============================================================================= 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 -9.245 -2.469 4.477 -99.200 -91.000 TRP6 18 1.020 -8.557 -3.211 2.296 -99.200 -91.000 PHE 26 1.000 2.985 2.665 -8.836 -99.200 -91.000 TYR 29 0.840 -1.491 1.644 -4.332 -99.200 -91.000 TYR 30 0.840 -9.513 1.705 -3.010 -99.200 -91.000 HIS 33 0.900 -1.392 -0.971 7.698 -99.200 -91.000 TYR 40 0.840 -4.598 -2.041 -9.066 -99.200 -91.000 HIS 42 0.900 -14.494 1.850 -0.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA19 GLY 1 HA2 0.03 -0.04 0.13 -0.51 4.01 3.62 2dwvA19 GLY 1 HA3 0.02 -0.06 0.13 -0.51 4.01 3.60 2dwvA19 SER 2 H 0.02 0.15 0.03 -0.55 8.46 8.11 2dwvA19 SER 2 HA 0.02 0.09 0.45 -0.75 4.49 4.30 2dwvA19 SER 2 HB2 0.03 0.13 -0.22 -0.04 3.95 3.85 2dwvA19 SER 2 HB3 0.03 -0.08 -0.00 -0.04 3.93 3.83 2dwvA19 SER 3 H 0.01 0.34 0.11 -0.55 8.46 8.37 2dwvA19 SER 3 HA 0.01 0.07 0.78 -0.75 4.49 4.59 2dwvA19 SER 3 HB2 0.01 0.01 -0.10 -0.04 3.95 3.83 2dwvA19 SER 3 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 2dwvA19 GLY 4 H 0.01 0.06 0.08 -0.55 8.43 8.04 2dwvA19 GLY 4 HA2 0.00 -0.04 0.35 -0.51 4.01 3.81 2dwvA19 GLY 4 HA3 0.00 0.15 0.61 -0.51 4.01 4.26 2dwvA19 SER 5 H 0.00 0.03 0.13 -0.55 8.46 8.08 2dwvA19 SER 5 HA 0.01 0.12 0.54 -0.75 4.49 4.40 2dwvA19 SER 5 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2dwvA19 SER 5 HB3 0.01 0.05 0.11 -0.04 3.93 4.05 2dwvA19 SER 6 H 0.01 0.29 0.20 -0.55 8.46 8.41 2dwvA19 SER 6 HA -0.00 0.05 0.55 -0.75 4.49 4.33 2dwvA19 SER 6 HB2 0.01 0.11 -0.24 -0.04 3.95 3.78 2dwvA19 SER 6 HB3 0.02 0.06 -0.05 -0.04 3.93 3.93 2dwvA19 GLY 7 H 0.00 0.05 0.08 -0.55 8.43 8.02 2dwvA19 GLY 7 HA2 0.02 0.10 0.46 -0.51 4.01 4.07 2dwvA19 GLY 7 HA3 0.02 -0.03 0.28 -0.51 4.01 3.77 2dwvA19 PRO 8 HA 0.05 0.11 0.48 -0.51 4.44 4.58 2dwvA19 PRO 8 HB2 0.05 0.07 0.06 -0.04 2.28 2.42 2dwvA19 PRO 8 HB3 0.03 0.01 0.14 -0.04 2.02 2.15 2dwvA19 PRO 8 HG2 0.05 0.08 0.21 -0.04 2.03 2.32 2dwvA19 PRO 8 HG3 0.03 0.03 0.13 -0.04 2.03 2.17 2dwvA19 PRO 8 HD2 0.03 0.06 0.22 -0.04 3.68 3.94 2dwvA19 PRO 8 HD3 0.02 0.13 0.22 -0.04 3.65 3.98 2dwvA19 LEU 9 H 0.09 0.27 0.09 -0.55 8.37 8.27 2dwvA19 LEU 9 HA 0.24 0.01 0.40 -0.75 4.35 4.24 2dwvA19 LEU 9 HB2 0.29 0.01 0.04 -0.04 1.64 1.94 2dwvA19 LEU 9 HB3 0.23 0.35 0.14 -0.04 1.64 2.32 2dwvA19 LEU 9 HG 0.09 -0.13 -0.03 -0.04 1.64 1.53 2dwvA19 LEU 9 HD13 0.09 -0.01 -0.20 -0.04 0.93 0.76 2dwvA19 LEU 9 HD23 0.08 0.02 -0.02 -0.04 0.89 0.94 2dwvA19 GLU 10 H 0.29 0.16 0.10 -0.55 8.60 8.59 2dwvA19 GLU 10 HA 0.08 0.20 0.81 -0.75 4.29 4.62 2dwvA19 GLU 10 HB2 0.01 -0.02 0.02 -0.04 2.09 2.05 2dwvA19 GLU 10 HB3 -0.08 -0.13 0.09 -0.04 1.99 1.84 2dwvA19 GLU 10 HG2 -0.07 0.03 -0.03 -0.04 2.34 2.24 2dwvA19 GLU 10 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 2dwvA19 ARG 11 H 0.04 0.09 0.13 -0.55 8.46 8.16 2dwvA19 ARG 11 HA 0.17 0.24 0.78 -0.75 4.34 4.78 2dwvA19 ARG 11 HB2 0.06 0.03 0.11 -0.04 1.90 2.06 2dwvA19 ARG 11 HB3 0.07 0.03 -0.13 -0.04 1.80 1.73 2dwvA19 ARG 11 HG2 0.02 -0.07 0.03 -0.04 1.67 1.61 2dwvA19 ARG 11 HG3 0.02 0.01 -0.17 -0.04 1.67 1.49 2dwvA19 ARG 11 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 2dwvA19 ARG 11 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 2dwvA19 GLU 12 H -0.09 -0.06 -0.00 -0.55 8.60 7.90 2dwvA19 GLU 12 HA -0.02 0.05 0.35 -0.75 4.29 3.91 2dwvA19 GLU 12 HB2 -0.64 -0.01 -0.04 -0.04 2.09 1.36 2dwvA19 GLU 12 HB3 -0.17 0.06 0.05 -0.04 1.99 1.90 2dwvA19 GLU 12 HG2 -0.16 -0.15 0.07 -0.04 2.34 2.07 2dwvA19 GLU 12 HG3 -0.23 0.07 0.01 -0.04 2.34 2.16 2dwvA19 GLY 13 H 0.01 0.05 0.12 -0.55 8.43 8.07 2dwvA19 GLY 13 HA2 0.08 0.05 0.42 -0.51 4.01 4.05 2dwvA19 GLY 13 HA3 0.04 0.01 0.33 -0.51 4.01 3.88 2dwvA19 LEU 14 H 0.10 0.09 0.17 -0.55 8.37 8.19 2dwvA19 LEU 14 HA 0.04 0.06 0.49 -0.75 4.35 4.19 2dwvA19 LEU 14 HB2 0.09 -0.04 0.04 -0.04 1.64 1.69 2dwvA19 LEU 14 HB3 0.09 0.09 -0.04 -0.04 1.64 1.74 2dwvA19 LEU 14 HG 0.05 0.12 -0.06 -0.04 1.64 1.70 2dwvA19 LEU 14 HD13 0.16 -0.01 -0.18 -0.04 0.93 0.87 2dwvA19 LEU 14 HD23 -0.56 -0.02 -0.07 -0.04 0.89 0.20 2dwvA19 PRO 15 HA 0.05 0.12 0.44 -0.51 4.44 4.54 2dwvA19 PRO 15 HB2 0.12 0.11 0.00 -0.04 2.28 2.47 2dwvA19 PRO 15 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2dwvA19 PRO 15 HG2 0.16 -0.06 -0.04 -0.04 2.03 2.05 2dwvA19 PRO 15 HG3 -0.24 0.09 -0.02 -0.04 2.03 1.82 2dwvA19 PRO 15 HD2 -0.19 0.04 0.14 -0.04 3.68 3.63 2dwvA19 PRO 15 HD3 -0.14 0.14 0.12 -0.04 3.65 3.73 2dwvA19 PRO 16 HA 0.07 0.07 0.47 -0.51 4.44 4.54 2dwvA19 PRO 16 HB2 0.03 0.03 0.05 -0.04 2.28 2.35 2dwvA19 PRO 16 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2dwvA19 PRO 16 HG2 0.05 0.03 0.16 -0.04 2.03 2.23 2dwvA19 PRO 16 HG3 0.04 0.04 0.11 -0.04 2.03 2.17 2dwvA19 PRO 16 HD2 0.07 0.09 0.22 -0.04 3.68 4.02 2dwvA19 PRO 16 HD3 0.05 0.16 0.21 -0.04 3.65 4.02 2dwvA19 GLY 17 H 0.06 0.22 0.18 -0.55 8.43 8.35 2dwvA19 GLY 17 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.79 2dwvA19 GLY 17 HA3 0.03 0.13 0.75 -0.51 4.01 4.41 2dwvA19 TRP 18 H 0.34 0.37 -0.20 -0.55 7.97 7.93 2dwvA19 TRP 18 HA 0.07 0.16 0.80 -0.75 4.62 4.89 2dwvA19 TRP 18 HB2 -0.01 0.13 0.07 -0.04 3.23 3.39 2dwvA19 TRP 18 HB3 -0.01 -0.00 -0.02 -0.04 3.23 3.15 2dwvA19 TRP 18 HD1 0.00 0.04 -0.12 -0.04 7.22 7.10 2dwvA19 TRP 18 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.16 2dwvA19 TRP 18 HE3 0.03 0.03 -0.10 -0.04 7.59 7.51 2dwvA19 TRP 18 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.40 2dwvA19 TRP 18 HZ3 0.05 0.02 -0.33 -0.04 7.13 6.83 2dwvA19 TRP 18 HH2 -0.02 0.05 -0.12 -0.04 7.19 7.07 2dwvA19 GLU 19 H 0.24 0.49 0.38 -0.55 8.60 9.16 2dwvA19 GLU 19 HA 0.13 0.14 0.88 -0.75 4.29 4.68 2dwvA19 GLU 19 HB2 0.12 0.05 -0.16 -0.04 2.09 2.06 2dwvA19 GLU 19 HB3 0.04 -0.05 0.06 -0.04 1.99 2.00 2dwvA19 GLU 19 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.24 2dwvA19 GLU 19 HG3 -0.00 0.09 -0.17 -0.04 2.34 2.22 2dwvA19 ARG 20 H 0.05 0.19 0.19 -0.55 8.46 8.35 2dwvA19 ARG 20 HA -0.06 0.22 1.06 -0.75 4.34 4.81 2dwvA19 ARG 20 HB2 0.12 -0.01 0.04 -0.04 1.90 2.01 2dwvA19 ARG 20 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 2dwvA19 ARG 20 HG2 -0.18 0.01 -0.23 -0.04 1.67 1.23 2dwvA19 ARG 20 HG3 -0.39 0.09 0.03 -0.04 1.67 1.36 2dwvA19 ARG 20 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 2dwvA19 ARG 20 HD3 0.14 0.02 -0.02 -0.04 3.22 3.32 2dwvA19 VAL 21 H -0.41 0.79 0.33 -0.55 8.24 8.41 2dwvA19 VAL 21 HA -0.22 0.13 0.88 -0.75 4.13 4.17 2dwvA19 VAL 21 HB -1.60 -0.04 -0.05 -0.04 2.12 0.39 2dwvA19 VAL 21 HG13 -0.27 0.00 -0.12 -0.04 0.97 0.54 2dwvA19 VAL 21 HG23 -0.29 0.02 -0.27 -0.04 0.95 0.38 2dwvA19 GLU 22 H -0.12 0.24 0.20 -0.55 8.60 8.38 2dwvA19 GLU 22 HA -0.05 0.30 0.96 -0.75 4.29 4.75 2dwvA19 GLU 22 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 2dwvA19 GLU 22 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.91 2dwvA19 GLU 22 HG2 -0.04 -0.02 0.08 -0.04 2.34 2.32 2dwvA19 GLU 22 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.21 2dwvA19 SER 23 H 0.06 0.87 0.24 -0.55 8.46 9.09 2dwvA19 SER 23 HA 0.06 0.14 0.67 -0.75 4.49 4.61 2dwvA19 SER 23 HB2 0.30 0.19 -0.32 -0.04 3.95 4.08 2dwvA19 SER 23 HB3 0.29 -0.16 -0.05 -0.04 3.93 3.97 2dwvA19 SER 24 H 0.00 0.20 0.15 -0.55 8.46 8.27 2dwvA19 SER 24 HA -0.02 0.17 0.51 -0.75 4.49 4.40 2dwvA19 SER 24 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.94 2dwvA19 SER 24 HB3 -0.04 0.06 0.12 -0.04 3.93 4.03 2dwvA19 GLU 25 H -0.15 -0.11 -0.29 -0.55 8.60 7.51 2dwvA19 GLU 25 HA -0.25 0.24 0.74 -0.75 4.29 4.26 2dwvA19 GLU 25 HB2 -0.33 -0.01 0.00 -0.04 2.09 1.71 2dwvA19 GLU 25 HB3 -1.02 -0.07 0.05 -0.04 1.99 0.91 2dwvA19 GLU 25 HG2 -0.70 -0.00 -0.05 -0.04 2.34 1.55 2dwvA19 GLU 25 HG3 -0.86 0.05 -0.15 -0.04 2.34 1.34 2dwvA19 PHE 26 H -0.25 -0.10 -0.09 -0.55 8.34 7.36 2dwvA19 PHE 26 HA 0.07 0.21 0.55 -0.75 4.62 4.70 2dwvA19 PHE 26 HB2 0.29 -0.03 -0.14 -0.04 3.15 3.23 2dwvA19 PHE 26 HB3 0.13 0.06 -0.04 -0.04 3.06 3.17 2dwvA19 PHE 26 HD2 0.09 0.03 -0.09 -0.04 7.28 7.28 2dwvA19 PHE 26 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 2dwvA19 PHE 26 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 2dwvA19 GLY 27 H 0.10 0.18 -0.17 -0.55 8.43 8.00 2dwvA19 GLY 27 HA2 0.05 0.10 0.36 -0.51 4.01 4.01 2dwvA19 GLY 27 HA3 0.09 0.13 0.60 -0.51 4.01 4.31 2dwvA19 THR 28 H 0.18 0.40 0.13 -0.55 8.28 8.44 2dwvA19 THR 28 HA -0.03 0.20 0.85 -0.75 4.39 4.67 2dwvA19 THR 28 HB 0.01 0.00 0.06 -0.04 4.32 4.35 2dwvA19 THR 28 HG23 -0.16 0.00 -0.01 -0.04 1.22 1.01 2dwvA19 TYR 29 H -0.31 0.65 0.31 -0.55 8.29 8.38 2dwvA19 TYR 29 HA -0.13 0.19 0.75 -0.75 4.56 4.62 2dwvA19 TYR 29 HB2 -0.18 0.10 0.15 -0.04 3.06 3.09 2dwvA19 TYR 29 HB3 0.12 0.06 -0.14 -0.04 2.98 2.98 2dwvA19 TYR 29 HD2 0.01 0.05 -0.28 -0.04 7.15 6.89 2dwvA19 TYR 29 HE2 -0.01 -0.05 -0.20 -0.04 6.85 6.55 2dwvA19 TYR 30 H 0.31 0.74 0.45 -0.55 8.29 9.24 2dwvA19 TYR 30 HA 0.10 0.21 1.09 -0.75 4.56 5.20 2dwvA19 TYR 30 HB2 0.28 0.03 0.03 -0.04 3.06 3.36 2dwvA19 TYR 30 HB3 0.34 -0.02 0.03 -0.04 2.98 3.30 2dwvA19 TYR 30 HD2 0.04 0.03 -0.18 -0.04 7.15 7.00 2dwvA19 TYR 30 HE2 0.07 0.13 -0.31 -0.04 6.85 6.69 2dwvA19 VAL 31 H 0.25 0.62 0.39 -0.55 8.24 8.95 2dwvA19 VAL 31 HA -0.07 0.24 1.08 -0.75 4.13 4.63 2dwvA19 VAL 31 HB -0.10 -0.03 0.04 -0.04 2.12 1.99 2dwvA19 VAL 31 HG13 -0.26 0.01 -0.21 -0.04 0.97 0.46 2dwvA19 VAL 31 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.75 2dwvA19 ASP 32 H -0.55 0.76 0.35 -0.55 8.40 8.41 2dwvA19 ASP 32 HA -2.01 0.09 0.73 -0.75 4.63 2.69 2dwvA19 ASP 32 HB2 -1.33 0.14 0.09 -0.04 2.71 1.57 2dwvA19 ASP 32 HB3 -0.50 -0.00 0.30 -0.04 2.70 2.47 2dwvA19 HIS 33 H -0.46 0.31 0.13 -0.55 8.41 7.85 2dwvA19 HIS 33 HA -0.21 0.12 0.63 -0.75 4.63 4.41 2dwvA19 HIS 33 HB2 -0.20 0.21 0.19 -0.04 3.26 3.42 2dwvA19 HIS 33 HB3 -0.13 -0.00 0.06 -0.04 3.20 3.09 2dwvA19 HIS 33 HD2 -0.12 0.23 0.04 -0.04 6.97 7.07 2dwvA19 HIS 33 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.63 2dwvA19 THR 34 H -0.23 0.01 -0.15 -0.55 8.28 7.36 2dwvA19 THR 34 HA -0.03 0.15 0.48 -0.75 4.39 4.23 2dwvA19 THR 34 HB -0.04 -0.04 0.08 -0.04 4.32 4.28 2dwvA19 THR 34 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 2dwvA19 ASN 35 H -0.14 -0.03 -0.12 -0.55 8.53 7.70 2dwvA19 ASN 35 HA -0.05 0.22 0.68 -0.75 4.76 4.86 2dwvA19 ASN 35 HB2 -0.06 -0.03 -0.05 -0.04 2.88 2.71 2dwvA19 ASN 35 HB3 -0.03 0.05 0.05 -0.04 2.79 2.82 2dwvA19 ASN 35 HD21 -0.02 -0.09 -0.03 -0.04 7.03 6.85 2dwvA19 ASN 35 HD22 0.03 0.04 -0.07 -0.04 7.74 7.70 2dwvA19 LYS 36 H -0.17 0.03 -0.23 -0.55 8.42 7.50 2dwvA19 LYS 36 HA -0.22 0.13 0.40 -0.75 4.32 3.88 2dwvA19 LYS 36 HB2 -0.08 0.14 0.08 -0.04 1.87 1.97 2dwvA19 LYS 36 HB3 -0.11 -0.05 0.16 -0.04 1.79 1.74 2dwvA19 LYS 36 HG2 -0.08 0.05 -0.21 -0.04 1.46 1.18 2dwvA19 LYS 36 HG3 -0.07 -0.03 -0.05 -0.04 1.46 1.27 2dwvA19 LYS 36 HD2 -0.14 -0.05 0.00 -0.04 1.69 1.46 2dwvA19 LYS 36 HD3 -0.24 0.01 0.05 -0.04 1.68 1.46 2dwvA19 LYS 36 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2dwvA19 LYS 36 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.89 2dwvA19 ARG 37 H -0.23 0.23 0.17 -0.55 8.46 8.08 2dwvA19 ARG 37 HA -0.10 0.17 0.83 -0.75 4.34 4.50 2dwvA19 ARG 37 HB2 -0.07 -0.10 -0.01 -0.04 1.90 1.68 2dwvA19 ARG 37 HB3 -0.03 0.09 0.02 -0.04 1.80 1.84 2dwvA19 ARG 37 HG2 -0.05 0.12 -0.11 -0.04 1.67 1.58 2dwvA19 ARG 37 HG3 -0.07 -0.04 -0.58 -0.04 1.67 0.93 2dwvA19 ARG 37 HD2 -0.00 -0.06 -0.07 -0.04 3.22 3.05 2dwvA19 ARG 37 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.18 2dwvA19 ALA 38 H -0.09 0.19 0.19 -0.55 8.40 8.15 2dwvA19 ALA 38 HA -0.00 0.23 1.03 -0.75 4.34 4.85 2dwvA19 ALA 38 HB3 -0.17 -0.01 0.05 -0.04 1.41 1.25 2dwvA19 GLN 39 H 0.13 0.72 0.45 -0.55 8.47 9.22 2dwvA19 GLN 39 HA -0.11 0.11 0.67 -0.75 4.36 4.28 2dwvA19 GLN 39 HB2 0.12 -0.05 0.12 -0.04 2.15 2.30 2dwvA19 GLN 39 HB3 0.13 0.11 -0.12 -0.04 2.02 2.09 2dwvA19 GLN 39 HG2 0.49 -0.04 -0.12 -0.04 2.40 2.69 2dwvA19 GLN 39 HG3 0.27 0.05 -0.13 -0.04 2.39 2.54 2dwvA19 GLN 39 HE21 -0.25 0.47 -0.25 -0.04 6.97 6.91 2dwvA19 GLN 39 HE22 -0.22 0.01 -0.25 -0.04 7.69 7.19 2dwvA19 TYR 40 H 0.17 0.18 0.17 -0.55 8.29 8.26 2dwvA19 TYR 40 HA 0.28 0.13 0.81 -0.75 4.56 5.02 2dwvA19 TYR 40 HB2 0.11 0.01 0.14 -0.04 3.06 3.27 2dwvA19 TYR 40 HB3 0.14 0.09 0.26 -0.04 2.98 3.43 2dwvA19 TYR 40 HD2 0.10 0.10 0.07 -0.04 7.15 7.38 2dwvA19 TYR 40 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2dwvA19 ARG 41 H 0.23 0.10 -0.14 -0.55 8.46 8.10 2dwvA19 ARG 41 HA 0.16 0.15 0.78 -0.75 4.34 4.68 2dwvA19 ARG 41 HB2 -0.01 -0.08 -0.01 -0.04 1.90 1.77 2dwvA19 ARG 41 HB3 0.09 0.13 -0.10 -0.04 1.80 1.88 2dwvA19 ARG 41 HG2 -0.04 -0.01 -0.25 -0.04 1.67 1.32 2dwvA19 ARG 41 HG3 -0.01 0.05 -0.13 -0.04 1.67 1.54 2dwvA19 ARG 41 HD2 0.13 -0.23 -0.02 -0.04 3.22 3.05 2dwvA19 ARG 41 HD3 0.06 0.09 -0.04 -0.04 3.22 3.29 2dwvA19 HIS 42 H -0.14 0.04 0.03 -0.55 8.41 7.80 2dwvA19 HIS 42 HA -1.13 0.14 0.28 -0.75 4.63 3.17 2dwvA19 HIS 42 HB2 -0.26 -0.09 0.05 -0.04 3.26 2.93 2dwvA19 HIS 42 HB3 -0.25 -0.04 -0.02 -0.04 3.20 2.84 2dwvA19 HIS 42 HD2 -0.06 0.03 -0.25 -0.04 6.97 6.64 2dwvA19 HIS 42 HE1 -0.13 0.18 -0.35 -0.04 7.75 7.41 2dwvA19 PRO 43 HA -0.62 0.15 0.30 -0.51 4.44 3.76 2dwvA19 PRO 43 HB2 -1.83 0.02 0.01 -0.04 2.28 0.44 2dwvA19 PRO 43 HB3 -3.02 0.02 0.04 -0.04 2.02 -0.98 2dwvA19 PRO 43 HG2 -1.01 0.03 -0.05 -0.04 2.03 0.95 2dwvA19 PRO 43 HG3 -1.57 0.01 -0.00 -0.04 2.03 0.42 2dwvA19 PRO 43 HD2 -1.53 0.04 0.12 -0.04 3.68 2.26 2dwvA19 PRO 43 HD3 -1.10 0.20 0.13 -0.04 3.65 2.85 2dwvA19 SER 44 H -0.06 -0.05 -0.52 -0.55 8.46 7.27 2dwvA19 SER 44 HA -0.14 0.18 0.82 -0.75 4.49 4.59 2dwvA19 SER 44 HB2 0.02 -0.03 0.01 -0.04 3.95 3.92 2dwvA19 SER 44 HB3 -0.04 -0.02 0.08 -0.04 3.93 3.91 2dwvA19 GLY 45 H -0.07 0.08 0.03 -0.55 8.43 7.93 2dwvA19 GLY 45 HA2 -0.07 0.04 0.27 -0.51 4.01 3.75 2dwvA19 GLY 45 HA3 -0.06 0.23 0.62 -0.51 4.01 4.29 2dwvA19 PRO 46 HA -0.07 0.03 0.40 -0.51 4.44 4.29 2dwvA19 PRO 46 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 2dwvA19 PRO 46 HB3 -0.04 -0.02 0.12 -0.04 2.02 2.04 2dwvA19 PRO 46 HG2 -0.03 0.05 0.05 -0.04 2.03 2.06 2dwvA19 PRO 46 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 2dwvA19 PRO 46 HD2 -0.04 0.21 0.23 -0.04 3.68 4.03 2dwvA19 PRO 46 HD3 -0.04 0.10 0.18 -0.04 3.65 3.85 2dwvA19 SER 47 H -0.05 0.28 -0.42 -0.55 8.46 7.73 2dwvA19 SER 47 HA -0.04 0.09 0.60 -0.75 4.49 4.38 2dwvA19 SER 47 HB2 -0.03 -0.09 -0.01 -0.04 3.95 3.78 2dwvA19 SER 47 HB3 -0.03 0.10 -0.12 -0.04 3.93 3.84 2dwvA19 SER 48 H -0.03 0.10 0.08 -0.55 8.46 8.05 2dwvA19 SER 48 HA -0.03 0.25 0.67 -0.75 4.49 4.62 2dwvA19 SER 48 HB2 -0.03 -0.05 0.02 -0.04 3.95 3.86 2dwvA19 SER 48 HB3 -0.02 0.04 0.07 -0.04 3.93 3.97 2dwvA19 GLY 49 H -0.02 0.03 -0.11 -0.55 8.43 7.78 2dwvA19 GLY 49 HA2 -0.01 0.11 0.11 -0.51 4.01 3.71 2dwvA19 GLY 49 HA3 -0.01 0.15 0.29 -0.51 4.01 3.93