============================================================================= 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 1.131 3.604 -7.360 -99.200 -91.000 PHE 48 1.000 3.870 -4.426 -3.116 -99.200 -91.000 HIS 52 0.900 3.010 0.514 2.671 -99.200 -91.000 TYR 54 0.840 8.204 5.001 -4.373 -99.200 -91.000 HIS 58 0.900 7.462 -3.591 -1.650 -99.200 -91.000 PHE 62 1.000 12.718 -10.472 -8.240 -99.200 -91.000 PHE 64 1.000 15.109 -5.263 -5.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfpA17 GLY 1 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.63 1wfpA17 GLY 1 HA3 -0.00 -0.09 0.19 -0.51 4.01 3.60 1wfpA17 SER 2 H -0.00 0.11 0.02 -0.55 8.46 8.04 1wfpA17 SER 2 HA -0.00 0.12 0.53 -0.75 4.49 4.38 1wfpA17 SER 2 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.05 1wfpA17 SER 2 HB3 -0.01 0.01 0.06 -0.04 3.93 3.96 1wfpA17 SER 3 H -0.00 0.41 0.13 -0.55 8.46 8.45 1wfpA17 SER 3 HA -0.00 0.00 0.31 -0.75 4.49 4.04 1wfpA17 SER 3 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 1wfpA17 SER 3 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 1wfpA17 GLY 4 H -0.00 0.15 0.32 -0.55 8.43 8.35 1wfpA17 GLY 4 HA2 -0.01 0.08 0.56 -0.51 4.01 4.13 1wfpA17 GLY 4 HA3 -0.00 0.03 0.29 -0.51 4.01 3.81 1wfpA17 SER 5 H -0.01 0.13 0.12 -0.55 8.46 8.15 1wfpA17 SER 5 HA -0.00 0.03 0.36 -0.75 4.49 4.13 1wfpA17 SER 5 HB2 -0.01 0.04 0.17 -0.04 3.95 4.10 1wfpA17 SER 5 HB3 -0.01 -0.01 0.21 -0.04 3.93 4.08 1wfpA17 SER 6 H 0.00 0.20 0.22 -0.55 8.46 8.34 1wfpA17 SER 6 HA 0.00 0.16 0.85 -0.75 4.49 4.76 1wfpA17 SER 6 HB2 0.00 -0.06 0.19 -0.04 3.95 4.05 1wfpA17 SER 6 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 1wfpA17 GLY 7 H 0.01 0.18 -0.28 -0.55 8.43 7.80 1wfpA17 GLY 7 HA2 0.01 0.08 0.65 -0.51 4.01 4.24 1wfpA17 GLY 7 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 1wfpA17 THR 8 H 0.02 0.13 0.05 -0.55 8.28 7.92 1wfpA17 THR 8 HA 0.03 -0.01 0.34 -0.75 4.39 4.00 1wfpA17 THR 8 HB 0.02 0.00 0.11 -0.04 4.32 4.41 1wfpA17 THR 8 HG23 0.02 -0.02 0.05 -0.04 1.22 1.22 1wfpA17 ARG 9 H 0.04 0.06 0.23 -0.55 8.46 8.23 1wfpA17 ARG 9 HA 0.04 0.10 0.82 -0.75 4.34 4.55 1wfpA17 ARG 9 HB2 0.04 0.04 0.16 -0.04 1.90 2.11 1wfpA17 ARG 9 HB3 0.09 -0.04 0.19 -0.04 1.80 2.00 1wfpA17 ARG 9 HG2 0.09 -0.07 0.05 -0.04 1.67 1.70 1wfpA17 ARG 9 HG3 0.10 0.18 -0.05 -0.04 1.67 1.86 1wfpA17 ARG 9 HD2 0.06 -0.00 0.06 -0.04 3.22 3.29 1wfpA17 ARG 9 HD3 0.04 -0.02 0.13 -0.04 3.22 3.33 1wfpA17 GLY 10 H 0.04 0.13 0.20 -0.55 8.43 8.26 1wfpA17 GLY 10 HA2 0.04 0.23 0.89 -0.51 4.01 4.65 1wfpA17 GLY 10 HA3 0.03 -0.02 0.31 -0.51 4.01 3.81 1wfpA17 GLY 11 H 0.02 0.10 0.06 -0.55 8.43 8.06 1wfpA17 GLY 11 HA2 0.02 -0.06 0.39 -0.51 4.01 3.85 1wfpA17 GLY 11 HA3 0.03 0.21 0.63 -0.51 4.01 4.37 1wfpA17 ASP 12 H 0.01 0.10 0.15 -0.55 8.40 8.11 1wfpA17 ASP 12 HA -0.02 0.15 0.78 -0.75 4.63 4.79 1wfpA17 ASP 12 HB2 -0.01 0.06 0.00 -0.04 2.71 2.72 1wfpA17 ASP 12 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 1wfpA17 SER 13 H -0.02 0.10 0.14 -0.55 8.46 8.14 1wfpA17 SER 13 HA -0.02 0.11 0.59 -0.75 4.49 4.42 1wfpA17 SER 13 HB2 -0.02 -0.08 0.23 -0.04 3.95 4.04 1wfpA17 SER 13 HB3 -0.02 0.25 0.11 -0.04 3.93 4.24 1wfpA17 ALA 14 H -0.01 0.26 0.14 -0.55 8.40 8.24 1wfpA17 ALA 14 HA -0.02 0.16 0.81 -0.75 4.34 4.53 1wfpA17 ALA 14 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.32 1wfpA17 ALA 15 H -0.03 0.12 0.08 -0.55 8.40 8.02 1wfpA17 ALA 15 HA -0.09 0.07 0.79 -0.75 4.34 4.35 1wfpA17 ALA 15 HB3 -0.06 0.03 0.06 -0.04 1.41 1.41 1wfpA17 ALA 16 H -0.10 0.10 0.13 -0.55 8.40 7.98 1wfpA17 ALA 16 HA -0.06 0.03 0.39 -0.75 4.34 3.95 1wfpA17 ALA 16 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 1wfpA17 PRO 17 HA -0.01 0.06 0.45 -0.51 4.44 4.42 1wfpA17 PRO 17 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.29 1wfpA17 PRO 17 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 1wfpA17 PRO 17 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 1wfpA17 PRO 17 HG3 0.00 0.02 0.05 -0.04 2.03 2.05 1wfpA17 PRO 17 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 1wfpA17 PRO 17 HD3 -0.02 0.16 0.04 -0.04 3.65 3.79 1wfpA17 LEU 18 H -0.01 0.09 0.15 -0.55 8.37 8.05 1wfpA17 LEU 18 HA -0.00 0.00 0.32 -0.75 4.35 3.91 1wfpA17 LEU 18 HB2 -0.00 0.12 -0.39 -0.04 1.64 1.32 1wfpA17 LEU 18 HB3 -0.00 0.00 0.23 -0.04 1.64 1.83 1wfpA17 LEU 18 HG -0.00 -0.00 0.04 -0.04 1.64 1.64 1wfpA17 LEU 18 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 1wfpA17 LEU 18 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 1wfpA17 ASP 19 H -0.01 -0.03 -0.15 -0.55 8.40 7.66 1wfpA17 ASP 19 HA -0.01 0.16 0.63 -0.75 4.63 4.66 1wfpA17 ASP 19 HB2 -0.01 0.10 -0.04 -0.04 2.71 2.72 1wfpA17 ASP 19 HB3 -0.02 0.10 -0.02 -0.04 2.70 2.72 1wfpA17 PRO 20 HA -0.00 0.08 0.40 -0.51 4.44 4.40 1wfpA17 PRO 20 HB2 -0.00 -0.16 0.03 -0.04 2.28 2.10 1wfpA17 PRO 20 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1wfpA17 PRO 20 HG2 -0.01 0.08 -0.05 -0.04 2.03 2.01 1wfpA17 PRO 20 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1wfpA17 PRO 20 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1wfpA17 PRO 20 HD3 -0.01 0.19 0.20 -0.04 3.65 4.00 1wfpA17 PRO 21 HA -0.01 0.11 0.41 -0.51 4.44 4.45 1wfpA17 PRO 21 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.22 1wfpA17 PRO 21 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1wfpA17 PRO 21 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.03 1wfpA17 PRO 21 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1wfpA17 PRO 21 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 1wfpA17 PRO 21 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 1wfpA17 LYS 22 H -0.00 -0.01 -0.30 -0.55 8.42 7.55 1wfpA17 LYS 22 HA -0.00 0.02 0.32 -0.75 4.32 3.90 1wfpA17 LYS 22 HB2 -0.00 0.02 -0.01 -0.04 1.87 1.84 1wfpA17 LYS 22 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 1wfpA17 LYS 22 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 1wfpA17 LYS 22 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 1wfpA17 LYS 22 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1wfpA17 LYS 22 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 1wfpA17 LYS 22 HE2 -0.00 -0.02 0.06 -0.04 2.99 2.98 1wfpA17 LYS 22 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1wfpA17 SER 23 H -0.00 0.02 0.10 -0.55 8.46 8.03 1wfpA17 SER 23 HA -0.01 0.02 0.35 -0.75 4.49 4.10 1wfpA17 SER 23 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 1wfpA17 SER 23 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 1wfpA17 THR 24 H -0.01 0.13 0.10 -0.55 8.28 7.95 1wfpA17 THR 24 HA -0.01 0.08 0.77 -0.75 4.39 4.47 1wfpA17 THR 24 HB -0.02 -0.02 -0.02 -0.04 4.32 4.22 1wfpA17 THR 24 HG23 -0.01 0.08 -0.33 -0.04 1.22 0.92 1wfpA17 ALA 25 H -0.01 0.15 0.02 -0.55 8.40 8.01 1wfpA17 ALA 25 HA -0.02 0.23 0.88 -0.75 4.34 4.68 1wfpA17 ALA 25 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1wfpA17 THR 26 H -0.02 0.09 0.13 -0.55 8.28 7.93 1wfpA17 THR 26 HA -0.03 0.14 0.49 -0.75 4.39 4.23 1wfpA17 THR 26 HB -0.03 -0.13 0.21 -0.04 4.32 4.33 1wfpA17 THR 26 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1wfpA17 ARG 27 H -0.05 0.31 0.23 -0.55 8.46 8.40 1wfpA17 ARG 27 HA -0.02 -0.04 0.54 -0.75 4.34 4.07 1wfpA17 ARG 27 HB2 -0.04 0.14 -0.18 -0.04 1.90 1.78 1wfpA17 ARG 27 HB3 -0.01 -0.16 -0.74 -0.04 1.80 0.85 1wfpA17 ARG 27 HG2 -0.01 -0.03 -0.44 -0.04 1.67 1.15 1wfpA17 ARG 27 HG3 -0.02 0.17 -0.84 -0.04 1.67 0.94 1wfpA17 ARG 27 HD2 -0.02 0.07 -0.12 -0.04 3.22 3.11 1wfpA17 ARG 27 HD3 -0.01 0.14 -0.15 -0.04 3.22 3.17 1wfpA17 CYS 28 H -0.01 0.27 0.10 -0.55 8.50 8.31 1wfpA17 CYS 28 HA -0.12 0.27 0.36 -0.75 4.58 4.34 1wfpA17 CYS 28 HB2 0.07 0.18 0.18 -0.04 2.97 3.35 1wfpA17 CYS 28 HB3 0.03 -0.27 0.17 -0.04 2.97 2.86 1wfpA17 LEU 29 H -0.46 0.12 0.37 -0.55 8.37 7.85 1wfpA17 LEU 29 HA -0.21 0.24 0.91 -0.75 4.35 4.54 1wfpA17 LEU 29 HB2 -0.71 0.05 0.11 -0.04 1.64 1.05 1wfpA17 LEU 29 HB3 -1.02 -0.01 0.05 -0.04 1.64 0.62 1wfpA17 LEU 29 HG -0.10 0.04 0.10 -0.04 1.64 1.64 1wfpA17 LEU 29 HD13 -0.12 -0.00 0.08 -0.04 0.93 0.84 1wfpA17 LEU 29 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1wfpA17 SER 30 H -0.07 -0.24 0.15 -0.55 8.46 7.76 1wfpA17 SER 30 HA -0.05 0.34 0.94 -0.75 4.49 4.97 1wfpA17 SER 30 HB2 -0.16 -0.15 0.14 -0.04 3.95 3.74 1wfpA17 SER 30 HB3 -0.40 0.08 -0.01 -0.04 3.93 3.57 1wfpA17 CYS 31 H 0.07 -0.19 0.13 -0.55 8.50 7.95 1wfpA17 CYS 31 HA 0.05 0.34 0.81 -0.75 4.58 5.03 1wfpA17 CYS 31 HB2 0.13 0.10 0.07 -0.04 2.97 3.23 1wfpA17 CYS 31 HB3 0.34 0.03 -0.00 -0.04 2.97 3.30 1wfpA17 ASN 32 H -0.00 -0.17 -0.33 -0.55 8.53 7.48 1wfpA17 ASN 32 HA -0.03 0.35 0.17 -0.75 4.76 4.50 1wfpA17 ASN 32 HB2 -0.02 0.03 -0.30 -0.04 2.88 2.56 1wfpA17 ASN 32 HB3 -0.00 0.14 0.02 -0.04 2.79 2.91 1wfpA17 ASN 32 HD21 -0.04 0.07 -0.02 -0.04 7.03 7.00 1wfpA17 ASN 32 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 1wfpA17 LYS 33 H 0.03 -0.14 -0.10 -0.55 8.42 7.66 1wfpA17 LYS 33 HA 0.02 0.29 0.82 -0.75 4.32 4.69 1wfpA17 LYS 33 HB2 0.05 0.12 -0.08 -0.04 1.87 1.91 1wfpA17 LYS 33 HB3 0.06 -0.17 0.00 -0.04 1.79 1.64 1wfpA17 LYS 33 HG2 0.03 0.15 -0.34 -0.04 1.46 1.26 1wfpA17 LYS 33 HG3 0.03 0.06 -0.00 -0.04 1.46 1.50 1wfpA17 LYS 33 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 1wfpA17 LYS 33 HD3 0.05 -0.12 -0.09 -0.04 1.68 1.47 1wfpA17 LYS 33 HE2 0.04 0.09 -0.05 -0.04 2.99 3.03 1wfpA17 LYS 33 HE3 0.03 0.03 -0.02 -0.04 2.99 2.98 1wfpA17 LYS 34 H 0.01 0.21 0.12 -0.55 8.42 8.20 1wfpA17 LYS 34 HA -0.00 0.26 0.50 -0.75 4.32 4.33 1wfpA17 LYS 34 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 1wfpA17 LYS 34 HB3 0.01 -0.01 0.17 -0.04 1.79 1.92 1wfpA17 LYS 34 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.39 1wfpA17 LYS 34 HG3 -0.00 -0.04 -0.34 -0.04 1.46 1.03 1wfpA17 LYS 34 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.54 1wfpA17 LYS 34 HD3 -0.01 0.17 0.03 -0.04 1.68 1.83 1wfpA17 LYS 34 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1wfpA17 LYS 34 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1wfpA17 VAL 35 H -0.00 0.22 0.17 -0.55 8.24 8.08 1wfpA17 VAL 35 HA 0.03 0.18 0.62 -0.75 4.13 4.21 1wfpA17 VAL 35 HB 0.04 -0.00 -0.19 -0.04 2.12 1.93 1wfpA17 VAL 35 HG13 0.08 -0.02 -0.40 -0.04 0.97 0.59 1wfpA17 VAL 35 HG23 -0.01 0.02 -0.40 -0.04 0.95 0.52 1wfpA17 GLY 36 H -0.02 0.17 -0.06 -0.55 8.43 7.97 1wfpA17 GLY 36 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 1wfpA17 GLY 36 HA3 -0.03 -0.01 0.31 -0.51 4.01 3.77 1wfpA17 VAL 37 H -0.04 0.10 0.20 -0.55 8.24 7.94 1wfpA17 VAL 37 HA -0.07 0.13 0.59 -0.75 4.13 4.03 1wfpA17 VAL 37 HB -0.04 -0.02 0.12 -0.04 2.12 2.13 1wfpA17 VAL 37 HG13 -0.05 -0.02 -0.00 -0.04 0.97 0.87 1wfpA17 VAL 37 HG23 -0.06 0.01 0.05 -0.04 0.95 0.91 1wfpA17 THR 38 H -0.07 0.08 0.01 -0.55 8.28 7.75 1wfpA17 THR 38 HA -0.20 0.12 0.59 -0.75 4.39 4.16 1wfpA17 THR 38 HB -0.06 -0.03 0.22 -0.04 4.32 4.40 1wfpA17 THR 38 HG23 -0.04 -0.02 0.02 -0.04 1.22 1.14 1wfpA17 GLY 39 H -0.19 0.12 -1.11 -0.55 8.43 6.71 1wfpA17 GLY 39 HA2 -0.04 0.06 0.66 -0.51 4.01 4.18 1wfpA17 GLY 39 HA3 -0.07 -0.05 0.11 -0.51 4.01 3.50 1wfpA17 PHE 40 H 0.24 0.39 0.15 -0.55 8.34 8.57 1wfpA17 PHE 40 HA -0.00 0.11 0.77 -0.75 4.62 4.75 1wfpA17 PHE 40 HB2 -0.00 -0.07 -0.04 -0.04 3.15 3.00 1wfpA17 PHE 40 HB3 -0.07 0.06 -0.01 -0.04 3.06 3.00 1wfpA17 PHE 40 HD2 -0.03 0.08 -0.16 -0.04 7.28 7.13 1wfpA17 PHE 40 HE2 -0.02 -0.11 0.03 -0.04 7.38 7.23 1wfpA17 PHE 40 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25 1wfpA17 LYS 41 H 0.06 0.11 0.06 -0.55 8.42 8.09 1wfpA17 LYS 41 HA 0.14 0.17 0.44 -0.75 4.32 4.32 1wfpA17 LYS 41 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 1wfpA17 LYS 41 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.72 1wfpA17 LYS 41 HG2 0.02 0.05 0.03 -0.04 1.46 1.51 1wfpA17 LYS 41 HG3 0.05 0.19 -0.01 -0.04 1.46 1.64 1wfpA17 LYS 41 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 1wfpA17 LYS 41 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1wfpA17 LYS 41 HE2 -0.01 -0.01 0.08 -0.04 2.99 3.00 1wfpA17 LYS 41 HE3 -0.00 0.10 -0.00 -0.04 2.99 3.04 1wfpA17 CYS 42 H 0.12 0.30 0.15 -0.55 8.50 8.52 1wfpA17 CYS 42 HA 0.03 0.22 0.76 -0.75 4.58 4.83 1wfpA17 CYS 42 HB2 -0.16 0.26 -0.15 -0.04 2.97 2.88 1wfpA17 CYS 42 HB3 0.25 -0.08 -0.01 -0.04 2.97 3.08 1wfpA17 ARG 43 H 0.00 0.21 0.14 -0.55 8.46 8.26 1wfpA17 ARG 43 HA -0.20 0.11 0.34 -0.75 4.34 3.84 1wfpA17 ARG 43 HB2 0.09 -0.00 -0.01 -0.04 1.90 1.94 1wfpA17 ARG 43 HB3 -0.20 0.07 0.03 -0.04 1.80 1.66 1wfpA17 ARG 43 HG2 -0.11 0.00 0.08 -0.04 1.67 1.60 1wfpA17 ARG 43 HG3 -0.13 -0.01 0.11 -0.04 1.67 1.60 1wfpA17 ARG 43 HD2 -0.51 -0.00 0.03 -0.04 3.22 2.70 1wfpA17 ARG 43 HD3 -0.47 0.03 -0.01 -0.04 3.22 2.73 1wfpA17 CYS 44 H 0.10 0.01 -0.38 -0.55 8.50 7.68 1wfpA17 CYS 44 HA -0.03 0.13 0.43 -0.75 4.58 4.35 1wfpA17 CYS 44 HB2 0.18 0.07 0.05 -0.04 2.97 3.23 1wfpA17 CYS 44 HB3 0.29 -0.14 0.12 -0.04 2.97 3.19 1wfpA17 GLY 45 H 0.03 0.38 -0.38 -0.55 8.43 7.92 1wfpA17 GLY 45 HA2 -0.02 0.04 0.34 -0.51 4.01 3.85 1wfpA17 GLY 45 HA3 -0.02 0.16 0.77 -0.51 4.01 4.41 1wfpA17 SER 46 H 0.13 -0.04 -0.39 -0.55 8.46 7.62 1wfpA17 SER 46 HA -0.04 0.36 0.45 -0.75 4.49 4.50 1wfpA17 SER 46 HB2 0.12 -0.11 0.00 -0.04 3.95 3.91 1wfpA17 SER 46 HB3 -0.41 -0.02 0.07 -0.04 3.93 3.53 1wfpA17 THR 47 H -0.23 0.15 0.15 -0.55 8.28 7.80 1wfpA17 THR 47 HA 0.10 0.21 0.75 -0.75 4.39 4.69 1wfpA17 THR 47 HB -0.10 0.06 -0.02 -0.04 4.32 4.22 1wfpA17 THR 47 HG23 0.01 0.00 -0.17 -0.04 1.22 1.03 1wfpA17 PHE 48 H 0.31 0.46 0.13 -0.55 8.34 8.69 1wfpA17 PHE 48 HA 0.03 -0.15 0.91 -0.75 4.62 4.66 1wfpA17 PHE 48 HB2 0.01 0.19 -0.08 -0.04 3.15 3.23 1wfpA17 PHE 48 HB3 0.02 -0.16 -0.07 -0.04 3.06 2.81 1wfpA17 PHE 48 HD2 -0.12 0.03 -0.12 -0.04 7.28 7.03 1wfpA17 PHE 48 HE2 -0.25 0.00 -0.21 -0.04 7.38 6.88 1wfpA17 PHE 48 HZ -0.16 -0.04 -0.11 -0.04 7.32 6.97 1wfpA17 CYS 49 H 0.25 -0.00 0.11 -0.55 8.50 8.31 1wfpA17 CYS 49 HA 0.35 0.33 0.76 -0.75 4.58 5.26 1wfpA17 CYS 49 HB2 0.10 0.10 0.13 -0.04 2.97 3.25 1wfpA17 CYS 49 HB3 0.12 0.04 0.04 -0.04 2.97 3.12 1wfpA17 GLY 50 H 0.23 0.27 0.14 -0.55 8.43 8.52 1wfpA17 GLY 50 HA2 -1.52 0.13 0.30 -0.51 4.01 2.40 1wfpA17 GLY 50 HA3 -0.26 0.10 0.33 -0.51 4.01 3.66 1wfpA17 THR 51 H -0.12 -0.13 -0.77 -0.55 8.28 6.71 1wfpA17 THR 51 HA -0.09 0.21 0.66 -0.75 4.39 4.41 1wfpA17 THR 51 HB -0.45 -0.11 0.04 -0.04 4.32 3.76 1wfpA17 THR 51 HG23 -0.26 0.03 -0.06 -0.04 1.22 0.89 1wfpA17 HIS 52 H -0.08 -0.06 -0.04 -0.55 8.41 7.69 1wfpA17 HIS 52 HA 0.12 0.25 0.74 -0.75 4.63 4.99 1wfpA17 HIS 52 HB2 0.21 -0.26 0.17 -0.04 3.26 3.34 1wfpA17 HIS 52 HB3 0.21 0.11 0.13 -0.04 3.20 3.60 1wfpA17 HIS 52 HD2 0.09 -0.24 0.05 -0.04 6.97 6.83 1wfpA17 HIS 52 HE1 0.06 0.08 -0.07 -0.04 7.75 7.77 1wfpA17 ARG 53 H -0.11 0.14 -0.65 -0.55 8.46 7.29 1wfpA17 ARG 53 HA -0.05 0.07 0.37 -0.75 4.34 3.98 1wfpA17 ARG 53 HB2 -0.42 0.01 -0.10 -0.04 1.90 1.35 1wfpA17 ARG 53 HB3 -0.83 0.04 -0.25 -0.04 1.80 0.72 1wfpA17 ARG 53 HG2 -0.64 0.07 -0.11 -0.04 1.67 0.95 1wfpA17 ARG 53 HG3 -1.68 -0.02 -0.19 -0.04 1.67 -0.27 1wfpA17 ARG 53 HD2 -1.55 -0.07 -0.04 -0.04 3.22 1.52 1wfpA17 ARG 53 HD3 -0.65 0.07 0.03 -0.04 3.22 2.63 1wfpA17 TYR 54 H 0.02 0.07 -0.16 -0.55 8.29 7.67 1wfpA17 TYR 54 HA 0.00 0.18 0.53 -0.75 4.56 4.52 1wfpA17 TYR 54 HB2 -0.01 -0.09 0.00 -0.04 3.06 2.92 1wfpA17 TYR 54 HB3 -0.01 -0.01 0.09 -0.04 2.98 3.01 1wfpA17 TYR 54 HD2 -0.03 0.02 0.02 -0.04 7.15 7.12 1wfpA17 TYR 54 HE2 -0.07 0.08 0.03 -0.04 6.85 6.85 1wfpA17 PRO 55 HA -0.82 0.21 0.48 -0.51 4.44 3.80 1wfpA17 PRO 55 HB2 0.08 0.07 0.03 -0.04 2.28 2.42 1wfpA17 PRO 55 HB3 0.20 -0.01 0.16 -0.04 2.02 2.34 1wfpA17 PRO 55 HG2 0.13 -0.02 0.15 -0.04 2.03 2.24 1wfpA17 PRO 55 HG3 0.28 0.07 0.12 -0.04 2.03 2.46 1wfpA17 PRO 55 HD2 0.20 0.07 0.24 -0.04 3.68 4.15 1wfpA17 PRO 55 HD3 0.11 0.22 0.24 -0.04 3.65 4.19 1wfpA17 GLU 56 H 0.01 0.12 -0.04 -0.55 8.60 8.15 1wfpA17 GLU 56 HA -0.10 0.11 0.31 -0.75 4.29 3.85 1wfpA17 GLU 56 HB2 -0.05 0.05 -0.01 -0.04 2.09 2.04 1wfpA17 GLU 56 HB3 -0.04 -0.00 0.08 -0.04 1.99 1.99 1wfpA17 GLU 56 HG2 0.02 -0.08 0.02 -0.04 2.34 2.26 1wfpA17 GLU 56 HG3 -0.03 0.05 -0.16 -0.04 2.34 2.16 1wfpA17 SER 57 H 0.05 -0.00 -0.64 -0.55 8.46 7.32 1wfpA17 SER 57 HA 0.05 0.08 0.44 -0.75 4.49 4.31 1wfpA17 SER 57 HB2 0.21 0.02 0.01 -0.04 3.95 4.15 1wfpA17 SER 57 HB3 0.25 -0.02 -0.02 -0.04 3.93 4.11 1wfpA17 HIS 58 H -0.07 0.23 -0.36 -0.55 8.41 7.66 1wfpA17 HIS 58 HA 0.01 0.11 0.90 -0.75 4.63 4.89 1wfpA17 HIS 58 HB2 0.09 -0.04 -0.03 -0.04 3.26 3.23 1wfpA17 HIS 58 HB3 0.05 -0.05 -0.09 -0.04 3.20 3.06 1wfpA17 HIS 58 HD2 0.10 0.05 -0.40 -0.04 6.97 6.67 1wfpA17 HIS 58 HE1 -0.50 0.01 -0.26 -0.04 7.75 6.95 1wfpA17 GLU 59 H 0.03 0.13 0.01 -0.55 8.60 8.23 1wfpA17 GLU 59 HA -0.09 0.05 0.31 -0.75 4.29 3.82 1wfpA17 GLU 59 HB2 0.04 -0.05 0.15 -0.04 2.09 2.19 1wfpA17 GLU 59 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1wfpA17 GLU 59 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1wfpA17 GLU 59 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 1wfpA17 CYS 60 H -0.19 0.19 0.36 -0.55 8.50 8.31 1wfpA17 CYS 60 HA 0.22 -0.07 0.45 -0.75 4.58 4.43 1wfpA17 CYS 60 HB2 -0.05 0.05 0.23 -0.04 2.97 3.16 1wfpA17 CYS 60 HB3 0.24 0.05 0.12 -0.04 2.97 3.34 1wfpA17 GLN 61 H 0.23 0.05 0.23 -0.55 8.47 8.43 1wfpA17 GLN 61 HA 0.09 0.14 0.51 -0.75 4.36 4.34 1wfpA17 GLN 61 HB2 0.16 -0.07 0.10 -0.04 2.15 2.30 1wfpA17 GLN 61 HB3 0.10 0.01 0.06 -0.04 2.02 2.14 1wfpA17 GLN 61 HG2 0.10 0.11 0.02 -0.04 2.40 2.59 1wfpA17 GLN 61 HG3 0.16 -0.03 0.10 -0.04 2.39 2.57 1wfpA17 GLN 61 HE21 0.07 0.04 0.01 -0.04 6.97 7.05 1wfpA17 GLN 61 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 1wfpA17 PHE 62 H 0.32 -0.10 -0.03 -0.55 8.34 7.98 1wfpA17 PHE 62 HA 0.08 0.06 0.34 -0.75 4.62 4.35 1wfpA17 PHE 62 HB2 0.07 0.06 0.02 -0.04 3.15 3.27 1wfpA17 PHE 62 HB3 0.11 -0.16 -0.10 -0.04 3.06 2.87 1wfpA17 PHE 62 HD2 -0.04 -0.11 -0.16 -0.04 7.28 6.93 1wfpA17 PHE 62 HE2 -0.13 -0.09 -0.06 -0.04 7.38 7.06 1wfpA17 PHE 62 HZ -0.05 -0.10 -0.02 -0.04 7.32 7.10 1wfpA17 ASP 63 H -0.40 0.10 0.14 -0.55 8.40 7.69 1wfpA17 ASP 63 HA -0.21 0.08 0.58 -0.75 4.63 4.32 1wfpA17 ASP 63 HB2 -0.14 0.00 0.15 -0.04 2.71 2.69 1wfpA17 ASP 63 HB3 -0.31 -0.03 0.20 -0.04 2.70 2.52 1wfpA17 PHE 64 H 0.04 0.14 0.17 -0.55 8.34 8.14 1wfpA17 PHE 64 HA -0.22 0.04 0.36 -0.75 4.62 4.05 1wfpA17 PHE 64 HB2 -0.11 -0.03 0.17 -0.04 3.15 3.14 1wfpA17 PHE 64 HB3 -0.06 0.15 0.21 -0.04 3.06 3.33 1wfpA17 PHE 64 HD2 -0.06 0.21 0.05 -0.04 7.28 7.44 1wfpA17 PHE 64 HE2 0.03 -0.03 0.01 -0.04 7.38 7.35 1wfpA17 PHE 64 HZ -0.01 -0.08 0.06 -0.04 7.32 7.24 1wfpA17 LYS 65 H 0.09 0.14 0.16 -0.55 8.42 8.26 1wfpA17 LYS 65 HA 0.01 0.27 0.90 -0.75 4.32 4.75 1wfpA17 LYS 65 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 1wfpA17 LYS 65 HB3 0.03 -0.08 0.10 -0.04 1.79 1.80 1wfpA17 LYS 65 HG2 0.04 0.06 -0.24 -0.04 1.46 1.28 1wfpA17 LYS 65 HG3 0.05 0.00 -0.01 -0.04 1.46 1.45 1wfpA17 LYS 65 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 1wfpA17 LYS 65 HD3 0.02 0.03 0.07 -0.04 1.68 1.75 1wfpA17 LYS 65 HE2 0.08 0.16 -0.07 -0.04 2.99 3.12 1wfpA17 LYS 65 HE3 0.10 -0.03 -0.01 -0.04 2.99 3.00 1wfpA17 GLY 66 H 0.02 0.20 0.11 -0.55 8.43 8.22 1wfpA17 GLY 66 HA2 0.02 0.08 0.26 -0.51 4.01 3.87 1wfpA17 GLY 66 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 1wfpA17 VAL 67 H 0.04 -0.02 -0.52 -0.55 8.24 7.18 1wfpA17 VAL 67 HA 0.03 0.01 0.29 -0.75 4.13 3.71 1wfpA17 VAL 67 HB 0.04 0.02 0.01 -0.04 2.12 2.15 1wfpA17 VAL 67 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 1wfpA17 VAL 67 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1wfpA17 ALA 68 H 0.09 0.61 -0.50 -0.55 8.40 8.06 1wfpA17 ALA 68 HA 0.04 0.06 0.44 -0.75 4.34 4.12 1wfpA17 ALA 68 HB3 0.10 0.02 -0.09 -0.04 1.41 1.40 1wfpA17 SER 69 H 0.00 0.20 0.01 -0.55 8.46 8.13 1wfpA17 SER 69 HA -0.02 0.07 0.67 -0.75 4.49 4.46 1wfpA17 SER 69 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 1wfpA17 SER 69 HB3 -0.03 0.03 0.21 -0.04 3.93 4.09 1wfpA17 GLY 70 H -0.34 0.23 -0.06 -0.55 8.43 7.72 1wfpA17 GLY 70 HA2 -0.43 0.00 0.34 -0.51 4.01 3.41 1wfpA17 GLY 70 HA3 -0.24 0.09 0.29 -0.51 4.01 3.64 1wfpA17 PRO 71 HA -0.06 0.02 0.39 -0.51 4.44 4.28 1wfpA17 PRO 71 HB2 -0.06 0.05 -0.10 -0.04 2.28 2.13 1wfpA17 PRO 71 HB3 -0.05 -0.00 0.04 -0.04 2.02 1.96 1wfpA17 PRO 71 HG2 -0.10 0.09 0.11 -0.04 2.03 2.08 1wfpA17 PRO 71 HG3 -0.09 -0.06 0.06 -0.04 2.03 1.90 1wfpA17 PRO 71 HD2 -0.23 0.15 0.16 -0.04 3.68 3.72 1wfpA17 PRO 71 HD3 -0.21 0.06 0.11 -0.04 3.65 3.56 1wfpA17 SER 72 H -0.04 0.11 0.14 -0.55 8.46 8.12 1wfpA17 SER 72 HA -0.05 0.12 0.41 -0.75 4.49 4.23 1wfpA17 SER 72 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.98 1wfpA17 SER 72 HB3 -0.03 0.05 0.15 -0.04 3.93 4.06 1wfpA17 SER 73 H -0.05 0.50 0.42 -0.55 8.46 8.79 1wfpA17 SER 73 HA -0.03 0.11 0.76 -0.75 4.49 4.58 1wfpA17 SER 73 HB2 -0.03 -0.09 0.02 -0.04 3.95 3.81 1wfpA17 SER 73 HB3 -0.04 0.00 -0.22 -0.04 3.93 3.63 1wfpA17 GLY 74 H -0.02 0.11 0.04 -0.55 8.43 8.02 1wfpA17 GLY 74 HA2 -0.02 0.07 0.15 -0.51 4.01 3.71 1wfpA17 GLY 74 HA3 -0.02 0.03 0.20 -0.51 4.01 3.71