.13 2dwvA8 GLU 12 H -0.05 -0.10 0.14 -0.55 8.60 8.05 2dwvA8 GLU 12 HA 0.01 0.10 0.35 -0.75 4.29 4.00 2dwvA8 GLU 12 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 2dwvA8 GLU 12 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.04 2dwvA8 GLU 12 HG2 -0.02 -0.14 0.04 -0.04 2.34 2.19 2dwvA8 GLU 12 HG3 0.00 0.08 -0.25 -0.04 2.34 2.13 2dwvA8 GLY 13 H 0.05 0.19 -0.67 -0.55 8.43 7.46 2dwvA8 GLY 13 HA2 0.05 0.10 0.38 -0.51 4.01 4.02 2dwvA8 GLY 13 HA3 0.02 0.00 0.25 -0.51 4.01 3.77 2dwvA8 LEU 14 H 0.00 0.24 0.13 -0.55 8.37 8.19 2dwvA8 LEU 14 HA -0.26 0.18 0.63 -0.75 4.35 4.14 2dwvA8 LEU 14 HB2 0.01 -0.04 -0.04 -0.04 1.64 1.52 2dwvA8 LEU 14 HB3 -0.05 0.08 -0.03 -0.04 1.64 1.60 2dwvA8 LEU 14 HG -0.08 -0.01 -0.42 -0.04 1.64 1.08 2dwvA8 LEU 14 HD13 0.16 -0.02 -0.26 -0.04 0.93 0.77 2dwvA8 LEU 14 HD23 -0.95 0.01 0.00 -0.04 0.89 -0.09 2dwvA8 PRO 15 HA -0.03 0.10 0.44 -0.51 4.44 4.45 2dwvA8 PRO 15 HB2 0.06 0.11 -0.16 -0.04 2.28 2.25 2dwvA8 PRO 15 HB3 -0.07 0.01 0.00 -0.04 2.02 1.92 2dwvA8 PRO 15 HG2 -0.39 -0.02 -0.08 -0.04 2.03 1.50 2dwvA8 PRO 15 HG3 -0.44 0.12 -0.12 -0.04 2.03 1.55 2dwvA8 PRO 15 HD2 -0.46 0.06 0.12 -0.04 3.68 3.37 2dwvA8 PRO 15 HD3 -0.43 0.18 0.03 -0.04 3.65 3.39 2dwvA8 PRO 16 HA 0.06 0.06 0.53 -0.51 4.44 4.58 2dwvA8 PRO 16 HB2 0.03 0.03 0.08 -0.04 2.28 2.38 2dwvA8 PRO 16 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 2dwvA8 PRO 16 HG2 0.04 0.03 0.17 -0.04 2.03 2.22 2dwvA8 PRO 16 HG3 0.02 0.03 0.11 -0.04 2.03 2.16 2dwvA8 PRO 16 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 2dwvA8 PRO 16 HD3 0.02 0.16 0.22 -0.04 3.65 4.00 2dwvA8 GLY 17 H 0.10 0.17 0.28 -0.55 8.43 8.43 2dwvA8 GLY 17 HA2 0.02 -0.01 0.30 -0.51 4.01 3.80 2dwvA8 GLY 17 HA3 0.10 0.15 0.75 -0.51 4.01 4.51 2dwvA8 TRP 18 H 0.28 0.38 0.22 -0.55 7.97 8.31 2dwvA8 TRP 18 HA 0.04 0.16 1.04 -0.75 4.62 5.11 2dwvA8 TRP 18 HB2 -0.07 0.14 0.08 -0.04 3.23 3.34 2dwvA8 TRP 18 HB3 -0.06 0.03 0.01 -0.04 3.23 3.16 2dwvA8 TRP 18 HD1 -0.03 -0.01 -0.38 -0.04 7.22 6.76 2dwvA8 TRP 18 HE1 -0.02 0.01 -0.03 -0.04 10.20 10.12 2dwvA8 TRP 18 HE3 0.01 0.04 -0.13 -0.04 7.59 7.46 2dwvA8 TRP 18 HZ2 -0.02 0.00 0.00 -0.04 7.44 7.39 2dwvA8 TRP 18 HZ3 0.07 0.05 -0.23 -0.04 7.13 6.98 2dwvA8 TRP 18 HH2 -0.00 0.02 -0.08 -0.04 7.19 7.09 2dwvA8 GLU 19 H 0.15 0.49 0.37 -0.55 8.60 9.06 2dwvA8 GLU 19 HA 0.12 0.16 0.89 -0.75 4.29 4.71 2dwvA8 GLU 19 HB2 0.10 -0.01 -0.03 -0.04 2.09 2.11 2dwvA8 GLU 19 HB3 0.04 -0.06 0.05 -0.04 1.99 1.98 2dwvA8 GLU 19 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 2dwvA8 GLU 19 HG3 0.03 0.14 0.02 -0.04 2.34 2.48 2dwvA8 ARG 20 H 0.09 0.22 0.22 -0.55 8.46 8.43 2dwvA8 ARG 20 HA 0.17 0.21 0.98 -0.75 4.34 4.94 2dwvA8 ARG 20 HB2 0.22 0.02 -0.02 -0.04 1.90 2.08 2dwvA8 ARG 20 HB3 0.09 -0.03 0.08 -0.04 1.80 1.89 2dwvA8 ARG 20 HG2 -0.00 0.00 -0.19 -0.04 1.67 1.43 2dwvA8 ARG 20 HG3 0.17 0.05 -0.02 -0.04 1.67 1.82 2dwvA8 ARG 20 HD2 0.15 0.02 -0.08 -0.04 3.22 3.27 2dwvA8 ARG 20 HD3 0.20 0.01 -0.08 -0.04 3.22 3.31 2dwvA8 VAL 21 H -0.29 0.74 0.35 -0.55 8.24 8.49 2dwvA8 VAL 21 HA -0.15 0.14 0.91 -0.75 4.13 4.28 2dwvA8 VAL 21 HB -1.38 -0.03 0.03 -0.04 2.12 0.70 2dwvA8 VAL 21 HG13 -0.16 -0.01 -0.17 -0.04 0.97 0.59 2dwvA8 VAL 21 HG23 -0.26 0.01 -0.27 -0.04 0.95 0.39 2dwvA8 GLU 22 H -0.06 0.21 0.11 -0.55 8.60 8.32 2dwvA8 GLU 22 HA -0.02 0.32 1.04 -0.75 4.29 4.87 2dwvA8 GLU 22 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 2dwvA8 GLU 22 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.91 2dwvA8 GLU 22 HG2 -0.01 -0.04 0.13 -0.04 2.34 2.38 2dwvA8 GLU 22 HG3 0.00 -0.01 0.11 -0.04 2.34 2.41 2dwvA8 SER 23 H 0.07 0.66 0.27 -0.55 8.46 8.91 2dwvA8 SER 23 HA 0.05 0.18 0.81 -0.75 4.49 4.78 2dwvA8 SER 23 HB2 0.13 -0.15 0.12 -0.04 3.95 4.01 2dwvA8 SER 23 HB3 0.24 0.11 -0.11 -0.04 3.93 4.13 2dwvA8 SER 24 H -0.03 0.09 0.19 -0.55 8.46 8.17 2dwvA8 SER 24 HA -0.02 0.27 0.80 -0.75 4.49 4.79 2dwvA8 SER 24 HB2 -0.05 -0.02 0.08 -0.04 3.95 3.92 2dwvA8 SER 24 HB3 -0.04 0.06 0.06 -0.04 3.93 3.97 2dwvA8 GLU 25 H -0.23 -0.05 0.11 -0.55 8.60 7.88 2dwvA8 GLU 25 HA -0.24 0.21 0.52 -0.75 4.29 4.02 2dwvA8 GLU 25 HB2 -0.34 -0.04 0.09 -0.04 2.09 1.76 2dwvA8 GLU 25 HB3 -1.16 -0.01 0.03 -0.04 1.99 0.80 2dwvA8 GLU 25 HG2 -0.50 0.03 0.03 -0.04 2.34 1.86 2dwvA8 GLU 25 HG3 -0.24 0.05 0.09 -0.04 2.34 2.19 2dwvA8 PHE 26 H -0.16 -0.16 -0.35 -0.55 8.34 7.11 2dwvA8 PHE 26 HA 0.05 0.24 0.78 -0.75 4.62 4.94 2dwvA8 PHE 26 HB2 0.19 -0.08 -0.07 -0.04 3.15 3.14 2dwvA8 PHE 26 HB3 0.14 0.07 -0.07 -0.04 3.06 3.16 2dwvA8 PHE 26 HD2 0.10 0.03 -0.11 -0.04 7.28 7.27 2dwvA8 PHE 26 HE2 0.04 0.02 -0.07 -0.04 7.38 7.34 2dwvA8 PHE 26 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 2dwvA8 GLY 27 H 0.24 -0.07 -0.16 -0.55 8.43 7.89 2dwvA8 GLY 27 HA2 0.07 0.16 0.34 -0.51 4.01 4.07 2dwvA8 GLY 27 HA3 0.10 0.18 0.76 -0.51 4.01 4.54 2dwvA8 THR 28 H 0.15 0.28 0.05 -0.55 8.28 8.21 2dwvA8 THR 28 HA -0.03 0.33 0.87 -0.75 4.39 4.81 2dwvA8 THR 28 HB -0.03 -0.01 0.03 -0.04 4.32 4.27 2dwvA8 THR 28 HG23 -0.12 -0.00 -0.02 -0.04 1.22 1.04 2dwvA8 TYR 29 H -0.36 0.52 0.34 -0.55 8.29 8.24 2dwvA8 TYR 29 HA -0.29 0.20 0.66 -0.75 4.56 4.37 2dwvA8 TYR 29 HB2 -0.21 0.06 -0.05 -0.04 3.06 2.82 2dwvA8 TYR 29 HB3 0.02 0.02 -0.23 -0.04 2.98 2.76 2dwvA8 TYR 29 HD2 -0.03 0.03 -0.27 -0.04 7.15 6.84 2dwvA8 TYR 29 HE2 -0.06 -0.03 -0.18 -0.04 6.85 6.54 2dwvA8 TYR 30 H 0.17 0.70 0.38 -0.55 8.29 8.99 2dwvA8 TYR 30 HA 0.07 0.20 1.15 -0.75 4.56 5.22 2dwvA8 TYR 30 HB2 0.39 0.02 0.04 -0.04 3.06 3.47 2dwvA8 TYR 30 HB3 0.39 0.06 0.11 -0.04 2.98 3.49 2dwvA8 TYR 30 HD2 0.10 0.11 -0.16 -0.04 7.15 7.16 2dwvA8 TYR 30 HE2 0.13 -0.03 -0.24 -0.04 6.85 6.66 2dwvA8 VAL 31 H 0.24 0.69 0.35 -0.55 8.24 8.97 2dwvA8 VAL 31 HA -0.03 0.25 1.05 -0.75 4.13 4.65 2dwvA8 VAL 31 HB -0.06 -0.05 0.04 -0.04 2.12 2.01 2dwvA8 VAL 31 HG13 -0.20 0.01 -0.20 -0.04 0.97 0.54 2dwvA8 VAL 31 HG23 0.09 0.01 -0.24 -0.04 0.95 0.78 2dwvA8 ASP 32 H -0.47 0.72 0.29 -0.55 8.40 8.40 2dwvA8 ASP 32 HA -2.15 0.16 0.84 -0.75 4.63 2.72 2dwvA8 ASP 32 HB2 -1.31 0.12 0.09 -0.04 2.71 1.57 2dwvA8 ASP 32 HB3 -0.48 -0.11 0.28 -0.04 2.70 2.34 2dwvA8 HIS 33 H -0.51 0.46 0.28 -0.55 8.41 8.09 2dwvA8 HIS 33 HA -0.21 0.06 0.44 -0.75 4.63 4.16 2dwvA8 HIS 33 HB2 -0.21 0.24 0.21 -0.04 3.26 3.47 2dwvA8 HIS 33 HB3 -0.13 0.02 0.04 -0.04 3.20 3.08 2dwvA8 HIS 33 HD2 -0.10 0.00 -0.07 -0.04 6.97 6.76 2dwvA8 HIS 33 HE1 -0.05 -0.00 -0.01 -0.04 7.75 7.65 2dwvA8 THR 34 H -0.25 0.05 -0.24 -0.55 8.28 7.30 2dwvA8 THR 34 HA -0.03 0.14 0.46 -0.75 4.39 4.20 2dwvA8 THR 34 HB -0.04 -0.03 0.07 -0.04 4.32 4.28 2dwvA8 THR 34 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2dwvA8 ASN 35 H -0.17 0.05 -0.11 -0.55 8.53 7.76 2dwvA8 ASN 35 HA -0.05 0.22 0.76 -0.75 4.76 4.94 2dwvA8 ASN 35 HB2 -0.06 -0.05 0.02 -0.04 2.88 2.74 2dwvA8 ASN 35 HB3 -0.03 0.04 0.08 -0.04 2.79 2.83 2dwvA8 ASN 35 HD21 0.01 -0.07 -0.07 -0.04 7.03 6.85 2dwvA8 ASN 35 HD22 0.04 0.04 -0.10 -0.04 7.74 7.68 2dwvA8 LYS 36 H -0.17 0.17 -0.14 -0.55 8.42 7.73 2dwvA8 LYS 36 HA -0.22 0.04 0.31 -0.75 4.32 3.71 2dwvA8 LYS 36 HB2 -0.09 0.10 -0.11 -0.04 1.87 1.73 2dwvA8 LYS 36 HB3 -0.11 -0.05 0.16 -0.04 1.79 1.74 2dwvA8 LYS 36 HG2 -0.10 0.09 -0.12 -0.04 1.46 1.29 2dwvA8 LYS 36 HG3 -0.07 -0.02 -0.05 -0.04 1.46 1.27 2dwvA8 LYS 36 HD2 -0.15 -0.05 -0.01 -0.04 1.69 1.45 2dwvA8 LYS 36 HD3 -0.31 -0.01 0.01 -0.04 1.68 1.33 2dwvA8 LYS 36 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.89 2dwvA8 LYS 36 HE3 -0.08 -0.06 -0.00 -0.04 2.99 2.81 2dwvA8 ARG 37 H -0.21 0.15 0.02 -0.55 8.46 7.87 2dwvA8 ARG 37 HA -0.10 0.17 0.85 -0.75 4.34 4.51 2dwvA8 ARG 37 HB2 -0.06 -0.09 -0.00 -0.04 1.90 1.70 2dwvA8 ARG 37 HB3 -0.04 0.07 0.02 -0.04 1.80 1.81 2dwvA8 ARG 37 HG2 -0.06 0.13 -0.13 -0.04 1.67 1.57 2dwvA8 ARG 37 HG3 -0.06 0.00 -0.29 -0.04 1.67 1.28 2dwvA8 ARG 37 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.16 2dwvA8 ARG 37 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.17 2dwvA8 ALA 38 H -0.11 0.21 0.18 -0.55 8.40 8.13 2dwvA8 ALA 38 HA 0.01 0.22 0.90 -0.75 4.34 4.71 2dwvA8 ALA 38 HB3 -0.26 -0.00 0.02 -0.04 1.41 1.13 2dwvA8 GLN 39 H 0.14 0.68 0.37 -0.55 8.47 9.11 2dwvA8 GLN 39 HA -0.16 0.09 0.76 -0.75 4.36 4.29 2dwvA8 GLN 39 HB2 0.15 -0.08 0.07 -0.04 2.15 2.24 2dwvA8 GLN 39 HB3 0.10 0.09 -0.13 -0.04 2.02 2.04 2dwvA8 GLN 39 HG2 0.40 -0.02 -0.15 -0.04 2.40 2.58 2dwvA8 GLN 39 HG3 0.43 0.13 -0.01 -0.04 2.39 2.90 2dwvA8 GLN 39 HE21 0.13 0.51 -0.21 -0.04 6.97 7.35 2dwvA8 GLN 39 HE22 0.12 -0.06 -0.17 -0.04 7.69 7.54 2dwvA8 TYR 40 H 0.02 0.18 0.16 -0.55 8.29 8.11 2dwvA8 TYR 40 HA 0.08 0.14 0.63 -0.75 4.56 4.65 2dwvA8 TYR 40 HB2 0.05 0.00 0.09 -0.04 3.06 3.16 2dwvA8 TYR 40 HB3 0.05 0.05 0.19 -0.04 2.98 3.23 2dwvA8 TYR 40 HD2 0.03 0.08 0.02 -0.04 7.15 7.25 2dwvA8 TYR 40 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.67 2dwvA8 ARG 41 H 0.25 0.08 -0.32 -0.55 8.46 7.91 2dwvA8 ARG 41 HA 0.24 0.14 0.82 -0.75 4.34 4.79 2dwvA8 ARG 41 HB2 0.11 0.13 0.03 -0.04 1.90 2.12 2dwvA8 ARG 41 HB3 0.13 0.02 0.03 -0.04 1.80 1.93 2dwvA8 ARG 41 HG2 0.14 -0.04 -0.01 -0.04 1.67 1.72 2dwvA8 ARG 41 HG3 0.09 0.06 -0.04 -0.04 1.67 1.74 2dwvA8 ARG 41 HD2 0.12 0.06 -0.06 -0.04 3.22 3.30 2dwvA8 ARG 41 HD3 0.17 -0.20 -0.07 -0.04 3.22 3.08 2dwvA8 HIS 42 H 0.23 0.09 0.11 -0.55 8.41 8.29 2dwvA8 HIS 42 HA -0.53 0.05 0.40 -0.75 4.63 3.79 2dwvA8 HIS 42 HB2 -0.04 -0.06 0.14 -0.04 3.26 3.26 2dwvA8 HIS 42 HB3 -0.13 0.00 0.09 -0.04 3.20 3.12 2dwvA8 HIS 42 HD2 -0.36 -0.08 0.03 -0.04 6.97 6.52 2dwvA8 HIS 42 HE1 -0.19 -0.09 -0.03 -0.04 7.75 7.39 2dwvA8 PRO 43 HA -0.56 0.08 0.46 -0.51 4.44 3.92 2dwvA8 PRO 43 HB2 -1.57 0.09 0.05 -0.04 2.28 0.81 2dwvA8 PRO 43 HB3 -3.14 -0.01 0.08 -0.04 2.02 -1.10 2dwvA8 PRO 43 HG2 -1.18 0.03 -0.03 -0.04 2.03 0.82 2dwvA8 PRO 43 HG3 -1.68 -0.01 0.03 -0.04 2.03 0.33 2dwvA8 PRO 43 HD2 -1.87 0.11 0.20 -0.04 3.68 2.07 2dwvA8 PRO 43 HD3 -1.10 0.12 0.17 -0.04 3.65 2.80 2dwvA8 SER 44 H -0.35 0.15 0.15 -0.55 8.46 7.86 2dwvA8 SER 44 HA -0.15 0.15 0.73 -0.75 4.49 4.48 2dwvA8 SER 44 HB2 -0.07 -0.02 -0.05 -0.04 3.95 3.76 2dwvA8 SER 44 HB3 -0.06 0.05 0.08 -0.04 3.93 3.96 2dwvA8 GLY 45 H -0.07 0.20 0.14 -0.55 8.43 8.15 2dwvA8 GLY 45 HA2 -0.05 0.16 0.80 -0.51 4.01 4.41 2dwvA8 GLY 45 HA3 -0.04 0.03 0.33 -0.51 4.01 3.81 2dwvA8 PRO 46 HA 0.01 0.11 0.39 -0.51 4.44 4.44 2dwvA8 PRO 46 HB2 0.01 0.01 0.01 -0.04 2.28 2.28 2dwvA8 PRO 46 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2dwvA8 PRO 46 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 2dwvA8 PRO 46 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2dwvA8 PRO 46 HD2 -0.00 0.08 0.24 -0.04 3.68 3.95 2dwvA8 PRO 46 HD3 0.02 0.17 0.20 -0.04 3.65 4.01 2dwvA8 SER 47 H -0.01 0.12 -0.15 -0.55 8.46 7.88 2dwvA8 SER 47 HA -0.00 0.19 0.76 -0.75 4.49 4.69 2dwvA8 SER 47 HB2 0.00 0.01 -0.13 -0.04 3.95 3.79 2dwvA8 SER 47 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.86 2dwvA8 SER 48 H -0.00 -0.06 0.16 -0.55 8.46 8.00 2dwvA8 SER 48 HA -0.01 0.10 0.44 -0.75 4.49 4.27 2dwvA8 SER 48 HB2 -0.01 -0.00 -0.08 -0.04 3.95 3.83 2dwvA8 SER 48 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2dwvA8 GLY 49 H -0.00 -0.01 0.10 -0.55 8.43 7.97 2dwvA8 GLY 49 HA2 -0.00 0.04 0.21 -0.51 4.01 3.75 2dwvA8 GLY 49 HA3 -0.00 0.18 0.48 -0.51 4.01 4.16