============================================================================= 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 -9.299 -2.431 4.442 -99.200 -91.000 TRP6 18 1.020 -8.610 -3.242 2.291 -99.200 -91.000 PHE 26 1.000 2.709 2.300 -9.205 -99.200 -91.000 TYR 29 0.840 -1.400 1.783 -4.272 -99.200 -91.000 TYR 30 0.840 -9.637 1.927 -2.695 -99.200 -91.000 HIS 33 0.900 -1.188 -0.759 7.538 -99.200 -91.000 TYR 40 0.840 -4.806 -2.289 -9.184 -99.200 -91.000 HIS 42 0.900 -14.412 1.397 -0.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA15 GLY 1 HA2 0.02 -0.05 0.17 -0.51 4.01 3.64 2dwvA15 GLY 1 HA3 0.01 -0.05 0.12 -0.51 4.01 3.58 2dwvA15 SER 2 H 0.01 0.32 0.13 -0.55 8.46 8.37 2dwvA15 SER 2 HA 0.00 0.02 0.41 -0.75 4.49 4.18 2dwvA15 SER 2 HB2 0.01 0.00 -0.10 -0.04 3.95 3.82 2dwvA15 SER 2 HB3 0.00 -0.03 0.12 -0.04 3.93 3.99 2dwvA15 SER 3 H -0.00 0.09 0.13 -0.55 8.46 8.13 2dwvA15 SER 3 HA -0.01 0.04 0.46 -0.75 4.49 4.23 2dwvA15 SER 3 HB2 -0.01 0.03 0.01 -0.04 3.95 3.94 2dwvA15 SER 3 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 2dwvA15 GLY 4 H -0.01 0.12 -0.03 -0.55 8.43 7.96 2dwvA15 GLY 4 HA2 -0.03 0.17 0.63 -0.51 4.01 4.27 2dwvA15 GLY 4 HA3 -0.03 0.05 0.24 -0.51 4.01 3.77 2dwvA15 SER 5 H -0.03 0.15 0.00 -0.55 8.46 8.04 2dwvA15 SER 5 HA -0.03 0.01 0.52 -0.75 4.49 4.23 2dwvA15 SER 5 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.95 2dwvA15 SER 5 HB3 -0.04 0.04 0.15 -0.04 3.93 4.03 2dwvA15 SER 6 H -0.04 0.31 0.34 -0.55 8.46 8.52 2dwvA15 SER 6 HA -0.11 0.02 0.39 -0.75 4.49 4.03 2dwvA15 SER 6 HB2 -0.06 0.08 -0.32 -0.04 3.95 3.61 2dwvA15 SER 6 HB3 -0.04 -0.04 -0.08 -0.04 3.93 3.72 2dwvA15 GLY 7 H -0.13 0.17 0.09 -0.55 8.43 8.02 2dwvA15 GLY 7 HA2 -0.03 0.19 0.83 -0.51 4.01 4.49 2dwvA15 GLY 7 HA3 -0.05 -0.00 0.25 -0.51 4.01 3.70 2dwvA15 PRO 8 HA 0.05 0.06 0.40 -0.51 4.44 4.44 2dwvA15 PRO 8 HB2 0.03 0.05 -0.00 -0.04 2.28 2.32 2dwvA15 PRO 8 HB3 0.03 0.02 0.13 -0.04 2.02 2.15 2dwvA15 PRO 8 HG2 0.01 0.04 0.15 -0.04 2.03 2.18 2dwvA15 PRO 8 HG3 0.01 0.04 0.11 -0.04 2.03 2.14 2dwvA15 PRO 8 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 2dwvA15 PRO 8 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2dwvA15 LEU 9 H 0.01 0.23 -0.09 -0.55 8.37 7.97 2dwvA15 LEU 9 HA 0.10 0.13 0.57 -0.75 4.35 4.40 2dwvA15 LEU 9 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 2dwvA15 LEU 9 HB3 0.08 0.15 0.03 -0.04 1.64 1.86 2dwvA15 LEU 9 HG 0.03 -0.10 0.01 -0.04 1.64 1.54 2dwvA15 LEU 9 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 2dwvA15 LEU 9 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2dwvA15 GLU 10 H 0.05 0.42 0.19 -0.55 8.60 8.71 2dwvA15 GLU 10 HA -0.03 0.10 0.59 -0.75 4.29 4.20 2dwvA15 GLU 10 HB2 -0.25 0.08 -0.04 -0.04 2.09 1.84 2dwvA15 GLU 10 HB3 -0.14 -0.12 0.04 -0.04 1.99 1.73 2dwvA15 GLU 10 HG2 -0.09 0.07 -0.27 -0.04 2.34 2.01 2dwvA15 GLU 10 HG3 -0.17 0.01 -0.07 -0.04 2.34 2.07 2dwvA15 ARG 11 H -0.02 0.14 0.11 -0.55 8.46 8.13 2dwvA15 ARG 11 HA 0.04 0.25 0.80 -0.75 4.34 4.67 2dwvA15 ARG 11 HB2 0.02 0.03 0.15 -0.04 1.90 2.06 2dwvA15 ARG 11 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.75 2dwvA15 ARG 11 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.61 2dwvA15 ARG 11 HG3 0.00 0.02 -0.09 -0.04 1.67 1.56 2dwvA15 ARG 11 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 2dwvA15 ARG 11 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2dwvA15 GLU 12 H -0.04 -0.03 -0.25 -0.55 8.60 7.73 2dwvA15 GLU 12 HA 0.00 0.08 0.52 -0.75 4.29 4.14 2dwvA15 GLU 12 HB2 -0.10 0.13 -0.02 -0.04 2.09 2.06 2dwvA15 GLU 12 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 2dwvA15 GLU 12 HG2 -0.04 -0.01 -0.05 -0.04 2.34 2.21 2dwvA15 GLU 12 HG3 -0.09 -0.08 0.02 -0.04 2.34 2.14 2dwvA15 GLY 13 H 0.02 0.02 0.07 -0.55 8.43 7.99 2dwvA15 GLY 13 HA2 0.07 0.12 0.46 -0.51 4.01 4.15 2dwvA15 GLY 13 HA3 0.05 -0.01 0.32 -0.51 4.01 3.86 2dwvA15 LEU 14 H 0.05 0.12 0.11 -0.55 8.37 8.10 2dwvA15 LEU 14 HA -0.08 0.21 0.70 -0.75 4.35 4.43 2dwvA15 LEU 14 HB2 0.06 -0.06 -0.05 -0.04 1.64 1.54 2dwvA15 LEU 14 HB3 0.03 0.08 -0.08 -0.04 1.64 1.63 2dwvA15 LEU 14 HG 0.01 0.02 -0.36 -0.04 1.64 1.27 2dwvA15 LEU 14 HD13 0.20 -0.01 -0.35 -0.04 0.93 0.73 2dwvA15 LEU 14 HD23 -0.75 0.01 -0.05 -0.04 0.89 0.06 2dwvA15 PRO 15 HA 0.01 0.12 0.43 -0.51 4.44 4.49 2dwvA15 PRO 15 HB2 0.07 0.10 -0.01 -0.04 2.28 2.40 2dwvA15 PRO 15 HB3 -0.05 0.13 -0.06 -0.04 2.02 2.00 2dwvA15 PRO 15 HG2 -0.18 -0.02 -0.08 -0.04 2.03 1.71 2dwvA15 PRO 15 HG3 -0.46 -0.03 -0.21 -0.04 2.03 1.29 2dwvA15 PRO 15 HD2 -0.34 0.05 0.09 -0.04 3.68 3.44 2dwvA15 PRO 15 HD3 -0.30 0.21 -0.03 -0.04 3.65 3.50 2dwvA15 PRO 16 HA 0.07 0.05 0.45 -0.51 4.44 4.50 2dwvA15 PRO 16 HB2 0.04 0.03 0.04 -0.04 2.28 2.35 2dwvA15 PRO 16 HB3 0.04 0.00 0.13 -0.04 2.02 2.15 2dwvA15 PRO 16 HG2 0.06 0.02 0.14 -0.04 2.03 2.21 2dwvA15 PRO 16 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2dwvA15 PRO 16 HD2 0.05 0.14 0.23 -0.04 3.68 4.06 2dwvA15 PRO 16 HD3 0.03 0.10 0.17 -0.04 3.65 3.91 2dwvA15 GLY 17 H 0.06 0.16 0.23 -0.55 8.43 8.33 2dwvA15 GLY 17 HA2 -0.01 0.00 0.38 -0.51 4.01 3.87 2dwvA15 GLY 17 HA3 0.04 0.09 0.60 -0.51 4.01 4.23 2dwvA15 TRP 18 H 0.29 0.39 -0.20 -0.55 7.97 7.90 2dwvA15 TRP 18 HA 0.05 0.11 0.97 -0.75 4.62 5.00 2dwvA15 TRP 18 HB2 -0.06 0.13 0.02 -0.04 3.23 3.29 2dwvA15 TRP 18 HB3 -0.06 0.04 0.08 -0.04 3.23 3.24 2dwvA15 TRP 18 HD1 -0.03 0.10 -0.20 -0.04 7.22 7.06 2dwvA15 TRP 18 HE1 -0.02 -0.01 -0.01 -0.04 10.20 10.11 2dwvA15 TRP 18 HE3 -0.02 0.08 -0.08 -0.04 7.59 7.53 2dwvA15 TRP 18 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.34 2dwvA15 TRP 18 HZ3 0.03 0.09 -0.29 -0.04 7.13 6.92 2dwvA15 TRP 18 HH2 -0.01 0.03 -0.13 -0.04 7.19 7.03 2dwvA15 GLU 19 H 0.30 0.52 0.39 -0.55 8.60 9.27 2dwvA15 GLU 19 HA 0.14 0.15 0.77 -0.75 4.29 4.60 2dwvA15 GLU 19 HB2 0.14 0.04 -0.20 -0.04 2.09 2.03 2dwvA15 GLU 19 HB3 0.07 -0.06 0.01 -0.04 1.99 1.97 2dwvA15 GLU 19 HG2 0.06 -0.02 -0.05 -0.04 2.34 2.29 2dwvA15 GLU 19 HG3 0.02 0.05 -0.13 -0.04 2.34 2.23 2dwvA15 ARG 20 H 0.08 0.26 0.20 -0.55 8.46 8.44 2dwvA15 ARG 20 HA 0.07 0.23 0.96 -0.75 4.34 4.85 2dwvA15 ARG 20 HB2 0.25 0.02 -0.05 -0.04 1.90 2.08 2dwvA15 ARG 20 HB3 0.07 -0.04 0.07 -0.04 1.80 1.87 2dwvA15 ARG 20 HG2 -0.09 0.01 -0.24 -0.04 1.67 1.30 2dwvA15 ARG 20 HG3 -0.13 0.05 -0.03 -0.04 1.67 1.52 2dwvA15 ARG 20 HD2 0.04 0.01 -0.08 -0.04 3.22 3.15 2dwvA15 ARG 20 HD3 0.20 0.04 -0.07 -0.04 3.22 3.36 2dwvA15 VAL 21 H -0.36 0.77 0.34 -0.55 8.24 8.44 2dwvA15 VAL 21 HA -0.16 0.13 0.93 -0.75 4.13 4.28 2dwvA15 VAL 21 HB -1.22 0.02 0.02 -0.04 2.12 0.89 2dwvA15 VAL 21 HG13 -0.18 -0.01 -0.18 -0.04 0.97 0.56 2dwvA15 VAL 21 HG23 -0.17 -0.02 -0.24 -0.04 0.95 0.48 2dwvA15 GLU 22 H -0.08 0.19 0.20 -0.55 8.60 8.36 2dwvA15 GLU 22 HA -0.05 0.25 1.05 -0.75 4.29 4.78 2dwvA15 GLU 22 HB2 -0.00 0.10 0.15 -0.04 2.09 2.30 2dwvA15 GLU 22 HB3 -0.03 0.00 0.05 -0.04 1.99 1.98 2dwvA15 GLU 22 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.35 2dwvA15 GLU 22 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2dwvA15 SER 23 H 0.06 0.94 0.29 -0.55 8.46 9.20 2dwvA15 SER 23 HA 0.08 0.15 0.64 -0.75 4.49 4.61 2dwvA15 SER 23 HB2 0.32 0.14 -0.34 -0.04 3.95 4.03 2dwvA15 SER 23 HB3 0.29 -0.05 -0.23 -0.04 3.93 3.89 2dwvA15 SER 24 H 0.00 -0.06 0.22 -0.55 8.46 8.07 2dwvA15 SER 24 HA -0.01 0.25 0.81 -0.75 4.49 4.79 2dwvA15 SER 24 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.93 2dwvA15 SER 24 HB3 -0.03 0.06 0.06 -0.04 3.93 3.98 2dwvA15 GLU 25 H -0.18 -0.04 0.20 -0.55 8.60 8.03 2dwvA15 GLU 25 HA -0.26 0.17 0.46 -0.75 4.29 3.91 2dwvA15 GLU 25 HB2 -0.49 -0.07 0.17 -0.04 2.09 1.66 2dwvA15 GLU 25 HB3 -1.62 0.07 -0.01 -0.04 1.99 0.39 2dwvA15 GLU 25 HG2 -0.33 0.02 0.03 -0.04 2.34 2.02 2dwvA15 GLU 25 HG3 -0.33 0.06 0.07 -0.04 2.34 2.10 2dwvA15 PHE 26 H -0.17 -0.15 -0.15 -0.55 8.34 7.31 2dwvA15 PHE 26 HA 0.07 0.26 0.69 -0.75 4.62 4.89 2dwvA15 PHE 26 HB2 0.21 -0.02 -0.21 -0.04 3.15 3.08 2dwvA15 PHE 26 HB3 0.11 0.08 -0.06 -0.04 3.06 3.15 2dwvA15 PHE 26 HD2 0.08 0.04 -0.12 -0.04 7.28 7.24 2dwvA15 PHE 26 HE2 0.01 0.03 -0.06 -0.04 7.38 7.31 2dwvA15 PHE 26 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 2dwvA15 GLY 27 H 0.11 -0.18 -0.55 -0.55 8.43 7.27 2dwvA15 GLY 27 HA2 0.06 0.13 0.23 -0.51 4.01 3.92 2dwvA15 GLY 27 HA3 0.10 0.16 0.54 -0.51 4.01 4.30 2dwvA15 THR 28 H 0.17 0.48 0.13 -0.55 8.28 8.52 2dwvA15 THR 28 HA -0.02 0.19 0.75 -0.75 4.39 4.56 2dwvA15 THR 28 HB -0.05 0.01 0.00 -0.04 4.32 4.25 2dwvA15 THR 28 HG23 -0.16 -0.01 0.00 -0.04 1.22 1.01 2dwvA15 TYR 29 H -0.37 0.61 0.34 -0.55 8.29 8.31 2dwvA15 TYR 29 HA -0.26 0.17 0.51 -0.75 4.56 4.22 2dwvA15 TYR 29 HB2 -0.25 0.01 -0.01 -0.04 3.06 2.77 2dwvA15 TYR 29 HB3 -0.11 0.10 -0.08 -0.04 2.98 2.85 2dwvA15 TYR 29 HD2 -0.04 0.03 -0.41 -0.04 7.15 6.68 2dwvA15 TYR 29 HE2 -0.03 -0.04 -0.23 -0.04 6.85 6.51 2dwvA15 TYR 30 H 0.17 0.68 0.34 -0.55 8.29 8.93 2dwvA15 TYR 30 HA 0.07 0.19 1.11 -0.75 4.56 5.17 2dwvA15 TYR 30 HB2 0.28 0.06 0.09 -0.04 3.06 3.46 2dwvA15 TYR 30 HB3 0.32 0.03 0.13 -0.04 2.98 3.42 2dwvA15 TYR 30 HD2 0.06 0.10 -0.20 -0.04 7.15 7.07 2dwvA15 TYR 30 HE2 0.09 0.06 -0.24 -0.04 6.85 6.73 2dwvA15 VAL 31 H 0.23 0.51 0.30 -0.55 8.24 8.73 2dwvA15 VAL 31 HA -0.06 0.26 1.08 -0.75 4.13 4.65 2dwvA15 VAL 31 HB -0.05 -0.05 -0.01 -0.04 2.12 1.96 2dwvA15 VAL 31 HG13 -0.27 0.02 -0.21 -0.04 0.97 0.46 2dwvA15 VAL 31 HG23 0.12 -0.01 -0.31 -0.04 0.95 0.71 2dwvA15 ASP 32 H -0.51 0.81 0.34 -0.55 8.40 8.49 2dwvA15 ASP 32 HA -1.62 0.13 0.88 -0.75 4.63 3.27 2dwvA15 ASP 32 HB2 -1.81 0.10 0.04 -0.04 2.71 1.00 2dwvA15 ASP 32 HB3 -0.57 -0.08 0.23 -0.04 2.70 2.24 2dwvA15 HIS 33 H -0.34 0.46 0.24 -0.55 8.41 8.22 2dwvA15 HIS 33 HA -0.19 0.10 0.54 -0.75 4.63 4.33 2dwvA15 HIS 33 HB2 -0.18 0.28 0.24 -0.04 3.26 3.56 2dwvA15 HIS 33 HB3 -0.12 0.01 0.04 -0.04 3.20 3.09 2dwvA15 HIS 33 HD2 -0.12 0.09 -0.09 -0.04 6.97 6.81 2dwvA15 HIS 33 HE1 -0.05 -0.01 -0.02 -0.04 7.75 7.63 2dwvA15 THR 34 H -0.22 0.07 -0.11 -0.55 8.28 7.46 2dwvA15 THR 34 HA -0.04 0.12 0.38 -0.75 4.39 4.09 2dwvA15 THR 34 HB -0.08 -0.04 0.04 -0.04 4.32 4.20 2dwvA15 THR 34 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.17 2dwvA15 ASN 35 H -0.18 -0.01 -0.26 -0.55 8.53 7.54 2dwvA15 ASN 35 HA -0.06 0.23 0.74 -0.75 4.76 4.92 2dwvA15 ASN 35 HB2 -0.09 -0.06 -0.03 -0.04 2.88 2.66 2dwvA15 ASN 35 HB3 -0.04 0.04 0.05 -0.04 2.79 2.80 2dwvA15 ASN 35 HD21 -0.02 -0.08 -0.09 -0.04 7.03 6.79 2dwvA15 ASN 35 HD22 0.02 0.05 -0.12 -0.04 7.74 7.65 2dwvA15 LYS 36 H -0.18 0.08 -0.19 -0.55 8.42 7.58 2dwvA15 LYS 36 HA -0.23 0.07 0.38 -0.75 4.32 3.78 2dwvA15 LYS 36 HB2 -0.09 0.11 -0.07 -0.04 1.87 1.78 2dwvA15 LYS 36 HB3 -0.11 -0.05 0.17 -0.04 1.79 1.76 2dwvA15 LYS 36 HG2 -0.09 0.12 -0.09 -0.04 1.46 1.35 2dwvA15 LYS 36 HG3 -0.07 -0.03 -0.04 -0.04 1.46 1.28 2dwvA15 LYS 36 HD2 -0.12 -0.05 0.01 -0.04 1.69 1.49 2dwvA15 LYS 36 HD3 -0.25 -0.01 0.05 -0.04 1.68 1.43 2dwvA15 LYS 36 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2dwvA15 LYS 36 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 2dwvA15 ARG 37 H -0.24 0.21 0.08 -0.55 8.46 7.96 2dwvA15 ARG 37 HA -0.10 0.19 0.85 -0.75 4.34 4.53 2dwvA15 ARG 37 HB2 -0.10 -0.12 -0.04 -0.04 1.90 1.60 2dwvA15 ARG 37 HB3 -0.03 0.06 -0.01 -0.04 1.80 1.78 2dwvA15 ARG 37 HG2 -0.05 0.07 -0.03 -0.04 1.67 1.61 2dwvA15 ARG 37 HG3 -0.07 0.14 -0.33 -0.04 1.67 1.37 2dwvA15 ARG 37 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 2dwvA15 ARG 37 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 2dwvA15 ALA 38 H -0.08 0.23 0.19 -0.55 8.40 8.19 2dwvA15 ALA 38 HA 0.00 0.25 1.04 -0.75 4.34 4.87 2dwvA15 ALA 38 HB3 -0.16 -0.00 -0.02 -0.04 1.41 1.19 2dwvA15 GLN 39 H 0.15 0.80 0.39 -0.55 8.47 9.26 2dwvA15 GLN 39 HA -0.08 0.06 0.67 -0.75 4.36 4.26 2dwvA15 GLN 39 HB2 0.16 -0.09 0.10 -0.04 2.15 2.29 2dwvA15 GLN 39 HB3 0.14 0.08 -0.07 -0.04 2.02 2.12 2dwvA15 GLN 39 HG2 0.51 -0.08 -0.17 -0.04 2.40 2.62 2dwvA15 GLN 39 HG3 0.35 0.19 -0.04 -0.04 2.39 2.85 2dwvA15 GLN 39 HE21 -0.02 0.58 -0.35 -0.04 6.97 7.14 2dwvA15 GLN 39 HE22 -0.03 -0.03 -0.26 -0.04 7.69 7.33 2dwvA15 TYR 40 H 0.15 0.16 0.19 -0.55 8.29 8.23 2dwvA15 TYR 40 HA 0.13 0.08 0.61 -0.75 4.56 4.63 2dwvA15 TYR 40 HB2 0.09 -0.01 0.06 -0.04 3.06 3.16 2dwvA15 TYR 40 HB3 0.08 0.07 0.16 -0.04 2.98 3.25 2dwvA15 TYR 40 HD2 0.06 0.09 0.11 -0.04 7.15 7.37 2dwvA15 TYR 40 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 2dwvA15 ARG 41 H 0.27 -0.03 -0.16 -0.55 8.46 7.99 2dwvA15 ARG 41 HA 0.23 0.23 0.81 -0.75 4.34 4.85 2dwvA15 ARG 41 HB2 0.07 0.17 -0.05 -0.04 1.90 2.05 2dwvA15 ARG 41 HB3 0.12 -0.01 0.06 -0.04 1.80 1.93 2dwvA15 ARG 41 HG2 0.14 -0.06 0.00 -0.04 1.67 1.71 2dwvA15 ARG 41 HG3 0.09 0.05 -0.04 -0.04 1.67 1.72 2dwvA15 ARG 41 HD2 0.13 0.06 0.00 -0.04 3.22 3.37 2dwvA15 ARG 41 HD3 0.23 -0.17 0.04 -0.04 3.22 3.29 2dwvA15 HIS 42 H 0.12 0.21 0.12 -0.55 8.41 8.32 2dwvA15 HIS 42 HA -1.02 0.05 0.40 -0.75 4.63 3.31 2dwvA15 HIS 42 HB2 -0.23 -0.02 0.07 -0.04 3.26 3.04 2dwvA15 HIS 42 HB3 -0.20 0.01 0.10 -0.04 3.20 3.06 2dwvA15 HIS 42 HD2 -0.29 -0.02 -0.05 -0.04 6.97 6.57 2dwvA15 HIS 42 HE1 -0.23 -0.06 -0.09 -0.04 7.75 7.33 2dwvA15 PRO 43 HA -0.62 0.10 0.34 -0.51 4.44 3.74 2dwvA15 PRO 43 HB2 -1.65 -0.15 0.09 -0.04 2.28 0.53 2dwvA15 PRO 43 HB3 -3.26 0.04 0.06 -0.04 2.02 -1.18 2dwvA15 PRO 43 HG2 -1.14 0.06 -0.09 -0.04 2.03 0.82 2dwvA15 PRO 43 HG3 -1.68 0.01 0.02 -0.04 2.03 0.33 2dwvA15 PRO 43 HD2 -2.00 0.10 0.14 -0.04 3.68 1.88 2dwvA15 PRO 43 HD3 -1.22 0.17 0.15 -0.04 3.65 2.70 2dwvA15 SER 44 H -0.42 -0.11 0.14 -0.55 8.46 7.52 2dwvA15 SER 44 HA -0.13 0.24 0.67 -0.75 4.49 4.51 2dwvA15 SER 44 HB2 -0.09 0.05 -0.18 -0.04 3.95 3.69 2dwvA15 SER 44 HB3 -0.07 -0.02 0.00 -0.04 3.93 3.80 2dwvA15 GLY 45 H -0.18 -0.18 0.11 -0.55 8.43 7.64 2dwvA15 GLY 45 HA2 0.07 -0.02 0.30 -0.51 4.01 3.85 2dwvA15 GLY 45 HA3 -0.04 0.06 0.30 -0.51 4.01 3.82 2dwvA15 PRO 46 HA 0.02 0.10 0.56 -0.51 4.44 4.61 2dwvA15 PRO 46 HB2 0.02 0.02 0.08 -0.04 2.28 2.36 2dwvA15 PRO 46 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 2dwvA15 PRO 46 HG2 0.03 0.04 0.20 -0.04 2.03 2.26 2dwvA15 PRO 46 HG3 0.05 0.02 0.12 -0.04 2.03 2.18 2dwvA15 PRO 46 HD2 0.04 0.17 0.24 -0.04 3.68 4.09 2dwvA15 PRO 46 HD3 0.08 0.07 0.20 -0.04 3.65 3.96 2dwvA15 SER 47 H 0.01 0.25 0.19 -0.55 8.46 8.37 2dwvA15 SER 47 HA -0.01 0.13 0.46 -0.75 4.49 4.31 2dwvA15 SER 47 HB2 0.01 0.01 -0.00 -0.04 3.95 3.92 2dwvA15 SER 47 HB3 0.00 -0.14 0.17 -0.04 3.93 3.92 2dwvA15 SER 48 H -0.00 0.08 0.12 -0.55 8.46 8.10 2dwvA15 SER 48 HA -0.00 0.07 0.42 -0.75 4.49 4.23 2dwvA15 SER 48 HB2 -0.01 0.01 0.11 -0.04 3.95 4.03 2dwvA15 SER 48 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 2dwvA15 GLY 49 H 0.01 0.11 0.06 -0.55 8.43 8.06 2dwvA15 GLY 49 HA2 0.01 0.14 0.34 -0.51 4.01 3.98 2dwvA15 GLY 49 HA3 0.01 0.09 0.19 -0.51 4.01 3.79