============================================================================= 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 -2.787 4.475 -99.200 -91.000 TRP6 18 1.020 -8.512 -3.393 2.250 -99.200 -91.000 PHE 26 1.000 2.687 2.737 -8.929 -99.200 -91.000 TYR 29 0.840 -1.551 2.438 -4.477 -99.200 -91.000 TYR 30 0.840 -9.624 2.060 -2.173 -99.200 -91.000 HIS 33 0.900 -1.555 -0.500 7.142 -99.200 -91.000 TYR 40 0.840 -4.270 -1.352 -8.961 -99.200 -91.000 HIS 42 0.900 -14.406 1.487 -0.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA14 GLY 1 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.62 2dwvA14 GLY 1 HA3 -0.01 -0.09 0.18 -0.51 4.01 3.58 2dwvA14 SER 2 H -0.01 0.14 -0.06 -0.55 8.46 7.99 2dwvA14 SER 2 HA -0.00 0.15 0.78 -0.75 4.49 4.66 2dwvA14 SER 2 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.01 2dwvA14 SER 2 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2dwvA14 SER 3 H -0.00 0.44 0.12 -0.55 8.46 8.46 2dwvA14 SER 3 HA -0.00 0.05 0.36 -0.75 4.49 4.15 2dwvA14 SER 3 HB2 -0.01 0.01 -0.13 -0.04 3.95 3.79 2dwvA14 SER 3 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.85 2dwvA14 GLY 4 H -0.00 0.15 -0.01 -0.55 8.43 8.02 2dwvA14 GLY 4 HA2 -0.00 0.18 0.68 -0.51 4.01 4.36 2dwvA14 GLY 4 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 2dwvA14 SER 5 H -0.00 0.31 0.07 -0.55 8.46 8.29 2dwvA14 SER 5 HA -0.00 0.11 0.67 -0.75 4.49 4.51 2dwvA14 SER 5 HB2 -0.00 0.06 0.10 -0.04 3.95 4.06 2dwvA14 SER 5 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 2dwvA14 SER 6 H -0.00 0.07 0.10 -0.55 8.46 8.09 2dwvA14 SER 6 HA -0.00 0.15 0.59 -0.75 4.49 4.47 2dwvA14 SER 6 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.06 2dwvA14 SER 6 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2dwvA14 GLY 7 H -0.00 0.21 0.14 -0.55 8.43 8.23 2dwvA14 GLY 7 HA2 -0.00 0.16 0.60 -0.51 4.01 4.26 2dwvA14 GLY 7 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 2dwvA14 PRO 8 HA 0.00 0.09 0.45 -0.51 4.44 4.47 2dwvA14 PRO 8 HB2 0.00 0.03 -0.03 -0.04 2.28 2.25 2dwvA14 PRO 8 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 2dwvA14 PRO 8 HG2 0.00 0.01 0.10 -0.04 2.03 2.09 2dwvA14 PRO 8 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2dwvA14 PRO 8 HD2 -0.00 0.15 0.26 -0.04 3.68 4.05 2dwvA14 PRO 8 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 2dwvA14 LEU 9 H 0.00 0.25 -0.10 -0.55 8.37 7.97 2dwvA14 LEU 9 HA 0.01 0.17 0.43 -0.75 4.35 4.20 2dwvA14 LEU 9 HB2 0.01 -0.09 0.05 -0.04 1.64 1.57 2dwvA14 LEU 9 HB3 0.01 0.18 0.05 -0.04 1.64 1.85 2dwvA14 LEU 9 HG 0.00 -0.07 -0.07 -0.04 1.64 1.46 2dwvA14 LEU 9 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2dwvA14 LEU 9 HD23 0.01 0.04 -0.17 -0.04 0.89 0.74 2dwvA14 GLU 10 H 0.01 0.22 0.06 -0.55 8.60 8.34 2dwvA14 GLU 10 HA -0.01 0.15 0.35 -0.75 4.29 4.03 2dwvA14 GLU 10 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 2dwvA14 GLU 10 HB3 0.01 -0.00 0.09 -0.04 1.99 2.04 2dwvA14 GLU 10 HG2 -0.02 0.04 0.10 -0.04 2.34 2.42 2dwvA14 GLU 10 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2dwvA14 ARG 11 H -0.01 0.39 -0.97 -0.55 8.46 7.32 2dwvA14 ARG 11 HA -0.02 0.03 0.14 -0.75 4.34 3.74 2dwvA14 ARG 11 HB2 -0.07 0.12 -0.14 -0.04 1.90 1.77 2dwvA14 ARG 11 HB3 -0.05 0.00 0.10 -0.04 1.80 1.81 2dwvA14 ARG 11 HG2 -0.02 -0.00 0.01 -0.04 1.67 1.62 2dwvA14 ARG 11 HG3 -0.02 -0.01 -0.10 -0.04 1.67 1.50 2dwvA14 ARG 11 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.12 2dwvA14 ARG 11 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2dwvA14 GLU 12 H 0.01 -0.03 -0.47 -0.55 8.60 7.56 2dwvA14 GLU 12 HA 0.06 0.10 0.39 -0.75 4.29 4.09 2dwvA14 GLU 12 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 2dwvA14 GLU 12 HB3 0.11 0.03 0.02 -0.04 1.99 2.11 2dwvA14 GLU 12 HG2 0.05 0.15 -0.13 -0.04 2.34 2.37 2dwvA14 GLU 12 HG3 0.02 -0.24 -0.24 -0.04 2.34 1.84 2dwvA14 GLY 13 H 0.08 0.35 0.01 -0.55 8.43 8.32 2dwvA14 GLY 13 HA2 0.06 0.13 0.70 -0.51 4.01 4.39 2dwvA14 GLY 13 HA3 0.04 0.01 0.24 -0.51 4.01 3.78 2dwvA14 LEU 14 H 0.09 0.08 -0.08 -0.55 8.37 7.91 2dwvA14 LEU 14 HA -0.13 0.02 0.45 -0.75 4.35 3.93 2dwvA14 LEU 14 HB2 0.09 -0.02 -0.02 -0.04 1.64 1.65 2dwvA14 LEU 14 HB3 0.08 0.16 -0.07 -0.04 1.64 1.77 2dwvA14 LEU 14 HG 0.08 -0.08 -0.06 -0.04 1.64 1.55 2dwvA14 LEU 14 HD13 0.31 -0.00 -0.34 -0.04 0.93 0.86 2dwvA14 LEU 14 HD23 -0.74 -0.00 -0.00 -0.04 0.89 0.10 2dwvA14 PRO 15 HA 0.02 0.14 0.52 -0.51 4.44 4.61 2dwvA14 PRO 15 HB2 0.08 0.14 0.11 -0.04 2.28 2.57 2dwvA14 PRO 15 HB3 -0.05 0.01 0.15 -0.04 2.02 2.10 2dwvA14 PRO 15 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 2dwvA14 PRO 15 HG3 -0.41 -0.08 0.06 -0.04 2.03 1.56 2dwvA14 PRO 15 HD2 -0.27 0.05 0.19 -0.04 3.68 3.61 2dwvA14 PRO 15 HD3 -0.32 0.09 0.21 -0.04 3.65 3.59 2dwvA14 PRO 16 HA 0.08 0.12 0.51 -0.51 4.44 4.64 2dwvA14 PRO 16 HB2 0.04 0.02 0.05 -0.04 2.28 2.36 2dwvA14 PRO 16 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 2dwvA14 PRO 16 HG2 0.06 0.02 0.10 -0.04 2.03 2.17 2dwvA14 PRO 16 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 2dwvA14 PRO 16 HD2 0.06 0.07 0.25 -0.04 3.68 4.03 2dwvA14 PRO 16 HD3 0.04 0.17 0.22 -0.04 3.65 4.04 2dwvA14 GLY 17 H 0.06 0.17 0.18 -0.55 8.43 8.30 2dwvA14 GLY 17 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 2dwvA14 GLY 17 HA3 0.05 0.07 0.51 -0.51 4.01 4.13 2dwvA14 TRP 18 H 0.30 0.35 -0.51 -0.55 7.97 7.56 2dwvA14 TRP 18 HA 0.07 0.18 1.06 -0.75 4.62 5.18 2dwvA14 TRP 18 HB2 -0.02 0.17 0.03 -0.04 3.23 3.36 2dwvA14 TRP 18 HB3 -0.02 -0.01 0.01 -0.04 3.23 3.16 2dwvA14 TRP 18 HD1 -0.01 0.12 -0.14 -0.04 7.22 7.14 2dwvA14 TRP 18 HE1 -0.02 0.02 -0.07 -0.04 10.20 10.08 2dwvA14 TRP 18 HE3 0.02 0.06 -0.04 -0.04 7.59 7.58 2dwvA14 TRP 18 HZ2 -0.03 0.04 -0.06 -0.04 7.44 7.35 2dwvA14 TRP 18 HZ3 0.04 0.03 -0.29 -0.04 7.13 6.88 2dwvA14 TRP 18 HH2 -0.02 0.02 -0.15 -0.04 7.19 7.00 2dwvA14 GLU 19 H 0.26 0.62 0.39 -0.55 8.60 9.32 2dwvA14 GLU 19 HA 0.17 0.16 0.86 -0.75 4.29 4.73 2dwvA14 GLU 19 HB2 0.19 0.02 -0.22 -0.04 2.09 2.05 2dwvA14 GLU 19 HB3 0.10 -0.03 -0.00 -0.04 1.99 2.01 2dwvA14 GLU 19 HG2 0.09 -0.02 -0.07 -0.04 2.34 2.31 2dwvA14 GLU 19 HG3 0.04 0.08 -0.16 -0.04 2.34 2.26 2dwvA14 ARG 20 H 0.10 0.23 0.19 -0.55 8.46 8.43 2dwvA14 ARG 20 HA -0.05 0.21 0.98 -0.75 4.34 4.74 2dwvA14 ARG 20 HB2 0.27 -0.02 0.01 -0.04 1.90 2.12 2dwvA14 ARG 20 HB3 0.07 -0.02 0.11 -0.04 1.80 1.92 2dwvA14 ARG 20 HG2 -0.12 -0.01 -0.29 -0.04 1.67 1.20 2dwvA14 ARG 20 HG3 -0.37 0.06 -0.02 -0.04 1.67 1.30 2dwvA14 ARG 20 HD2 0.26 -0.02 -0.06 -0.04 3.22 3.36 2dwvA14 ARG 20 HD3 0.08 -0.02 -0.05 -0.04 3.22 3.19 2dwvA14 VAL 21 H -0.41 0.80 0.38 -0.55 8.24 8.46 2dwvA14 VAL 21 HA -0.22 0.14 0.89 -0.75 4.13 4.18 2dwvA14 VAL 21 HB -1.09 0.03 -0.03 -0.04 2.12 0.99 2dwvA14 VAL 21 HG13 -0.39 -0.01 -0.11 -0.04 0.97 0.42 2dwvA14 VAL 21 HG23 -0.12 -0.00 -0.29 -0.04 0.95 0.50 2dwvA14 GLU 22 H -0.18 0.26 0.23 -0.55 8.60 8.36 2dwvA14 GLU 22 HA -0.13 0.23 0.97 -0.75 4.29 4.61 2dwvA14 GLU 22 HB2 -0.02 0.11 0.18 -0.04 2.09 2.32 2dwvA14 GLU 22 HB3 -0.09 -0.01 -0.04 -0.04 1.99 1.81 2dwvA14 GLU 22 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.26 2dwvA14 GLU 22 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.19 2dwvA14 SER 23 H 0.10 0.86 0.36 -0.55 8.46 9.24 2dwvA14 SER 23 HA 0.10 0.14 0.62 -0.75 4.49 4.59 2dwvA14 SER 23 HB2 0.37 0.17 -0.19 -0.04 3.95 4.25 2dwvA14 SER 23 HB3 0.48 -0.18 -0.01 -0.04 3.93 4.19 2dwvA14 SER 24 H 0.05 0.20 0.17 -0.55 8.46 8.34 2dwvA14 SER 24 HA 0.02 0.17 0.56 -0.75 4.49 4.49 2dwvA14 SER 24 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2dwvA14 SER 24 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 2dwvA14 GLU 25 H -0.02 -0.03 -0.15 -0.55 8.60 7.85 2dwvA14 GLU 25 HA -0.23 0.18 0.42 -0.75 4.29 3.90 2dwvA14 GLU 25 HB2 -0.17 -0.03 0.05 -0.04 2.09 1.90 2dwvA14 GLU 25 HB3 -0.47 -0.02 -0.02 -0.04 1.99 1.44 2dwvA14 GLU 25 HG2 -0.33 -0.00 -0.02 -0.04 2.34 1.95 2dwvA14 GLU 25 HG3 -1.10 0.04 -0.04 -0.04 2.34 1.19 2dwvA14 PHE 26 H 0.07 -0.09 -0.39 -0.55 8.34 7.38 2dwvA14 PHE 26 HA 0.07 0.22 0.81 -0.75 4.62 4.97 2dwvA14 PHE 26 HB2 0.30 -0.06 -0.13 -0.04 3.15 3.21 2dwvA14 PHE 26 HB3 0.16 0.04 -0.12 -0.04 3.06 3.09 2dwvA14 PHE 26 HD2 0.09 -0.02 -0.11 -0.04 7.28 7.21 2dwvA14 PHE 26 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.28 2dwvA14 PHE 26 HZ -0.00 0.01 -0.07 -0.04 7.32 7.21 2dwvA14 GLY 27 H 0.26 0.20 0.11 -0.55 8.43 8.46 2dwvA14 GLY 27 HA2 0.09 0.06 0.37 -0.51 4.01 4.03 2dwvA14 GLY 27 HA3 0.13 0.15 0.86 -0.51 4.01 4.65 2dwvA14 THR 28 H 0.19 0.34 0.13 -0.55 8.28 8.39 2dwvA14 THR 28 HA -0.06 0.19 1.03 -0.75 4.39 4.80 2dwvA14 THR 28 HB 0.03 0.01 0.08 -0.04 4.32 4.40 2dwvA14 THR 28 HG23 -0.15 -0.00 -0.03 -0.04 1.22 1.00 2dwvA14 TYR 29 H -0.41 0.81 0.37 -0.55 8.29 8.52 2dwvA14 TYR 29 HA -0.09 0.14 0.72 -0.75 4.56 4.57 2dwvA14 TYR 29 HB2 -0.32 0.02 -0.02 -0.04 3.06 2.70 2dwvA14 TYR 29 HB3 0.05 0.05 -0.26 -0.04 2.98 2.78 2dwvA14 TYR 29 HD2 -0.01 0.01 -0.43 -0.04 7.15 6.67 2dwvA14 TYR 29 HE2 -0.04 -0.04 -0.24 -0.04 6.85 6.49 2dwvA14 TYR 30 H 0.20 0.60 0.38 -0.55 8.29 8.91 2dwvA14 TYR 30 HA 0.13 0.21 1.12 -0.75 4.56 5.27 2dwvA14 TYR 30 HB2 0.26 0.14 0.15 -0.04 3.06 3.56 2dwvA14 TYR 30 HB3 0.44 -0.00 0.09 -0.04 2.98 3.46 2dwvA14 TYR 30 HD2 0.11 0.10 -0.16 -0.04 7.15 7.15 2dwvA14 TYR 30 HE2 0.12 -0.01 -0.19 -0.04 6.85 6.74 2dwvA14 VAL 31 H 0.27 0.61 0.39 -0.55 8.24 8.96 2dwvA14 VAL 31 HA -0.14 0.31 1.06 -0.75 4.13 4.60 2dwvA14 VAL 31 HB -0.13 -0.06 -0.01 -0.04 2.12 1.88 2dwvA14 VAL 31 HG13 -0.37 0.03 -0.15 -0.04 0.97 0.44 2dwvA14 VAL 31 HG23 0.04 -0.01 -0.27 -0.04 0.95 0.67 2dwvA14 ASP 32 H -0.62 0.60 0.31 -0.55 8.40 8.15 2dwvA14 ASP 32 HA -1.63 0.15 0.88 -0.75 4.63 3.27 2dwvA14 ASP 32 HB2 -1.88 0.12 0.03 -0.04 2.71 0.94 2dwvA14 ASP 32 HB3 -0.62 -0.14 0.22 -0.04 2.70 2.12 2dwvA14 HIS 33 H -0.38 0.57 0.31 -0.55 8.41 8.37 2dwvA14 HIS 33 HA -0.19 0.12 0.73 -0.75 4.63 4.54 2dwvA14 HIS 33 HB2 -0.15 0.18 0.24 -0.04 3.26 3.49 2dwvA14 HIS 33 HB3 -0.11 -0.01 0.09 -0.04 3.20 3.13 2dwvA14 HIS 33 HD2 -0.11 0.15 -0.16 -0.04 6.97 6.81 2dwvA14 HIS 33 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.60 2dwvA14 THR 34 H -0.22 0.05 0.01 -0.55 8.28 7.57 2dwvA14 THR 34 HA -0.04 0.15 0.52 -0.75 4.39 4.27 2dwvA14 THR 34 HB -0.07 -0.05 0.10 -0.04 4.32 4.25 2dwvA14 THR 34 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 2dwvA14 ASN 35 H -0.21 -0.09 -0.24 -0.55 8.53 7.44 2dwvA14 ASN 35 HA -0.06 0.23 0.71 -0.75 4.76 4.89 2dwvA14 ASN 35 HB2 -0.11 -0.06 -0.03 -0.04 2.88 2.63 2dwvA14 ASN 35 HB3 -0.05 0.05 0.03 -0.04 2.79 2.78 2dwvA14 ASN 35 HD21 0.00 -0.06 -0.07 -0.04 7.03 6.86 2dwvA14 ASN 35 HD22 0.05 0.06 -0.09 -0.04 7.74 7.72 2dwvA14 LYS 36 H -0.21 0.05 -0.20 -0.55 8.42 7.49 2dwvA14 LYS 36 HA -0.23 0.13 0.42 -0.75 4.32 3.89 2dwvA14 LYS 36 HB2 -0.09 0.13 -0.03 -0.04 1.87 1.84 2dwvA14 LYS 36 HB3 -0.10 -0.05 0.17 -0.04 1.79 1.76 2dwvA14 LYS 36 HG2 -0.09 0.03 -0.23 -0.04 1.46 1.14 2dwvA14 LYS 36 HG3 -0.06 -0.02 -0.08 -0.04 1.46 1.26 2dwvA14 LYS 36 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.55 2dwvA14 LYS 36 HD3 -0.16 -0.00 0.07 -0.04 1.68 1.55 2dwvA14 LYS 36 HE2 0.07 -0.08 0.04 -0.04 2.99 2.98 2dwvA14 LYS 36 HE3 0.01 0.03 0.17 -0.04 2.99 3.16 2dwvA14 ARG 37 H -0.27 0.10 0.10 -0.55 8.46 7.83 2dwvA14 ARG 37 HA -0.11 0.19 0.86 -0.75 4.34 4.53 2dwvA14 ARG 37 HB2 -0.09 -0.08 -0.09 -0.04 1.90 1.60 2dwvA14 ARG 37 HB3 -0.04 0.04 0.04 -0.04 1.80 1.80 2dwvA14 ARG 37 HG2 -0.06 0.13 -0.18 -0.04 1.67 1.52 2dwvA14 ARG 37 HG3 -0.08 -0.00 -0.44 -0.04 1.67 1.10 2dwvA14 ARG 37 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2dwvA14 ARG 37 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 2dwvA14 ALA 38 H -0.09 0.22 0.20 -0.55 8.40 8.18 2dwvA14 ALA 38 HA -0.06 0.30 1.00 -0.75 4.34 4.83 2dwvA14 ALA 38 HB3 -0.22 -0.00 0.01 -0.04 1.41 1.15 2dwvA14 GLN 39 H 0.05 0.62 0.35 -0.55 8.47 8.94 2dwvA14 GLN 39 HA -0.04 0.08 0.59 -0.75 4.36 4.25 2dwvA14 GLN 39 HB2 0.14 -0.04 0.06 -0.04 2.15 2.27 2dwvA14 GLN 39 HB3 0.12 0.11 -0.05 -0.04 2.02 2.16 2dwvA14 GLN 39 HG2 0.41 -0.05 -0.19 -0.04 2.40 2.54 2dwvA14 GLN 39 HG3 0.33 0.07 -0.01 -0.04 2.39 2.74 2dwvA14 GLN 39 HE21 -0.09 0.42 -0.28 -0.04 6.97 6.97 2dwvA14 GLN 39 HE22 -0.11 0.05 -0.28 -0.04 7.69 7.31 2dwvA14 TYR 40 H 0.22 0.20 0.12 -0.55 8.29 8.28 2dwvA14 TYR 40 HA 0.20 0.09 0.77 -0.75 4.56 4.87 2dwvA14 TYR 40 HB2 0.09 0.00 0.15 -0.04 3.06 3.26 2dwvA14 TYR 40 HB3 0.12 0.09 0.26 -0.04 2.98 3.41 2dwvA14 TYR 40 HD2 0.09 0.11 0.04 -0.04 7.15 7.35 2dwvA14 TYR 40 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 2dwvA14 ARG 41 H 0.27 0.15 -0.58 -0.55 8.46 7.75 2dwvA14 ARG 41 HA 0.21 0.15 0.77 -0.75 4.34 4.72 2dwvA14 ARG 41 HB2 0.06 0.04 0.06 -0.04 1.90 2.02 2dwvA14 ARG 41 HB3 0.12 0.01 -0.09 -0.04 1.80 1.81 2dwvA14 ARG 41 HG2 0.07 -0.00 -0.17 -0.04 1.67 1.53 2dwvA14 ARG 41 HG3 0.04 0.08 -0.11 -0.04 1.67 1.65 2dwvA14 ARG 41 HD2 0.15 -0.21 -0.06 -0.04 3.22 3.05 2dwvA14 ARG 41 HD3 0.09 0.04 -0.04 -0.04 3.22 3.27 2dwvA14 HIS 42 H 0.06 0.11 0.09 -0.55 8.41 8.12 2dwvA14 HIS 42 HA -0.85 0.09 0.38 -0.75 4.63 3.49 2dwvA14 HIS 42 HB2 -0.20 0.01 0.11 -0.04 3.26 3.15 2dwvA14 HIS 42 HB3 -0.25 0.00 -0.03 -0.04 3.20 2.88 2dwvA14 HIS 42 HD2 -0.56 -0.00 -0.06 -0.04 6.97 6.31 2dwvA14 HIS 42 HE1 -0.17 0.06 -0.18 -0.04 7.75 7.42 2dwvA14 PRO 43 HA -0.64 0.15 0.34 -0.51 4.44 3.78 2dwvA14 PRO 43 HB2 -1.48 0.01 -0.03 -0.04 2.28 0.74 2dwvA14 PRO 43 HB3 -3.16 0.04 0.05 -0.04 2.02 -1.09 2dwvA14 PRO 43 HG2 -1.06 -0.03 0.11 -0.04 2.03 1.01 2dwvA14 PRO 43 HG3 -1.75 0.05 0.07 -0.04 2.03 0.36 2dwvA14 PRO 43 HD2 -1.76 0.06 0.20 -0.04 3.68 2.13 2dwvA14 PRO 43 HD3 -1.30 0.19 0.20 -0.04 3.65 2.70 2dwvA14 SER 44 H -0.31 0.05 -0.13 -0.55 8.46 7.52 2dwvA14 SER 44 HA -0.09 -0.02 0.25 -0.75 4.49 3.87 2dwvA14 SER 44 HB2 -0.09 -0.03 -0.23 -0.04 3.95 3.55 2dwvA14 SER 44 HB3 -0.11 0.22 0.05 -0.04 3.93 4.06 2dwvA14 GLY 45 H -0.37 -0.12 -0.47 -0.55 8.43 6.93 2dwvA14 GLY 45 HA2 -0.14 -0.04 0.31 -0.51 4.01 3.63 2dwvA14 GLY 45 HA3 -0.08 0.15 0.55 -0.51 4.01 4.12 2dwvA14 PRO 46 HA 0.09 0.07 0.42 -0.51 4.44 4.50 2dwvA14 PRO 46 HB2 0.06 0.02 -0.03 -0.04 2.28 2.29 2dwvA14 PRO 46 HB3 0.12 -0.02 0.09 -0.04 2.02 2.17 2dwvA14 PRO 46 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 2dwvA14 PRO 46 HG3 0.06 0.02 0.08 -0.04 2.03 2.16 2dwvA14 PRO 46 HD2 0.00 0.15 0.26 -0.04 3.68 4.05 2dwvA14 PRO 46 HD3 0.05 0.09 0.19 -0.04 3.65 3.94 2dwvA14 SER 47 H 0.00 0.27 -0.00 -0.55 8.46 8.19 2dwvA14 SER 47 HA 0.00 0.14 0.39 -0.75 4.49 4.27 2dwvA14 SER 47 HB2 0.01 -0.05 -0.09 -0.04 3.95 3.77 2dwvA14 SER 47 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2dwvA14 SER 48 H -0.00 0.27 0.17 -0.55 8.46 8.35 2dwvA14 SER 48 HA -0.01 0.10 0.72 -0.75 4.49 4.54 2dwvA14 SER 48 HB2 -0.02 0.18 -0.20 -0.04 3.95 3.87 2dwvA14 SER 48 HB3 -0.01 -0.00 -0.02 -0.04 3.93 3.86 2dwvA14 GLY 49 H -0.01 0.11 0.05 -0.55 8.43 8.04 2dwvA14 GLY 49 HA2 -0.00 0.12 0.27 -0.51 4.01 3.89 2dwvA14 GLY 49 HA3 -0.00 0.09 0.17 -0.51 4.01 3.75