============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 40 1.000 1.109 3.472 -7.574 -99.200 -91.000 PHE 48 1.000 3.967 -4.374 -2.951 -99.200 -91.000 HIS 52 0.900 2.914 0.698 2.719 -99.200 -91.000 TYR 54 0.840 7.982 5.163 -3.753 -99.200 -91.000 HIS 58 0.900 7.413 -3.591 -1.763 -99.200 -91.000 PHE 62 1.000 12.790 -10.854 -8.465 -99.200 -91.000 PHE 64 1.000 15.055 -5.379 -4.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfpA12 GLY 1 HA2 -0.00 -0.03 0.16 -0.51 4.01 3.63 1wfpA12 GLY 1 HA3 -0.00 -0.05 0.14 -0.51 4.01 3.59 1wfpA12 SER 2 H -0.00 0.15 0.05 -0.55 8.46 8.11 1wfpA12 SER 2 HA -0.00 0.06 0.53 -0.75 4.49 4.32 1wfpA12 SER 2 HB2 -0.00 0.21 -0.06 -0.04 3.95 4.06 1wfpA12 SER 2 HB3 -0.00 -0.06 -0.04 -0.04 3.93 3.79 1wfpA12 SER 3 H -0.00 0.31 0.19 -0.55 8.46 8.41 1wfpA12 SER 3 HA -0.00 0.06 0.44 -0.75 4.49 4.23 1wfpA12 SER 3 HB2 -0.00 0.19 -0.02 -0.04 3.95 4.09 1wfpA12 SER 3 HB3 -0.00 -0.03 -0.13 -0.04 3.93 3.73 1wfpA12 GLY 4 H -0.00 0.21 0.19 -0.55 8.43 8.28 1wfpA12 GLY 4 HA2 -0.00 0.19 0.64 -0.51 4.01 4.33 1wfpA12 GLY 4 HA3 -0.00 0.03 0.30 -0.51 4.01 3.82 1wfpA12 SER 5 H -0.00 0.25 0.09 -0.55 8.46 8.25 1wfpA12 SER 5 HA -0.00 0.07 0.77 -0.75 4.49 4.58 1wfpA12 SER 5 HB2 -0.00 0.03 -0.23 -0.04 3.95 3.70 1wfpA12 SER 5 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 1wfpA12 SER 6 H -0.00 0.12 0.10 -0.55 8.46 8.13 1wfpA12 SER 6 HA -0.00 0.12 0.58 -0.75 4.49 4.44 1wfpA12 SER 6 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 1wfpA12 SER 6 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.97 1wfpA12 GLY 7 H -0.00 -0.03 0.00 -0.55 8.43 7.85 1wfpA12 GLY 7 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.78 1wfpA12 GLY 7 HA3 -0.00 0.26 0.78 -0.51 4.01 4.54 1wfpA12 THR 8 H -0.00 0.19 0.09 -0.55 8.28 8.01 1wfpA12 THR 8 HA -0.00 0.16 0.94 -0.75 4.39 4.73 1wfpA12 THR 8 HB -0.01 0.10 -0.01 -0.04 4.32 4.36 1wfpA12 THR 8 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.12 1wfpA12 ARG 9 H -0.01 0.14 0.10 -0.55 8.46 8.15 1wfpA12 ARG 9 HA -0.01 0.17 0.70 -0.75 4.34 4.46 1wfpA12 ARG 9 HB2 -0.01 0.00 0.05 -0.04 1.90 1.91 1wfpA12 ARG 9 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.75 1wfpA12 ARG 9 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.62 1wfpA12 ARG 9 HG3 -0.01 0.04 -0.10 -0.04 1.67 1.56 1wfpA12 ARG 9 HD2 -0.00 0.04 -0.12 -0.04 3.22 3.10 1wfpA12 ARG 9 HD3 -0.00 -0.08 -0.10 -0.04 3.22 2.99 1wfpA12 GLY 10 H -0.01 0.18 0.04 -0.55 8.43 8.10 1wfpA12 GLY 10 HA2 -0.01 0.08 0.63 -0.51 4.01 4.20 1wfpA12 GLY 10 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 1wfpA12 GLY 11 H -0.01 0.14 0.06 -0.55 8.43 8.08 1wfpA12 GLY 11 HA2 -0.01 0.08 0.59 -0.51 4.01 4.16 1wfpA12 GLY 11 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1wfpA12 ASP 12 H -0.01 0.24 0.14 -0.55 8.40 8.21 1wfpA12 ASP 12 HA -0.02 0.06 0.81 -0.75 4.63 4.73 1wfpA12 ASP 12 HB2 -0.01 0.04 0.08 -0.04 2.71 2.77 1wfpA12 ASP 12 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 1wfpA12 SER 13 H -0.02 0.08 0.06 -0.55 8.46 8.04 1wfpA12 SER 13 HA -0.02 0.02 0.37 -0.75 4.49 4.11 1wfpA12 SER 13 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 1wfpA12 SER 13 HB3 -0.02 0.06 -0.05 -0.04 3.93 3.88 1wfpA12 ALA 14 H -0.02 0.14 0.18 -0.55 8.40 8.16 1wfpA12 ALA 14 HA -0.02 0.19 0.96 -0.75 4.34 4.71 1wfpA12 ALA 14 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1wfpA12 ALA 15 H -0.03 0.22 0.04 -0.55 8.40 8.08 1wfpA12 ALA 15 HA -0.03 0.22 0.83 -0.75 4.34 4.61 1wfpA12 ALA 15 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1wfpA12 ALA 16 H -0.02 0.26 -0.31 -0.55 8.40 7.77 1wfpA12 ALA 16 HA -0.03 0.09 0.55 -0.75 4.34 4.20 1wfpA12 ALA 16 HB3 -0.03 0.02 -0.06 -0.04 1.41 1.30 1wfpA12 PRO 17 HA -0.01 0.07 0.38 -0.51 4.44 4.38 1wfpA12 PRO 17 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 1wfpA12 PRO 17 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1wfpA12 PRO 17 HG2 -0.01 0.10 -0.07 -0.04 2.03 2.01 1wfpA12 PRO 17 HG3 -0.01 0.02 0.05 -0.04 2.03 2.06 1wfpA12 PRO 17 HD2 -0.02 0.12 0.17 -0.04 3.68 3.91 1wfpA12 PRO 17 HD3 -0.01 0.12 0.14 -0.04 3.65 3.85 1wfpA12 LEU 18 H -0.01 0.06 0.11 -0.55 8.37 7.99 1wfpA12 LEU 18 HA -0.01 0.02 0.37 -0.75 4.35 3.98 1wfpA12 LEU 18 HB2 -0.00 -0.04 0.17 -0.04 1.64 1.72 1wfpA12 LEU 18 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.73 1wfpA12 LEU 18 HG -0.00 -0.04 0.01 -0.04 1.64 1.56 1wfpA12 LEU 18 HD13 -0.01 0.03 -0.25 -0.04 0.93 0.67 1wfpA12 LEU 18 HD23 -0.01 0.01 0.02 -0.04 0.89 0.88 1wfpA12 ASP 19 H -0.01 0.09 0.25 -0.55 8.40 8.18 1wfpA12 ASP 19 HA -0.01 0.13 0.92 -0.75 4.63 4.92 1wfpA12 ASP 19 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.73 1wfpA12 ASP 19 HB3 -0.02 0.05 -0.00 -0.04 2.70 2.69 1wfpA12 PRO 20 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1wfpA12 PRO 20 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.25 1wfpA12 PRO 20 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1wfpA12 PRO 20 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.99 1wfpA12 PRO 20 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1wfpA12 PRO 20 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 1wfpA12 PRO 20 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 1wfpA12 PRO 21 HA -0.01 0.15 0.35 -0.51 4.44 4.43 1wfpA12 PRO 21 HB2 -0.01 -0.00 0.11 -0.04 2.28 2.34 1wfpA12 PRO 21 HB3 -0.01 0.03 0.11 -0.04 2.02 2.12 1wfpA12 PRO 21 HG2 -0.01 0.00 -0.03 -0.04 2.03 1.96 1wfpA12 PRO 21 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1wfpA12 PRO 21 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1wfpA12 PRO 21 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 1wfpA12 LYS 22 H -0.01 -0.01 -1.17 -0.55 8.42 6.67 1wfpA12 LYS 22 HA -0.01 0.05 0.46 -0.75 4.32 4.08 1wfpA12 LYS 22 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.82 1wfpA12 LYS 22 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.69 1wfpA12 LYS 22 HG2 -0.01 0.00 0.08 -0.04 1.46 1.50 1wfpA12 LYS 22 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1wfpA12 LYS 22 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.64 1wfpA12 LYS 22 HD3 -0.01 -0.13 0.02 -0.04 1.68 1.53 1wfpA12 LYS 22 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1wfpA12 LYS 22 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1wfpA12 SER 23 H -0.01 0.09 0.12 -0.55 8.46 8.12 1wfpA12 SER 23 HA -0.01 0.10 0.29 -0.75 4.49 4.11 1wfpA12 SER 23 HB2 -0.01 0.03 0.13 -0.04 3.95 4.07 1wfpA12 SER 23 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 1wfpA12 THR 24 H -0.01 -0.06 -0.40 -0.55 8.28 7.25 1wfpA12 THR 24 HA -0.02 -0.05 0.24 -0.75 4.39 3.81 1wfpA12 THR 24 HB -0.02 0.18 -0.05 -0.04 4.32 4.39 1wfpA12 THR 24 HG23 -0.02 -0.00 0.05 -0.04 1.22 1.20 1wfpA12 ALA 25 H -0.01 -0.12 -0.34 -0.55 8.40 7.38 1wfpA12 ALA 25 HA -0.02 0.14 0.29 -0.75 4.34 4.00 1wfpA12 ALA 25 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 1wfpA12 THR 26 H -0.02 0.06 0.13 -0.55 8.28 7.90 1wfpA12 THR 26 HA -0.04 0.20 0.61 -0.75 4.39 4.41 1wfpA12 THR 26 HB -0.03 -0.15 0.21 -0.04 4.32 4.31 1wfpA12 THR 26 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 1wfpA12 ARG 27 H -0.05 0.37 0.19 -0.55 8.46 8.41 1wfpA12 ARG 27 HA -0.02 -0.06 0.70 -0.75 4.34 4.21 1wfpA12 ARG 27 HB2 -0.04 0.12 -0.21 -0.04 1.90 1.73 1wfpA12 ARG 27 HB3 -0.02 -0.12 -0.78 -0.04 1.80 0.84 1wfpA12 ARG 27 HG2 -0.01 -0.06 -0.47 -0.04 1.67 1.09 1wfpA12 ARG 27 HG3 -0.02 0.04 -0.93 -0.04 1.67 0.71 1wfpA12 ARG 27 HD2 -0.02 0.03 -0.17 -0.04 3.22 3.01 1wfpA12 ARG 27 HD3 -0.01 0.22 -0.14 -0.04 3.22 3.25 1wfpA12 CYS 28 H -0.01 0.39 0.07 -0.55 8.50 8.40 1wfpA12 CYS 28 HA -0.12 0.26 0.35 -0.75 4.58 4.32 1wfpA12 CYS 28 HB2 0.07 0.16 0.14 -0.04 2.97 3.29 1wfpA12 CYS 28 HB3 0.04 -0.29 0.11 -0.04 2.97 2.79 1wfpA12 LEU 29 H -0.47 0.10 0.34 -0.55 8.37 7.80 1wfpA12 LEU 29 HA -0.23 0.27 0.85 -0.75 4.35 4.49 1wfpA12 LEU 29 HB2 -0.77 0.08 0.10 -0.04 1.64 1.01 1wfpA12 LEU 29 HB3 -1.15 -0.03 0.05 -0.04 1.64 0.47 1wfpA12 LEU 29 HG -0.09 0.01 0.08 -0.04 1.64 1.60 1wfpA12 LEU 29 HD13 -0.12 0.02 0.11 -0.04 0.93 0.89 1wfpA12 LEU 29 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1wfpA12 SER 30 H -0.06 -0.23 0.10 -0.55 8.46 7.73 1wfpA12 SER 30 HA -0.04 0.34 0.95 -0.75 4.49 4.98 1wfpA12 SER 30 HB2 -0.15 -0.13 0.13 -0.04 3.95 3.76 1wfpA12 SER 30 HB3 -0.37 0.07 -0.02 -0.04 3.93 3.57 1wfpA12 CYS 31 H 0.08 -0.14 0.12 -0.55 8.50 8.02 1wfpA12 CYS 31 HA 0.06 0.33 0.77 -0.75 4.58 4.99 1wfpA12 CYS 31 HB2 0.13 0.10 0.10 -0.04 2.97 3.26 1wfpA12 CYS 31 HB3 0.35 0.04 0.02 -0.04 2.97 3.35 1wfpA12 ASN 32 H -0.01 -0.08 -0.43 -0.55 8.53 7.47 1wfpA12 ASN 32 HA -0.03 0.39 0.13 -0.75 4.76 4.50 1wfpA12 ASN 32 HB2 -0.00 0.06 -0.49 -0.04 2.88 2.41 1wfpA12 ASN 32 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 1wfpA12 ASN 32 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 1wfpA12 ASN 32 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.64 1wfpA12 LYS 33 H 0.04 -0.17 -0.38 -0.55 8.42 7.36 1wfpA12 LYS 33 HA 0.02 0.24 0.65 -0.75 4.32 4.48 1wfpA12 LYS 33 HB2 0.05 0.12 -0.04 -0.04 1.87 1.96 1wfpA12 LYS 33 HB3 0.06 -0.17 -0.02 -0.04 1.79 1.62 1wfpA12 LYS 33 HG2 0.03 0.13 -0.34 -0.04 1.46 1.24 1wfpA12 LYS 33 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 1wfpA12 LYS 33 HD2 0.06 -0.14 -0.12 -0.04 1.69 1.45 1wfpA12 LYS 33 HD3 0.04 0.09 -0.08 -0.04 1.68 1.69 1wfpA12 LYS 33 HE2 0.03 0.07 -0.02 -0.04 2.99 3.02 1wfpA12 LYS 33 HE3 0.04 0.00 -0.03 -0.04 2.99 2.97 1wfpA12 LYS 34 H 0.01 0.18 0.12 -0.55 8.42 8.18 1wfpA12 LYS 34 HA -0.00 0.21 0.47 -0.75 4.32 4.25 1wfpA12 LYS 34 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 1wfpA12 LYS 34 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 1wfpA12 LYS 34 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 1wfpA12 LYS 34 HG3 -0.00 -0.02 -0.34 -0.04 1.46 1.06 1wfpA12 LYS 34 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 1wfpA12 LYS 34 HD3 -0.01 0.14 0.01 -0.04 1.68 1.78 1wfpA12 LYS 34 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1wfpA12 LYS 34 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1wfpA12 VAL 35 H 0.00 0.28 0.29 -0.55 8.24 8.26 1wfpA12 VAL 35 HA 0.03 0.14 0.54 -0.75 4.13 4.09 1wfpA12 VAL 35 HB 0.04 0.00 -0.21 -0.04 2.12 1.91 1wfpA12 VAL 35 HG13 0.09 0.03 -0.37 -0.04 0.97 0.68 1wfpA12 VAL 35 HG23 -0.01 0.03 -0.42 -0.04 0.95 0.51 1wfpA12 GLY 36 H -0.02 0.29 -0.03 -0.55 8.43 8.12 1wfpA12 GLY 36 HA2 -0.03 0.04 0.31 -0.51 4.01 3.83 1wfpA12 GLY 36 HA3 -0.03 -0.02 0.32 -0.51 4.01 3.77 1wfpA12 VAL 37 H -0.04 0.11 0.20 -0.55 8.24 7.96 1wfpA12 VAL 37 HA -0.07 0.11 0.53 -0.75 4.13 3.95 1wfpA12 VAL 37 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 1wfpA12 VAL 37 HG13 -0.05 0.00 -0.00 -0.04 0.97 0.89 1wfpA12 VAL 37 HG23 -0.06 0.01 0.06 -0.04 0.95 0.93 1wfpA12 THR 38 H -0.07 0.11 -0.03 -0.55 8.28 7.74 1wfpA12 THR 38 HA -0.20 0.11 0.57 -0.75 4.39 4.12 1wfpA12 THR 38 HB -0.05 -0.05 0.21 -0.04 4.32 4.40 1wfpA12 THR 38 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.15 1wfpA12 GLY 39 H -0.19 0.15 -1.15 -0.55 8.43 6.70 1wfpA12 GLY 39 HA2 -0.03 0.05 0.63 -0.51 4.01 4.15 1wfpA12 GLY 39 HA3 -0.07 -0.02 0.10 -0.51 4.01 3.51 1wfpA12 PHE 40 H 0.25 0.40 0.14 -0.55 8.34 8.58 1wfpA12 PHE 40 HA 0.01 0.12 0.78 -0.75 4.62 4.77 1wfpA12 PHE 40 HB2 0.00 -0.07 -0.02 -0.04 3.15 3.02 1wfpA12 PHE 40 HB3 -0.04 0.06 -0.00 -0.04 3.06 3.03 1wfpA12 PHE 40 HD2 -0.02 0.10 -0.12 -0.04 7.28 7.19 1wfpA12 PHE 40 HE2 -0.02 -0.11 0.03 -0.04 7.38 7.25 1wfpA12 PHE 40 HZ -0.01 -0.04 0.01 -0.04 7.32 7.24 1wfpA12 LYS 41 H 0.07 0.11 0.06 -0.55 8.42 8.11 1wfpA12 LYS 41 HA 0.14 0.17 0.48 -0.75 4.32 4.36 1wfpA12 LYS 41 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 1wfpA12 LYS 41 HB3 0.04 -0.02 -0.04 -0.04 1.79 1.72 1wfpA12 LYS 41 HG2 0.03 0.04 0.05 -0.04 1.46 1.53 1wfpA12 LYS 41 HG3 0.04 0.19 -0.01 -0.04 1.46 1.64 1wfpA12 LYS 41 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.57 1wfpA12 LYS 41 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1wfpA12 LYS 41 HE2 -0.01 0.06 0.10 -0.04 2.99 3.10 1wfpA12 LYS 41 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1wfpA12 CYS 42 H 0.13 0.34 0.14 -0.55 8.50 8.57 1wfpA12 CYS 42 HA 0.07 0.24 0.84 -0.75 4.58 4.97 1wfpA12 CYS 42 HB2 -0.06 0.22 -0.14 -0.04 2.97 2.94 1wfpA12 CYS 42 HB3 0.25 -0.11 0.00 -0.04 2.97 3.06 1wfpA12 ARG 43 H 0.05 0.22 0.14 -0.55 8.46 8.32 1wfpA12 ARG 43 HA -0.13 0.11 0.35 -0.75 4.34 3.92 1wfpA12 ARG 43 HB2 -0.01 -0.00 0.01 -0.04 1.90 1.86 1wfpA12 ARG 43 HB3 -0.11 0.07 0.06 -0.04 1.80 1.78 1wfpA12 ARG 43 HG2 0.07 0.01 0.08 -0.04 1.67 1.79 1wfpA12 ARG 43 HG3 0.14 -0.02 0.12 -0.04 1.67 1.86 1wfpA12 ARG 43 HD2 0.28 0.03 0.00 -0.04 3.22 3.49 1wfpA12 ARG 43 HD3 0.19 0.02 0.01 -0.04 3.22 3.41 1wfpA12 CYS 44 H 0.03 0.02 -0.34 -0.55 8.50 7.66 1wfpA12 CYS 44 HA -0.10 0.11 0.49 -0.75 4.58 4.32 1wfpA12 CYS 44 HB2 0.12 0.06 0.09 -0.04 2.97 3.19 1wfpA12 CYS 44 HB3 0.16 -0.18 0.15 -0.04 2.97 3.06 1wfpA12 GLY 45 H 0.01 0.37 -0.38 -0.55 8.43 7.88 1wfpA12 GLY 45 HA2 -0.03 0.05 0.35 -0.51 4.01 3.87 1wfpA12 GLY 45 HA3 -0.03 0.19 0.82 -0.51 4.01 4.47 1wfpA12 SER 46 H 0.09 -0.03 -0.37 -0.55 8.46 7.60 1wfpA12 SER 46 HA -0.06 0.22 0.44 -0.75 4.49 4.34 1wfpA12 SER 46 HB2 0.13 -0.12 0.02 -0.04 3.95 3.94 1wfpA12 SER 46 HB3 -0.43 0.04 0.06 -0.04 3.93 3.56 1wfpA12 THR 47 H -0.24 0.21 0.19 -0.55 8.28 7.89 1wfpA12 THR 47 HA 0.09 0.21 0.80 -0.75 4.39 4.73 1wfpA12 THR 47 HB -0.10 0.08 -0.02 -0.04 4.32 4.25 1wfpA12 THR 47 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 1wfpA12 PHE 48 H 0.31 0.53 0.14 -0.55 8.34 8.77 1wfpA12 PHE 48 HA 0.03 -0.13 0.91 -0.75 4.62 4.66 1wfpA12 PHE 48 HB2 -0.01 0.17 -0.08 -0.04 3.15 3.19 1wfpA12 PHE 48 HB3 0.01 -0.15 -0.07 -0.04 3.06 2.80 1wfpA12 PHE 48 HD2 -0.12 0.02 -0.12 -0.04 7.28 7.02 1wfpA12 PHE 48 HE2 -0.24 -0.01 -0.20 -0.04 7.38 6.88 1wfpA12 PHE 48 HZ -0.21 -0.04 -0.11 -0.04 7.32 6.92 1wfpA12 CYS 49 H 0.25 -0.00 0.09 -0.55 8.50 8.29 1wfpA12 CYS 49 HA 0.35 0.34 0.79 -0.75 4.58 5.30 1wfpA12 CYS 49 HB2 0.11 0.10 0.11 -0.04 2.97 3.24 1wfpA12 CYS 49 HB3 0.12 0.04 0.00 -0.04 2.97 3.09 1wfpA12 GLY 50 H 0.19 0.28 0.14 -0.55 8.43 8.49 1wfpA12 GLY 50 HA2 -1.26 0.13 0.30 -0.51 4.01 2.67 1wfpA12 GLY 50 HA3 -0.25 0.10 0.32 -0.51 4.01 3.67 1wfpA12 THR 51 H -0.10 -0.09 -0.64 -0.55 8.28 6.91 1wfpA12 THR 51 HA -0.05 0.18 0.59 -0.75 4.39 4.35 1wfpA12 THR 51 HB -0.42 -0.11 0.04 -0.04 4.32 3.78 1wfpA12 THR 51 HG23 -0.26 0.03 -0.04 -0.04 1.22 0.90 1wfpA12 HIS 52 H -0.06 -0.05 -0.06 -0.55 8.41 7.70 1wfpA12 HIS 52 HA 0.14 0.25 0.77 -0.75 4.63 5.03 1wfpA12 HIS 52 HB2 0.21 -0.25 0.16 -0.04 3.26 3.34 1wfpA12 HIS 52 HB3 0.23 0.10 0.12 -0.04 3.20 3.61 1wfpA12 HIS 52 HD2 0.09 -0.23 0.05 -0.04 6.97 6.84 1wfpA12 HIS 52 HE1 0.06 0.07 -0.06 -0.04 7.75 7.78 1wfpA12 ARG 53 H -0.12 0.16 -0.61 -0.55 8.46 7.35 1wfpA12 ARG 53 HA -0.06 0.05 0.36 -0.75 4.34 3.94 1wfpA12 ARG 53 HB2 -0.46 0.01 -0.11 -0.04 1.90 1.30 1wfpA12 ARG 53 HB3 -0.81 0.03 -0.26 -0.04 1.80 0.72 1wfpA12 ARG 53 HG2 -1.28 0.01 -0.05 -0.04 1.67 0.31 1wfpA12 ARG 53 HG3 -1.18 -0.02 -0.33 -0.04 1.67 0.09 1wfpA12 ARG 53 HD2 -1.18 -0.02 -0.08 -0.04 3.22 1.91 1wfpA12 ARG 53 HD3 -0.85 0.10 0.07 -0.04 3.22 2.50 1wfpA12 TYR 54 H 0.01 0.07 -0.19 -0.55 8.29 7.62 1wfpA12 TYR 54 HA -0.01 0.18 0.53 -0.75 4.56 4.51 1wfpA12 TYR 54 HB2 -0.02 -0.11 0.00 -0.04 3.06 2.89 1wfpA12 TYR 54 HB3 -0.03 0.00 0.10 -0.04 2.98 3.01 1wfpA12 TYR 54 HD2 -0.04 0.02 0.02 -0.04 7.15 7.12 1wfpA12 TYR 54 HE2 -0.08 0.10 0.06 -0.04 6.85 6.89 1wfpA12 PRO 55 HA -0.75 0.20 0.47 -0.51 4.44 3.85 1wfpA12 PRO 55 HB2 0.12 0.06 0.01 -0.04 2.28 2.44 1wfpA12 PRO 55 HB3 0.21 0.01 0.15 -0.04 2.02 2.34 1wfpA12 PRO 55 HG2 -0.01 -0.03 0.15 -0.04 2.03 2.09 1wfpA12 PRO 55 HG3 0.12 0.09 0.12 -0.04 2.03 2.31 1wfpA12 PRO 55 HD2 0.14 0.06 0.25 -0.04 3.68 4.10 1wfpA12 PRO 55 HD3 0.09 0.24 0.24 -0.04 3.65 4.18 1wfpA12 GLU 56 H -0.02 0.13 -0.04 -0.55 8.60 8.13 1wfpA12 GLU 56 HA -0.07 0.09 0.30 -0.75 4.29 3.86 1wfpA12 GLU 56 HB2 -0.06 0.04 0.01 -0.04 2.09 2.05 1wfpA12 GLU 56 HB3 -0.07 0.00 0.09 -0.04 1.99 1.97 1wfpA12 GLU 56 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 1wfpA12 GLU 56 HG3 -0.03 0.03 -0.16 -0.04 2.34 2.13 1wfpA12 SER 57 H 0.05 0.00 -0.62 -0.55 8.46 7.35 1wfpA12 SER 57 HA 0.06 0.08 0.44 -0.75 4.49 4.32 1wfpA12 SER 57 HB2 0.23 0.02 0.01 -0.04 3.95 4.17 1wfpA12 SER 57 HB3 0.28 -0.03 -0.01 -0.04 3.93 4.14 1wfpA12 HIS 58 H -0.07 0.24 -0.39 -0.55 8.41 7.65 1wfpA12 HIS 58 HA 0.03 0.10 0.89 -0.75 4.63 4.89 1wfpA12 HIS 58 HB2 0.13 -0.05 -0.04 -0.04 3.26 3.26 1wfpA12 HIS 58 HB3 0.03 -0.03 -0.09 -0.04 3.20 3.07 1wfpA12 HIS 58 HD2 0.08 0.06 -0.42 -0.04 6.97 6.65 1wfpA12 HIS 58 HE1 -0.50 0.01 -0.25 -0.04 7.75 6.96 1wfpA12 GLU 59 H 0.06 0.13 0.01 -0.55 8.60 8.25 1wfpA12 GLU 59 HA -0.01 0.04 0.30 -0.75 4.29 3.87 1wfpA12 GLU 59 HB2 0.07 -0.04 0.14 -0.04 2.09 2.22 1wfpA12 GLU 59 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 1wfpA12 GLU 59 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 1wfpA12 GLU 59 HG3 0.02 0.05 0.02 -0.04 2.34 2.38 1wfpA12 CYS 60 H -0.05 0.16 0.29 -0.55 8.50 8.36 1wfpA12 CYS 60 HA 0.13 -0.06 0.47 -0.75 4.58 4.36 1wfpA12 CYS 60 HB2 0.01 0.06 0.20 -0.04 2.97 3.20 1wfpA12 CYS 60 HB3 0.07 0.05 0.08 -0.04 2.97 3.13 1wfpA12 GLN 61 H 0.15 0.07 0.22 -0.55 8.47 8.37 1wfpA12 GLN 61 HA 0.05 0.12 0.45 -0.75 4.36 4.22 1wfpA12 GLN 61 HB2 0.10 -0.08 0.15 -0.04 2.15 2.28 1wfpA12 GLN 61 HB3 0.06 -0.00 0.04 -0.04 2.02 2.08 1wfpA12 GLN 61 HG2 0.13 0.11 0.12 -0.04 2.40 2.71 1wfpA12 GLN 61 HG3 0.09 -0.01 0.06 -0.04 2.39 2.49 1wfpA12 GLN 61 HE21 0.07 0.09 -0.22 -0.04 6.97 6.86 1wfpA12 GLN 61 HE22 0.04 -0.04 -0.04 -0.04 7.69 7.61 1wfpA12 PHE 62 H 0.14 -0.05 0.00 -0.55 8.34 7.88 1wfpA12 PHE 62 HA -0.07 0.01 0.40 -0.75 4.62 4.21 1wfpA12 PHE 62 HB2 -0.06 0.05 0.10 -0.04 3.15 3.19 1wfpA12 PHE 62 HB3 -0.17 -0.14 -0.05 -0.04 3.06 2.66 1wfpA12 PHE 62 HD2 -0.22 -0.11 -0.12 -0.04 7.28 6.79 1wfpA12 PHE 62 HE2 -0.08 -0.08 -0.01 -0.04 7.38 7.18 1wfpA12 PHE 62 HZ -0.04 -0.07 -0.00 -0.04 7.32 7.17 1wfpA12 ASP 63 H -0.57 0.07 0.20 -0.55 8.40 7.55 1wfpA12 ASP 63 HA -0.30 0.12 0.42 -0.75 4.63 4.12 1wfpA12 ASP 63 HB2 -0.27 0.09 0.19 -0.04 2.71 2.67 1wfpA12 ASP 63 HB3 -0.48 -0.02 0.12 -0.04 2.70 2.27 1wfpA12 PHE 64 H -0.05 0.16 0.13 -0.55 8.34 8.03 1wfpA12 PHE 64 HA -0.08 0.19 0.60 -0.75 4.62 4.57 1wfpA12 PHE 64 HB2 -0.06 0.00 0.12 -0.04 3.15 3.17 1wfpA12 PHE 64 HB3 -0.03 0.04 0.17 -0.04 3.06 3.20 1wfpA12 PHE 64 HD2 0.01 0.01 0.02 -0.04 7.28 7.28 1wfpA12 PHE 64 HE2 0.00 -0.02 0.01 -0.04 7.38 7.34 1wfpA12 PHE 64 HZ -0.03 -0.08 0.03 -0.04 7.32 7.20 1wfpA12 LYS 65 H -0.22 0.09 -0.80 -0.55 8.42 6.94 1wfpA12 LYS 65 HA -0.05 0.00 0.22 -0.75 4.32 3.74 1wfpA12 LYS 65 HB2 0.04 -0.02 -0.11 -0.04 1.87 1.75 1wfpA12 LYS 65 HB3 0.07 0.27 -0.03 -0.04 1.79 2.06 1wfpA12 LYS 65 HG2 0.03 0.05 0.13 -0.04 1.46 1.63 1wfpA12 LYS 65 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1wfpA12 LYS 65 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 1wfpA12 LYS 65 HD3 0.06 0.01 -0.01 -0.04 1.68 1.69 1wfpA12 LYS 65 HE2 0.03 -0.02 0.00 -0.04 2.99 2.97 1wfpA12 LYS 65 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1wfpA12 GLY 66 H -0.04 -0.04 -0.10 -0.55 8.43 7.71 1wfpA12 GLY 66 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.75 1wfpA12 GLY 66 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 1wfpA12 VAL 67 H 0.03 0.06 -0.15 -0.55 8.24 7.63 1wfpA12 VAL 67 HA -0.00 0.11 0.84 -0.75 4.13 4.33 1wfpA12 VAL 67 HB 0.03 0.17 -0.16 -0.04 2.12 2.11 1wfpA12 VAL 67 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.87 1wfpA12 VAL 67 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.91 1wfpA12 ALA 68 H -0.02 0.10 0.10 -0.55 8.40 8.04 1wfpA12 ALA 68 HA -0.03 0.06 0.41 -0.75 4.34 4.03 1wfpA12 ALA 68 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1wfpA12 SER 69 H -0.05 0.10 0.17 -0.55 8.46 8.14 1wfpA12 SER 69 HA -0.14 0.19 0.83 -0.75 4.49 4.61 1wfpA12 SER 69 HB2 -0.09 -0.01 -0.03 -0.04 3.95 3.78 1wfpA12 SER 69 HB3 -0.09 0.05 0.02 -0.04 3.93 3.87 1wfpA12 GLY 70 H -0.12 0.15 0.06 -0.55 8.43 7.97 1wfpA12 GLY 70 HA2 -0.05 0.25 0.86 -0.51 4.01 4.55 1wfpA12 GLY 70 HA3 -0.07 0.00 0.32 -0.51 4.01 3.75 1wfpA12 PRO 71 HA -0.05 0.05 0.38 -0.51 4.44 4.31 1wfpA12 PRO 71 HB2 -0.03 0.03 0.06 -0.04 2.28 2.30 1wfpA12 PRO 71 HB3 -0.04 0.02 0.03 -0.04 2.02 2.00 1wfpA12 PRO 71 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 1wfpA12 PRO 71 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1wfpA12 PRO 71 HD2 -0.04 0.14 0.19 -0.04 3.68 3.94 1wfpA12 PRO 71 HD3 -0.05 0.12 -0.31 -0.04 3.65 3.37 1wfpA12 SER 72 H -0.05 0.27 0.29 -0.55 8.46 8.42 1wfpA12 SER 72 HA -0.03 0.05 0.46 -0.75 4.49 4.21 1wfpA12 SER 72 HB2 -0.04 -0.03 0.07 -0.04 3.95 3.91 1wfpA12 SER 72 HB3 -0.05 0.08 0.15 -0.04 3.93 4.07 1wfpA12 SER 73 H -0.03 0.26 0.15 -0.55 8.46 8.29 1wfpA12 SER 73 HA -0.03 0.20 0.84 -0.75 4.49 4.75 1wfpA12 SER 73 HB2 -0.02 0.06 0.09 -0.04 3.95 4.05 1wfpA12 SER 73 HB3 -0.02 -0.03 0.20 -0.04 3.93 4.03 1wfpA12 GLY 74 H -0.03 0.10 -0.27 -0.55 8.43 7.69 1wfpA12 GLY 74 HA2 -0.02 0.04 0.16 -0.51 4.01 3.67 1wfpA12 GLY 74 HA3 -0.02 0.09 0.13 -0.51 4.01 3.69