============================================================================= 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 1.155 3.567 -7.573 -99.200 -91.000 PHE 48 1.000 3.956 -4.313 -2.795 -99.200 -91.000 HIS 52 0.900 2.890 0.779 2.736 -99.200 -91.000 TYR 54 0.840 8.184 5.084 -3.682 -99.200 -91.000 HIS 58 0.900 7.360 -3.922 -1.775 -99.200 -91.000 PHE 62 1.000 12.811 -10.228 -8.416 -99.200 -91.000 PHE 64 1.000 14.994 -5.616 -4.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfpA2 GLY 1 HA2 0.00 -0.04 0.18 -0.51 4.01 3.64 1wfpA2 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.61 1wfpA2 SER 2 H 0.00 0.21 0.15 -0.55 8.46 8.27 1wfpA2 SER 2 HA 0.00 0.09 0.49 -0.75 4.49 4.31 1wfpA2 SER 2 HB2 0.00 -0.06 -0.19 -0.04 3.95 3.66 1wfpA2 SER 2 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1wfpA2 SER 3 H 0.00 0.28 0.18 -0.55 8.46 8.38 1wfpA2 SER 3 HA 0.00 0.08 0.53 -0.75 4.49 4.34 1wfpA2 SER 3 HB2 0.00 0.08 -0.32 -0.04 3.95 3.67 1wfpA2 SER 3 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.81 1wfpA2 GLY 4 H 0.00 0.15 0.08 -0.55 8.43 8.11 1wfpA2 GLY 4 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1wfpA2 GLY 4 HA3 0.00 0.18 0.65 -0.51 4.01 4.33 1wfpA2 SER 5 H 0.00 0.22 0.14 -0.55 8.46 8.27 1wfpA2 SER 5 HA 0.00 0.18 0.90 -0.75 4.49 4.82 1wfpA2 SER 5 HB2 0.00 0.03 -0.08 -0.04 3.95 3.86 1wfpA2 SER 5 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 1wfpA2 SER 6 H 0.00 0.28 0.15 -0.55 8.46 8.34 1wfpA2 SER 6 HA 0.00 0.13 0.74 -0.75 4.49 4.61 1wfpA2 SER 6 HB2 0.00 -0.02 -0.06 -0.04 3.95 3.84 1wfpA2 SER 6 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 1wfpA2 GLY 7 H 0.00 0.25 0.15 -0.55 8.43 8.29 1wfpA2 GLY 7 HA2 0.00 0.14 0.77 -0.51 4.01 4.42 1wfpA2 GLY 7 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 1wfpA2 THR 8 H 0.00 0.24 0.11 -0.55 8.28 8.09 1wfpA2 THR 8 HA 0.00 0.14 0.91 -0.75 4.39 4.70 1wfpA2 THR 8 HB 0.01 -0.00 0.05 -0.04 4.32 4.33 1wfpA2 THR 8 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 1wfpA2 ARG 9 H 0.00 0.17 0.14 -0.55 8.46 8.22 1wfpA2 ARG 9 HA 0.00 0.23 0.92 -0.75 4.34 4.73 1wfpA2 ARG 9 HB2 0.00 -0.01 -0.03 -0.04 1.90 1.82 1wfpA2 ARG 9 HB3 0.00 0.02 0.02 -0.04 1.80 1.80 1wfpA2 ARG 9 HG2 0.00 0.00 0.02 -0.04 1.67 1.66 1wfpA2 ARG 9 HG3 0.00 0.02 0.12 -0.04 1.67 1.77 1wfpA2 ARG 9 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1wfpA2 ARG 9 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1wfpA2 GLY 10 H 0.00 0.13 0.14 -0.55 8.43 8.16 1wfpA2 GLY 10 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 1wfpA2 GLY 10 HA3 -0.00 0.04 0.62 -0.51 4.01 4.16 1wfpA2 GLY 11 H -0.00 0.04 0.22 -0.55 8.43 8.14 1wfpA2 GLY 11 HA2 0.00 0.06 0.24 -0.51 4.01 3.80 1wfpA2 GLY 11 HA3 0.00 0.21 0.90 -0.51 4.01 4.61 1wfpA2 ASP 12 H -0.00 0.04 0.21 -0.55 8.40 8.09 1wfpA2 ASP 12 HA -0.01 0.20 0.90 -0.75 4.63 4.97 1wfpA2 ASP 12 HB2 -0.01 0.03 -0.01 -0.04 2.71 2.68 1wfpA2 ASP 12 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.72 1wfpA2 SER 13 H -0.01 0.19 0.11 -0.55 8.46 8.21 1wfpA2 SER 13 HA -0.01 0.19 0.98 -0.75 4.49 4.90 1wfpA2 SER 13 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 1wfpA2 SER 13 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 1wfpA2 ALA 14 H -0.02 0.33 0.13 -0.55 8.40 8.30 1wfpA2 ALA 14 HA -0.03 0.12 0.39 -0.75 4.34 4.07 1wfpA2 ALA 14 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.31 1wfpA2 ALA 15 H -0.05 0.19 0.11 -0.55 8.40 8.10 1wfpA2 ALA 15 HA -0.07 0.15 0.90 -0.75 4.34 4.56 1wfpA2 ALA 15 HB3 -0.14 0.03 0.20 -0.04 1.41 1.45 1wfpA2 ALA 16 H -0.05 0.30 0.17 -0.55 8.40 8.28 1wfpA2 ALA 16 HA -0.05 0.08 0.55 -0.75 4.34 4.17 1wfpA2 ALA 16 HB3 -0.03 0.04 -0.12 -0.04 1.41 1.25 1wfpA2 PRO 17 HA -0.02 0.06 0.41 -0.51 4.44 4.38 1wfpA2 PRO 17 HB2 -0.02 -0.09 0.10 -0.04 2.28 2.24 1wfpA2 PRO 17 HB3 -0.02 0.02 0.12 -0.04 2.02 2.09 1wfpA2 PRO 17 HG2 -0.02 0.40 0.06 -0.04 2.03 2.44 1wfpA2 PRO 17 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.02 1wfpA2 PRO 17 HD2 -0.03 0.14 0.20 -0.04 3.68 3.95 1wfpA2 PRO 17 HD3 -0.04 0.09 0.15 -0.04 3.65 3.81 1wfpA2 LEU 18 H -0.01 0.09 0.13 -0.55 8.37 8.03 1wfpA2 LEU 18 HA -0.01 0.05 0.35 -0.75 4.35 3.99 1wfpA2 LEU 18 HB2 -0.00 -0.02 0.17 -0.04 1.64 1.74 1wfpA2 LEU 18 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.63 1wfpA2 LEU 18 HG -0.00 0.03 -0.01 -0.04 1.64 1.62 1wfpA2 LEU 18 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 1wfpA2 LEU 18 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1wfpA2 ASP 19 H -0.01 -0.02 -0.37 -0.55 8.40 7.45 1wfpA2 ASP 19 HA -0.01 0.22 0.90 -0.75 4.63 5.00 1wfpA2 ASP 19 HB2 -0.01 -0.07 -0.03 -0.04 2.71 2.56 1wfpA2 ASP 19 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.70 1wfpA2 PRO 20 HA -0.02 0.12 0.38 -0.51 4.44 4.41 1wfpA2 PRO 20 HB2 -0.01 0.06 -0.14 -0.04 2.28 2.15 1wfpA2 PRO 20 HB3 -0.01 0.02 0.01 -0.04 2.02 1.99 1wfpA2 PRO 20 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 1wfpA2 PRO 20 HG3 -0.01 0.02 0.04 -0.04 2.03 2.03 1wfpA2 PRO 20 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 1wfpA2 PRO 20 HD3 -0.01 0.22 0.16 -0.04 3.65 3.98 1wfpA2 PRO 21 HA -0.01 -0.03 0.43 -0.51 4.44 4.32 1wfpA2 PRO 21 HB2 -0.01 0.11 0.05 -0.04 2.28 2.38 1wfpA2 PRO 21 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.04 1wfpA2 PRO 21 HG2 -0.02 0.12 0.16 -0.04 2.03 2.24 1wfpA2 PRO 21 HG3 -0.02 -0.01 0.11 -0.04 2.03 2.06 1wfpA2 PRO 21 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 1wfpA2 PRO 21 HD3 -0.02 0.19 0.25 -0.04 3.65 4.02 1wfpA2 LYS 22 H -0.01 0.12 0.18 -0.55 8.42 8.16 1wfpA2 LYS 22 HA -0.01 0.05 0.29 -0.75 4.32 3.90 1wfpA2 LYS 22 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1wfpA2 LYS 22 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 1wfpA2 LYS 22 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.36 1wfpA2 LYS 22 HG3 -0.01 0.01 -0.26 -0.04 1.46 1.17 1wfpA2 LYS 22 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1wfpA2 LYS 22 HD3 -0.01 0.04 0.07 -0.04 1.68 1.75 1wfpA2 LYS 22 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1wfpA2 LYS 22 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1wfpA2 SER 23 H -0.01 -0.05 -0.35 -0.55 8.46 7.50 1wfpA2 SER 23 HA -0.01 0.09 0.69 -0.75 4.49 4.51 1wfpA2 SER 23 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.84 1wfpA2 SER 23 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 1wfpA2 THR 24 H -0.01 0.05 0.16 -0.55 8.28 7.94 1wfpA2 THR 24 HA -0.02 0.18 0.63 -0.75 4.39 4.43 1wfpA2 THR 24 HB -0.01 0.04 0.09 -0.04 4.32 4.40 1wfpA2 THR 24 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.21 1wfpA2 ALA 25 H -0.02 0.32 0.25 -0.55 8.40 8.40 1wfpA2 ALA 25 HA -0.02 0.04 0.43 -0.75 4.34 4.04 1wfpA2 ALA 25 HB3 -0.02 0.04 -0.09 -0.04 1.41 1.30 1wfpA2 THR 26 H -0.02 0.16 0.09 -0.55 8.28 7.96 1wfpA2 THR 26 HA -0.04 0.26 0.89 -0.75 4.39 4.74 1wfpA2 THR 26 HB -0.03 -0.13 0.15 -0.04 4.32 4.27 1wfpA2 THR 26 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 1wfpA2 ARG 27 H -0.05 0.37 0.13 -0.55 8.46 8.36 1wfpA2 ARG 27 HA -0.02 -0.00 0.79 -0.75 4.34 4.35 1wfpA2 ARG 27 HB2 -0.04 0.14 -0.17 -0.04 1.90 1.79 1wfpA2 ARG 27 HB3 -0.02 -0.13 -0.65 -0.04 1.80 0.96 1wfpA2 ARG 27 HG2 -0.02 -0.01 -0.38 -0.04 1.67 1.22 1wfpA2 ARG 27 HG3 -0.03 -0.08 -0.46 -0.04 1.67 1.06 1wfpA2 ARG 27 HD2 -0.02 0.06 -0.12 -0.04 3.22 3.09 1wfpA2 ARG 27 HD3 -0.01 0.11 -0.13 -0.04 3.22 3.14 1wfpA2 CYS 28 H -0.02 0.24 0.14 -0.55 8.50 8.31 1wfpA2 CYS 28 HA -0.14 0.39 0.53 -0.75 4.58 4.60 1wfpA2 CYS 28 HB2 0.07 0.17 0.20 -0.04 2.97 3.37 1wfpA2 CYS 28 HB3 0.02 -0.31 0.19 -0.04 2.97 2.83 1wfpA2 LEU 29 H -0.53 0.09 0.29 -0.55 8.37 7.68 1wfpA2 LEU 29 HA -0.24 0.27 0.80 -0.75 4.35 4.44 1wfpA2 LEU 29 HB2 -0.77 0.03 0.01 -0.04 1.64 0.86 1wfpA2 LEU 29 HB3 -1.25 -0.01 -0.01 -0.04 1.64 0.33 1wfpA2 LEU 29 HG -0.09 0.03 0.06 -0.04 1.64 1.60 1wfpA2 LEU 29 HD13 -0.13 0.02 0.01 -0.04 0.93 0.79 1wfpA2 LEU 29 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1wfpA2 SER 30 H -0.09 -0.23 0.10 -0.55 8.46 7.70 1wfpA2 SER 30 HA -0.06 0.33 0.92 -0.75 4.49 4.93 1wfpA2 SER 30 HB2 -0.29 -0.17 0.14 -0.04 3.95 3.58 1wfpA2 SER 30 HB3 -0.53 0.10 -0.01 -0.04 3.93 3.45 1wfpA2 CYS 31 H -0.01 -0.17 0.12 -0.55 8.50 7.90 1wfpA2 CYS 31 HA 0.01 0.33 0.79 -0.75 4.58 4.96 1wfpA2 CYS 31 HB2 0.12 0.10 0.06 -0.04 2.97 3.21 1wfpA2 CYS 31 HB3 0.28 0.04 0.00 -0.04 2.97 3.25 1wfpA2 ASN 32 H -0.03 -0.19 -0.31 -0.55 8.53 7.46 1wfpA2 ASN 32 HA -0.04 0.37 0.17 -0.75 4.76 4.50 1wfpA2 ASN 32 HB2 -0.03 0.03 -0.32 -0.04 2.88 2.52 1wfpA2 ASN 32 HB3 -0.01 0.17 0.03 -0.04 2.79 2.94 1wfpA2 ASN 32 HD21 -0.05 0.17 -0.06 -0.04 7.03 7.04 1wfpA2 ASN 32 HD22 -0.04 -0.02 -0.06 -0.04 7.74 7.58 1wfpA2 LYS 33 H 0.03 -0.12 -0.05 -0.55 8.42 7.72 1wfpA2 LYS 33 HA 0.02 0.28 0.79 -0.75 4.32 4.66 1wfpA2 LYS 33 HB2 0.06 0.10 -0.07 -0.04 1.87 1.92 1wfpA2 LYS 33 HB3 0.07 -0.16 0.02 -0.04 1.79 1.68 1wfpA2 LYS 33 HG2 0.04 0.13 -0.32 -0.04 1.46 1.27 1wfpA2 LYS 33 HG3 0.04 0.06 -0.02 -0.04 1.46 1.50 1wfpA2 LYS 33 HD2 0.05 0.07 -0.06 -0.04 1.69 1.71 1wfpA2 LYS 33 HD3 0.07 -0.10 -0.05 -0.04 1.68 1.55 1wfpA2 LYS 33 HE2 0.09 -0.20 -0.17 -0.04 2.99 2.67 1wfpA2 LYS 33 HE3 0.05 0.28 -0.42 -0.04 2.99 2.86 1wfpA2 LYS 34 H 0.01 0.21 0.13 -0.55 8.42 8.22 1wfpA2 LYS 34 HA -0.00 0.17 0.52 -0.75 4.32 4.25 1wfpA2 LYS 34 HB2 0.00 0.03 0.17 -0.04 1.87 2.03 1wfpA2 LYS 34 HB3 0.01 -0.00 0.20 -0.04 1.79 1.96 1wfpA2 LYS 34 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 1wfpA2 LYS 34 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.25 1wfpA2 LYS 34 HD2 -0.01 0.18 0.11 -0.04 1.69 1.92 1wfpA2 LYS 34 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1wfpA2 LYS 34 HE2 -0.01 0.02 0.04 -0.04 2.99 3.00 1wfpA2 LYS 34 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1wfpA2 VAL 35 H -0.00 0.26 0.40 -0.55 8.24 8.34 1wfpA2 VAL 35 HA 0.03 0.13 0.52 -0.75 4.13 4.05 1wfpA2 VAL 35 HB 0.02 -0.01 -0.20 -0.04 2.12 1.90 1wfpA2 VAL 35 HG13 0.09 -0.03 -0.37 -0.04 0.97 0.62 1wfpA2 VAL 35 HG23 -0.02 0.04 -0.39 -0.04 0.95 0.54 1wfpA2 GLY 36 H -0.02 0.32 0.02 -0.55 8.43 8.21 1wfpA2 GLY 36 HA2 -0.03 0.04 0.30 -0.51 4.01 3.81 1wfpA2 GLY 36 HA3 -0.03 -0.02 0.32 -0.51 4.01 3.77 1wfpA2 VAL 37 H -0.04 0.11 0.19 -0.55 8.24 7.95 1wfpA2 VAL 37 HA -0.07 0.12 0.53 -0.75 4.13 3.96 1wfpA2 VAL 37 HB -0.04 -0.02 0.12 -0.04 2.12 2.15 1wfpA2 VAL 37 HG13 -0.04 0.01 0.01 -0.04 0.97 0.91 1wfpA2 VAL 37 HG23 -0.06 0.01 0.04 -0.04 0.95 0.90 1wfpA2 THR 38 H -0.07 0.11 -0.01 -0.55 8.28 7.76 1wfpA2 THR 38 HA -0.20 0.12 0.58 -0.75 4.39 4.13 1wfpA2 THR 38 HB -0.07 -0.05 0.21 -0.04 4.32 4.38 1wfpA2 THR 38 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.15 1wfpA2 GLY 39 H -0.19 0.18 -1.12 -0.55 8.43 6.76 1wfpA2 GLY 39 HA2 -0.08 0.05 0.69 -0.51 4.01 4.15 1wfpA2 GLY 39 HA3 -0.08 -0.02 0.08 -0.51 4.01 3.48 1wfpA2 PHE 40 H 0.25 0.60 0.16 -0.55 8.34 8.80 1wfpA2 PHE 40 HA 0.00 0.15 0.89 -0.75 4.62 4.91 1wfpA2 PHE 40 HB2 0.00 -0.07 -0.02 -0.04 3.15 3.02 1wfpA2 PHE 40 HB3 -0.04 0.06 -0.01 -0.04 3.06 3.03 1wfpA2 PHE 40 HD2 -0.02 0.08 -0.12 -0.04 7.28 7.18 1wfpA2 PHE 40 HE2 -0.01 -0.12 0.02 -0.04 7.38 7.23 1wfpA2 PHE 40 HZ -0.01 -0.02 0.00 -0.04 7.32 7.25 1wfpA2 LYS 41 H 0.06 0.13 0.06 -0.55 8.42 8.11 1wfpA2 LYS 41 HA 0.13 0.17 0.51 -0.75 4.32 4.37 1wfpA2 LYS 41 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 1wfpA2 LYS 41 HB3 0.03 -0.03 -0.04 -0.04 1.79 1.72 1wfpA2 LYS 41 HG2 0.03 0.00 0.07 -0.04 1.46 1.52 1wfpA2 LYS 41 HG3 0.03 0.18 0.00 -0.04 1.46 1.63 1wfpA2 LYS 41 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.59 1wfpA2 LYS 41 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1wfpA2 LYS 41 HE2 -0.01 0.11 0.09 -0.04 2.99 3.13 1wfpA2 LYS 41 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1wfpA2 CYS 42 H 0.11 0.37 0.13 -0.55 8.50 8.55 1wfpA2 CYS 42 HA 0.07 0.24 0.83 -0.75 4.58 4.96 1wfpA2 CYS 42 HB2 -0.03 0.20 -0.16 -0.04 2.97 2.94 1wfpA2 CYS 42 HB3 0.21 -0.14 -0.03 -0.04 2.97 2.97 1wfpA2 ARG 43 H 0.06 0.21 0.13 -0.55 8.46 8.32 1wfpA2 ARG 43 HA -0.18 0.12 0.35 -0.75 4.34 3.87 1wfpA2 ARG 43 HB2 -0.01 0.01 0.00 -0.04 1.90 1.86 1wfpA2 ARG 43 HB3 -0.31 0.07 0.06 -0.04 1.80 1.58 1wfpA2 ARG 43 HG2 0.09 0.02 0.07 -0.04 1.67 1.80 1wfpA2 ARG 43 HG3 0.23 -0.02 0.12 -0.04 1.67 1.95 1wfpA2 ARG 43 HD2 0.61 0.04 0.00 -0.04 3.22 3.83 1wfpA2 ARG 43 HD3 0.26 0.02 0.02 -0.04 3.22 3.48 1wfpA2 CYS 44 H 0.00 0.01 -0.36 -0.55 8.50 7.60 1wfpA2 CYS 44 HA -0.16 0.14 0.48 -0.75 4.58 4.28 1wfpA2 CYS 44 HB2 0.10 0.06 0.07 -0.04 2.97 3.16 1wfpA2 CYS 44 HB3 0.15 -0.12 0.11 -0.04 2.97 3.07 1wfpA2 GLY 45 H -0.01 0.37 -0.44 -0.55 8.43 7.80 1wfpA2 GLY 45 HA2 -0.03 0.06 0.31 -0.51 4.01 3.84 1wfpA2 GLY 45 HA3 -0.03 0.18 0.76 -0.51 4.01 4.41 1wfpA2 SER 46 H 0.08 0.02 -0.45 -0.55 8.46 7.56 1wfpA2 SER 46 HA -0.06 0.06 0.19 -0.75 4.49 3.92 1wfpA2 SER 46 HB2 0.18 -0.07 -0.04 -0.04 3.95 3.98 1wfpA2 SER 46 HB3 -0.42 0.01 -0.01 -0.04 3.93 3.47 1wfpA2 THR 47 H -0.24 0.16 0.14 -0.55 8.28 7.79 1wfpA2 THR 47 HA 0.09 0.22 0.83 -0.75 4.39 4.78 1wfpA2 THR 47 HB -0.09 0.06 0.03 -0.04 4.32 4.28 1wfpA2 THR 47 HG23 0.01 -0.00 -0.19 -0.04 1.22 0.99 1wfpA2 PHE 48 H 0.34 0.67 0.12 -0.55 8.34 8.92 1wfpA2 PHE 48 HA 0.02 -0.12 0.97 -0.75 4.62 4.74 1wfpA2 PHE 48 HB2 -0.01 0.19 -0.07 -0.04 3.15 3.21 1wfpA2 PHE 48 HB3 0.03 -0.19 -0.05 -0.04 3.06 2.81 1wfpA2 PHE 48 HD2 -0.11 0.02 -0.12 -0.04 7.28 7.02 1wfpA2 PHE 48 HE2 -0.21 -0.02 -0.23 -0.04 7.38 6.88 1wfpA2 PHE 48 HZ -0.24 -0.00 -0.13 -0.04 7.32 6.90 1wfpA2 CYS 49 H 0.28 -0.02 0.11 -0.55 8.50 8.32 1wfpA2 CYS 49 HA 0.38 0.34 0.80 -0.75 4.58 5.34 1wfpA2 CYS 49 HB2 0.14 0.10 0.13 -0.04 2.97 3.30 1wfpA2 CYS 49 HB3 0.15 0.04 0.04 -0.04 2.97 3.15 1wfpA2 GLY 50 H 0.28 0.28 0.14 -0.55 8.43 8.58 1wfpA2 GLY 50 HA2 -1.38 0.13 0.31 -0.51 4.01 2.55 1wfpA2 GLY 50 HA3 -0.25 0.10 0.33 -0.51 4.01 3.68 1wfpA2 THR 51 H -0.07 -0.12 -0.71 -0.55 8.28 6.83 1wfpA2 THR 51 HA -0.07 0.21 0.65 -0.75 4.39 4.42 1wfpA2 THR 51 HB -0.34 -0.12 0.05 -0.04 4.32 3.87 1wfpA2 THR 51 HG23 -0.33 0.03 -0.03 -0.04 1.22 0.84 1wfpA2 HIS 52 H -0.01 -0.06 -0.04 -0.55 8.41 7.75 1wfpA2 HIS 52 HA 0.14 0.24 0.75 -0.75 4.63 5.01 1wfpA2 HIS 52 HB2 0.24 -0.26 0.17 -0.04 3.26 3.37 1wfpA2 HIS 52 HB3 0.27 0.11 0.11 -0.04 3.20 3.64 1wfpA2 HIS 52 HD2 0.10 -0.19 0.05 -0.04 6.97 6.88 1wfpA2 HIS 52 HE1 0.06 0.08 -0.06 -0.04 7.75 7.79 1wfpA2 ARG 53 H -0.12 0.16 -0.65 -0.55 8.46 7.30 1wfpA2 ARG 53 HA -0.06 0.06 0.39 -0.75 4.34 3.97 1wfpA2 ARG 53 HB2 -0.40 0.02 -0.09 -0.04 1.90 1.39 1wfpA2 ARG 53 HB3 -0.74 0.07 -0.20 -0.04 1.80 0.89 1wfpA2 ARG 53 HG2 -1.20 -0.03 -0.06 -0.04 1.67 0.34 1wfpA2 ARG 53 HG3 -1.19 -0.02 -0.30 -0.04 1.67 0.12 1wfpA2 ARG 53 HD2 -1.12 -0.02 -0.07 -0.04 3.22 1.97 1wfpA2 ARG 53 HD3 -0.84 0.15 0.07 -0.04 3.22 2.56 1wfpA2 TYR 54 H -0.03 0.06 -0.17 -0.55 8.29 7.61 1wfpA2 TYR 54 HA -0.01 0.18 0.50 -0.75 4.56 4.47 1wfpA2 TYR 54 HB2 -0.03 -0.12 0.01 -0.04 3.06 2.87 1wfpA2 TYR 54 HB3 -0.04 0.01 0.11 -0.04 2.98 3.01 1wfpA2 TYR 54 HD2 -0.05 0.02 0.03 -0.04 7.15 7.11 1wfpA2 TYR 54 HE2 -0.09 0.09 0.05 -0.04 6.85 6.86 1wfpA2 PRO 55 HA -0.79 0.21 0.47 -0.51 4.44 3.82 1wfpA2 PRO 55 HB2 0.08 0.06 0.01 -0.04 2.28 2.39 1wfpA2 PRO 55 HB3 0.21 0.01 0.15 -0.04 2.02 2.35 1wfpA2 PRO 55 HG2 -0.05 -0.02 0.13 -0.04 2.03 2.05 1wfpA2 PRO 55 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 1wfpA2 PRO 55 HD2 0.13 0.06 0.24 -0.04 3.68 4.08 1wfpA2 PRO 55 HD3 0.08 0.22 0.23 -0.04 3.65 4.15 1wfpA2 GLU 56 H -0.01 0.11 -0.08 -0.55 8.60 8.07 1wfpA2 GLU 56 HA -0.05 0.11 0.32 -0.75 4.29 3.91 1wfpA2 GLU 56 HB2 -0.05 0.05 -0.01 -0.04 2.09 2.05 1wfpA2 GLU 56 HB3 -0.06 0.01 0.07 -0.04 1.99 1.97 1wfpA2 GLU 56 HG2 0.01 -0.19 -0.01 -0.04 2.34 2.10 1wfpA2 GLU 56 HG3 -0.06 0.07 -0.16 -0.04 2.34 2.15 1wfpA2 SER 57 H 0.06 0.01 -0.53 -0.55 8.46 7.45 1wfpA2 SER 57 HA 0.08 0.09 0.44 -0.75 4.49 4.34 1wfpA2 SER 57 HB2 0.15 -0.08 0.05 -0.04 3.95 4.03 1wfpA2 SER 57 HB3 0.27 0.04 -0.04 -0.04 3.93 4.16 1wfpA2 HIS 58 H -0.05 0.22 -0.43 -0.55 8.41 7.60 1wfpA2 HIS 58 HA 0.06 0.10 0.88 -0.75 4.63 4.92 1wfpA2 HIS 58 HB2 0.22 -0.05 -0.06 -0.04 3.26 3.34 1wfpA2 HIS 58 HB3 0.05 -0.03 -0.11 -0.04 3.20 3.07 1wfpA2 HIS 58 HD2 -0.39 0.42 -0.28 -0.04 6.97 6.67 1wfpA2 HIS 58 HE1 -0.17 -0.16 -0.05 -0.04 7.75 7.32 1wfpA2 GLU 59 H 0.08 0.13 0.01 -0.55 8.60 8.28 1wfpA2 GLU 59 HA 0.00 0.06 0.30 -0.75 4.29 3.89 1wfpA2 GLU 59 HB2 0.07 -0.03 0.15 -0.04 2.09 2.24 1wfpA2 GLU 59 HB3 0.05 0.01 -0.00 -0.04 1.99 2.01 1wfpA2 GLU 59 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 1wfpA2 GLU 59 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 1wfpA2 CYS 60 H -0.06 0.20 0.29 -0.55 8.50 8.38 1wfpA2 CYS 60 HA 0.12 -0.05 0.53 -0.75 4.58 4.43 1wfpA2 CYS 60 HB2 -0.08 0.07 0.22 -0.04 2.97 3.14 1wfpA2 CYS 60 HB3 0.01 0.03 0.18 -0.04 2.97 3.16 1wfpA2 GLN 61 H 0.11 0.17 0.25 -0.55 8.47 8.45 1wfpA2 GLN 61 HA 0.00 0.08 0.35 -0.75 4.36 4.04 1wfpA2 GLN 61 HB2 0.03 0.00 0.02 -0.04 2.15 2.16 1wfpA2 GLN 61 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 1wfpA2 GLN 61 HG2 0.12 -0.17 0.20 -0.04 2.40 2.51 1wfpA2 GLN 61 HG3 0.08 0.03 -0.00 -0.04 2.39 2.45 1wfpA2 GLN 61 HE21 0.11 0.08 0.10 -0.04 6.97 7.22 1wfpA2 GLN 61 HE22 0.07 0.01 0.04 -0.04 7.69 7.78 1wfpA2 PHE 62 H 0.10 -0.07 -0.11 -0.55 8.34 7.71 1wfpA2 PHE 62 HA -0.10 -0.00 0.33 -0.75 4.62 4.10 1wfpA2 PHE 62 HB2 -0.08 0.01 0.04 -0.04 3.15 3.08 1wfpA2 PHE 62 HB3 -0.23 -0.14 -0.07 -0.04 3.06 2.58 1wfpA2 PHE 62 HD2 -0.24 -0.11 -0.11 -0.04 7.28 6.77 1wfpA2 PHE 62 HE2 -0.02 -0.10 -0.03 -0.04 7.38 7.19 1wfpA2 PHE 62 HZ -0.00 -0.08 -0.02 -0.04 7.32 7.17 1wfpA2 ASP 63 H -0.50 0.04 0.17 -0.55 8.40 7.56 1wfpA2 ASP 63 HA -0.36 0.05 0.46 -0.75 4.63 4.03 1wfpA2 ASP 63 HB2 -0.23 0.03 0.10 -0.04 2.71 2.57 1wfpA2 ASP 63 HB3 -0.25 -0.02 0.18 -0.04 2.70 2.57 1wfpA2 PHE 64 H -0.16 0.08 0.20 -0.55 8.34 7.92 1wfpA2 PHE 64 HA -0.18 0.14 0.69 -0.75 4.62 4.51 1wfpA2 PHE 64 HB2 -0.08 0.01 0.12 -0.04 3.15 3.16 1wfpA2 PHE 64 HB3 -0.04 -0.03 0.17 -0.04 3.06 3.12 1wfpA2 PHE 64 HD2 0.02 -0.01 0.06 -0.04 7.28 7.30 1wfpA2 PHE 64 HE2 0.04 -0.03 0.03 -0.04 7.38 7.38 1wfpA2 PHE 64 HZ 0.00 -0.09 0.05 -0.04 7.32 7.24 1wfpA2 LYS 65 H 0.22 0.12 0.19 -0.55 8.42 8.39 1wfpA2 LYS 65 HA 0.03 0.25 0.92 -0.75 4.32 4.77 1wfpA2 LYS 65 HB2 0.08 0.08 -0.06 -0.04 1.87 1.92 1wfpA2 LYS 65 HB3 0.08 -0.03 0.01 -0.04 1.79 1.81 1wfpA2 LYS 65 HG2 0.03 0.03 -0.20 -0.04 1.46 1.28 1wfpA2 LYS 65 HG3 0.03 -0.03 0.09 -0.04 1.46 1.50 1wfpA2 LYS 65 HD2 0.05 0.03 -0.03 -0.04 1.69 1.69 1wfpA2 LYS 65 HD3 0.05 -0.00 -0.07 -0.04 1.68 1.62 1wfpA2 LYS 65 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1wfpA2 LYS 65 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1wfpA2 GLY 66 H 0.02 0.19 0.08 -0.55 8.43 8.18 1wfpA2 GLY 66 HA2 -0.00 0.07 0.47 -0.51 4.01 4.04 1wfpA2 GLY 66 HA3 0.00 0.07 0.40 -0.51 4.01 3.97 1wfpA2 VAL 67 H -0.02 0.59 0.21 -0.55 8.24 8.48 1wfpA2 VAL 67 HA -0.01 0.21 0.78 -0.75 4.13 4.36 1wfpA2 VAL 67 HB 0.01 -0.03 -0.08 -0.04 2.12 1.98 1wfpA2 VAL 67 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.88 1wfpA2 VAL 67 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.91 1wfpA2 ALA 68 H -0.05 0.01 0.12 -0.55 8.40 7.93 1wfpA2 ALA 68 HA -0.06 -0.06 0.42 -0.75 4.34 3.89 1wfpA2 ALA 68 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 1wfpA2 SER 69 H -0.04 -0.00 0.24 -0.55 8.46 8.11 1wfpA2 SER 69 HA -0.02 0.15 0.45 -0.75 4.49 4.32 1wfpA2 SER 69 HB2 -0.02 0.03 0.17 -0.04 3.95 4.09 1wfpA2 SER 69 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 1wfpA2 GLY 70 H -0.01 0.13 0.02 -0.55 8.43 8.02 1wfpA2 GLY 70 HA2 -0.02 0.06 0.48 -0.51 4.01 4.03 1wfpA2 GLY 70 HA3 -0.01 0.10 0.38 -0.51 4.01 3.96 1wfpA2 PRO 71 HA -0.01 0.12 0.44 -0.51 4.44 4.48 1wfpA2 PRO 71 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 1wfpA2 PRO 71 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1wfpA2 PRO 71 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.98 1wfpA2 PRO 71 HG3 -0.01 0.04 0.04 -0.04 2.03 2.05 1wfpA2 PRO 71 HD2 -0.02 0.13 0.12 -0.04 3.68 3.87 1wfpA2 PRO 71 HD3 -0.01 0.08 0.08 -0.04 3.65 3.75 1wfpA2 SER 72 H -0.01 -0.07 -0.84 -0.55 8.46 7.00 1wfpA2 SER 72 HA -0.01 0.08 0.43 -0.75 4.49 4.24 1wfpA2 SER 72 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.92 1wfpA2 SER 72 HB3 -0.01 -0.04 0.00 -0.04 3.93 3.85 1wfpA2 SER 73 H -0.01 0.11 0.06 -0.55 8.46 8.07 1wfpA2 SER 73 HA -0.01 0.25 0.68 -0.75 4.49 4.67 1wfpA2 SER 73 HB2 -0.00 0.03 0.09 -0.04 3.95 4.02 1wfpA2 SER 73 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.01 1wfpA2 GLY 74 H -0.01 0.27 -0.73 -0.55 8.43 7.42 1wfpA2 GLY 74 HA2 -0.01 0.18 0.47 -0.51 4.01 4.14 1wfpA2 GLY 74 HA3 -0.01 0.03 0.09 -0.51 4.01 3.61