============================================================================= 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 2 1.000 9.896 -11.213 29.382 -99.200 -91.000 PHE 25 1.000 5.216 -33.285 20.974 -99.200 -91.000 HIS 26 0.900 3.575 -24.857 19.742 -99.200 -91.000 HIS 27 0.900 9.901 -25.561 17.989 -99.200 -91.000 PHE 41 1.000 3.383 -18.534 29.199 -99.200 -91.000 HIS 44 0.900 -0.937 -20.057 16.725 -99.200 -91.000 TYR 60 0.840 4.641 -15.458 39.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wapN1 ASP 8 HA 0.05 -0.05 0.18 -0.75 4.63 4.06 1wapN1 ASP 8 HB2 0.00 -0.00 0.08 -0.04 2.71 2.74 1wapN1 ASP 8 HB3 0.01 0.02 0.01 -0.04 2.70 2.69 1wapN1 PHE 9 H -0.53 0.14 0.18 -0.55 8.34 7.57 1wapN1 PHE 9 HA -0.08 0.26 1.02 -0.75 4.62 5.06 1wapN1 PHE 9 HB2 -0.05 0.03 -0.17 -0.04 3.15 2.92 1wapN1 PHE 9 HB3 -0.02 -0.01 -0.30 -0.04 3.06 2.70 1wapN1 PHE 9 HD2 -0.01 0.05 -0.32 -0.04 7.28 6.96 1wapN1 PHE 9 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.22 1wapN1 PHE 9 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.20 1wapN1 VAL 10 H 0.10 0.55 0.34 -0.55 8.24 8.69 1wapN1 VAL 10 HA -0.01 0.21 0.96 -0.75 4.13 4.54 1wapN1 VAL 10 HB -0.00 0.04 0.04 -0.04 2.12 2.16 1wapN1 VAL 10 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.71 1wapN1 VAL 10 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 1wapN1 VAL 11 H 0.06 0.69 0.39 -0.55 8.24 8.83 1wapN1 VAL 11 HA 0.07 0.25 1.10 -0.75 4.13 4.80 1wapN1 VAL 11 HB 0.07 -0.07 0.20 -0.04 2.12 2.28 1wapN1 VAL 11 HG13 0.04 0.00 -0.13 -0.04 0.97 0.84 1wapN1 VAL 11 HG23 0.20 0.00 -0.10 -0.04 0.95 1.02 1wapN1 ILE 12 H 0.02 0.72 0.33 -0.55 8.25 8.77 1wapN1 ILE 12 HA 0.01 0.35 1.03 -0.75 4.18 4.82 1wapN1 ILE 12 HB -0.00 -0.06 0.06 -0.04 1.89 1.85 1wapN1 ILE 12 HG12 0.00 0.04 -0.20 -0.04 1.49 1.29 1wapN1 ILE 12 HG13 0.01 -0.12 -0.71 -0.04 1.21 0.35 1wapN1 ILE 12 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.64 1wapN1 ILE 12 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.64 1wapN1 LYS 13 H 0.01 0.65 0.30 -0.55 8.42 8.82 1wapN1 LYS 13 HA 0.00 0.30 1.05 -0.75 4.32 4.92 1wapN1 LYS 13 HB2 0.01 -0.00 -0.04 -0.04 1.87 1.79 1wapN1 LYS 13 HB3 0.01 -0.07 0.14 -0.04 1.79 1.82 1wapN1 LYS 13 HG2 0.00 -0.06 -0.54 -0.04 1.46 0.82 1wapN1 LYS 13 HG3 0.00 0.14 -0.23 -0.04 1.46 1.33 1wapN1 LYS 13 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.56 1wapN1 LYS 13 HD3 0.00 -0.07 -0.08 -0.04 1.68 1.50 1wapN1 LYS 13 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.85 1wapN1 LYS 13 HE3 0.00 0.09 -0.06 -0.04 2.99 2.99 1wapN1 ALA 14 H -0.00 0.64 0.16 -0.55 8.40 8.65 1wapN1 ALA 14 HA -0.01 0.07 0.71 -0.75 4.34 4.36 1wapN1 ALA 14 HB3 -0.01 0.08 -0.09 -0.04 1.41 1.35 1wapN1 VAL 15 H -0.00 0.65 0.46 -0.55 8.24 8.81 1wapN1 VAL 15 HA -0.00 0.09 0.68 -0.75 4.13 4.14 1wapN1 VAL 15 HB -0.00 0.11 -0.19 -0.04 2.12 1.99 1wapN1 VAL 15 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 1wapN1 VAL 15 HG23 0.00 0.01 -0.10 -0.04 0.95 0.83 1wapN1 GLU 16 H -0.01 0.31 0.22 -0.55 8.60 8.58 1wapN1 GLU 16 HA -0.01 0.19 0.76 -0.75 4.29 4.48 1wapN1 GLU 16 HB2 -0.01 0.03 0.01 -0.04 2.09 2.08 1wapN1 GLU 16 HB3 -0.01 -0.02 0.18 -0.04 1.99 2.10 1wapN1 GLU 16 HG2 -0.00 -0.12 -0.34 -0.04 2.34 1.83 1wapN1 GLU 16 HG3 -0.01 -0.06 -0.00 -0.04 2.34 2.24 1wapN1 ASP 17 H -0.01 0.14 0.17 -0.55 8.40 8.16 1wapN1 ASP 17 HA -0.01 -0.05 0.57 -0.75 4.63 4.39 1wapN1 ASP 17 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1wapN1 ASP 17 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 1wapN1 GLY 18 H -0.02 0.13 0.21 -0.55 8.43 8.21 1wapN1 GLY 18 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 1wapN1 GLY 18 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 1wapN1 VAL 19 H -0.02 0.26 -0.03 -0.55 8.24 7.90 1wapN1 VAL 19 HA -0.03 0.22 0.73 -0.75 4.13 4.31 1wapN1 VAL 19 HB -0.02 0.11 0.11 -0.04 2.12 2.29 1wapN1 VAL 19 HG13 -0.02 -0.02 -0.32 -0.04 0.97 0.58 1wapN1 VAL 19 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 1wapN1 ASN 20 H -0.04 0.65 0.32 -0.55 8.53 8.91 1wapN1 ASN 20 HA -0.07 0.21 0.83 -0.75 4.76 4.98 1wapN1 ASN 20 HB2 -0.08 0.01 0.11 -0.04 2.88 2.87 1wapN1 ASN 20 HB3 -0.11 -0.05 -0.14 -0.04 2.79 2.45 1wapN1 ASN 20 HD21 -0.09 -0.03 -0.17 -0.04 7.03 6.70 1wapN1 ASN 20 HD22 -0.10 0.02 -0.36 -0.04 7.74 7.25 1wapN1 VAL 21 H -0.07 0.69 0.15 -0.55 8.24 8.46 1wapN1 VAL 21 HA -0.04 0.21 0.87 -0.75 4.13 4.42 1wapN1 VAL 21 HB -0.02 0.02 0.13 -0.04 2.12 2.20 1wapN1 VAL 21 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1wapN1 VAL 21 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.68 1wapN1 ILE 22 H -0.05 0.89 0.30 -0.55 8.25 8.85 1wapN1 ILE 22 HA -0.11 0.25 1.04 -0.75 4.18 4.61 1wapN1 ILE 22 HB -0.05 -0.07 0.09 -0.04 1.89 1.83 1wapN1 ILE 22 HG12 -0.15 -0.04 -0.18 -0.04 1.49 1.08 1wapN1 ILE 22 HG13 -0.09 -0.00 -0.36 -0.04 1.21 0.71 1wapN1 ILE 22 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.68 1wapN1 ILE 22 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.59 1wapN1 GLY 23 H -0.14 0.61 0.41 -0.55 8.43 8.76 1wapN1 GLY 23 HA2 -0.04 0.22 1.01 -0.51 4.01 4.70 1wapN1 GLY 23 HA3 -0.23 -0.00 0.39 -0.51 4.01 3.65 1wapN1 LEU 24 H 0.06 0.66 0.38 -0.55 8.37 8.92 1wapN1 LEU 24 HA 0.06 0.19 0.79 -0.75 4.35 4.63 1wapN1 LEU 24 HB2 0.09 0.06 0.06 -0.04 1.64 1.81 1wapN1 LEU 24 HB3 0.08 0.06 -0.09 -0.04 1.64 1.66 1wapN1 LEU 24 HG 0.08 -0.02 -0.27 -0.04 1.64 1.39 1wapN1 LEU 24 HD13 0.04 -0.02 -0.43 -0.04 0.93 0.49 1wapN1 LEU 24 HD23 0.06 -0.00 -0.18 -0.04 0.89 0.72 1wapN1 THR 25 H 0.13 0.47 0.31 -0.55 8.28 8.64 1wapN1 THR 25 HA 0.27 0.24 0.50 -0.75 4.39 4.64 1wapN1 THR 25 HB 0.09 0.14 -0.02 -0.04 4.32 4.50 1wapN1 THR 25 HG23 0.15 0.05 -0.01 -0.04 1.22 1.37 1wapN1 ARG 26 H 0.11 0.39 0.14 -0.55 8.46 8.56 1wapN1 ARG 26 HA 0.05 0.03 0.60 -0.75 4.34 4.27 1wapN1 ARG 26 HB2 0.05 -0.07 -0.22 -0.04 1.90 1.62 1wapN1 ARG 26 HB3 -0.01 0.12 0.11 -0.04 1.80 1.98 1wapN1 ARG 26 HG2 -0.01 -0.04 -0.13 -0.04 1.67 1.44 1wapN1 ARG 26 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 1wapN1 ARG 26 HD2 -0.05 0.09 0.05 -0.04 3.22 3.28 1wapN1 ARG 26 HD3 -0.01 -0.08 -0.01 -0.04 3.22 3.07 1wapN1 GLY 27 H 0.02 0.19 0.18 -0.55 8.43 8.27 1wapN1 GLY 27 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 1wapN1 GLY 27 HA3 0.01 0.10 0.79 -0.51 4.01 4.40 1wapN1 THR 28 H 0.01 0.10 0.15 -0.55 8.28 7.99 1wapN1 THR 28 HA 0.01 0.07 0.29 -0.75 4.39 4.00 1wapN1 THR 28 HB 0.00 0.02 0.10 -0.04 4.32 4.40 1wapN1 THR 28 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 1wapN1 ASP 29 H 0.01 0.03 -0.20 -0.55 8.40 7.69 1wapN1 ASP 29 HA 0.01 0.14 0.70 -0.75 4.63 4.73 1wapN1 ASP 29 HB2 0.01 -0.00 -0.09 -0.04 2.71 2.59 1wapN1 ASP 29 HB3 0.00 0.00 -0.09 -0.04 2.70 2.58 1wapN1 THR 30 H 0.02 0.17 0.06 -0.55 8.28 7.98 1wapN1 THR 30 HA 0.04 0.31 0.89 -0.75 4.39 4.87 1wapN1 THR 30 HB 0.03 -0.05 0.15 -0.04 4.32 4.40 1wapN1 THR 30 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.10 1wapN1 LYS 31 H 0.04 0.23 0.12 -0.55 8.42 8.26 1wapN1 LYS 31 HA 0.01 0.15 0.67 -0.75 4.32 4.39 1wapN1 LYS 31 HB2 -0.23 0.05 0.09 -0.04 1.87 1.74 1wapN1 LYS 31 HB3 -0.06 0.05 -0.08 -0.04 1.79 1.65 1wapN1 LYS 31 HG2 -0.02 -0.06 -0.16 -0.04 1.46 1.18 1wapN1 LYS 31 HG3 -0.08 0.07 -0.22 -0.04 1.46 1.20 1wapN1 LYS 31 HD2 -0.12 0.03 -0.05 -0.04 1.69 1.50 1wapN1 LYS 31 HD3 -0.05 -0.03 -0.12 -0.04 1.68 1.45 1wapN1 LYS 31 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.82 1wapN1 LYS 31 HE3 -0.04 0.02 -0.08 -0.04 2.99 2.85 1wapN1 PHE 32 H -0.07 0.12 0.13 -0.55 8.34 7.96 1wapN1 PHE 32 HA -0.06 0.27 0.73 -0.75 4.62 4.80 1wapN1 PHE 32 HB2 -0.07 0.01 -0.01 -0.04 3.15 3.03 1wapN1 PHE 32 HB3 -0.03 -0.01 0.02 -0.04 3.06 3.00 1wapN1 PHE 32 HD2 -0.02 -0.02 -0.19 -0.04 7.28 7.00 1wapN1 PHE 32 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 1wapN1 PHE 32 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1wapN1 HIS 33 H -0.19 0.56 0.36 -0.55 8.41 8.59 1wapN1 HIS 33 HA -0.01 0.18 0.85 -0.75 4.63 4.90 1wapN1 HIS 33 HB2 0.04 -0.02 0.10 -0.04 3.26 3.34 1wapN1 HIS 33 HB3 0.03 0.02 -0.01 -0.04 3.20 3.19 1wapN1 HIS 33 HD2 0.09 0.02 -0.28 -0.04 6.97 6.76 1wapN1 HIS 33 HE1 0.09 -0.03 -0.09 -0.04 7.75 7.68 1wapN1 HIS 34 H -0.03 0.21 0.19 -0.55 8.41 8.23 1wapN1 HIS 34 HA 0.12 0.10 0.60 -0.75 4.63 4.70 1wapN1 HIS 34 HB2 0.22 0.16 -0.17 -0.04 3.26 3.43 1wapN1 HIS 34 HB3 0.06 -0.08 -0.04 -0.04 3.20 3.10 1wapN1 HIS 34 HD2 0.03 -0.03 -0.17 -0.04 6.97 6.75 1wapN1 HIS 34 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 1wapN1 SER 35 H -0.37 0.23 0.11 -0.55 8.46 7.88 1wapN1 SER 35 HA -0.27 0.20 0.85 -0.75 4.49 4.52 1wapN1 SER 35 HB2 -0.22 0.00 0.09 -0.04 3.95 3.78 1wapN1 SER 35 HB3 -0.21 0.02 -0.08 -0.04 3.93 3.62 1wapN1 GLU 36 H -0.21 0.91 0.22 -0.55 8.60 8.98 1wapN1 GLU 36 HA -0.09 0.13 0.93 -0.75 4.29 4.51 1wapN1 GLU 36 HB2 0.22 -0.01 0.04 -0.04 2.09 2.29 1wapN1 GLU 36 HB3 0.02 -0.02 0.16 -0.04 1.99 2.10 1wapN1 GLU 36 HG2 0.06 -0.04 -0.07 -0.04 2.34 2.26 1wapN1 GLU 36 HG3 0.03 0.13 -0.30 -0.04 2.34 2.16 1wapN1 LYS 37 H -0.03 0.16 0.14 -0.55 8.42 8.13 1wapN1 LYS 37 HA -0.05 0.23 0.61 -0.75 4.32 4.35 1wapN1 LYS 37 HB2 -0.02 -0.03 -0.04 -0.04 1.87 1.73 1wapN1 LYS 37 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 1wapN1 LYS 37 HG2 -0.00 0.02 0.09 -0.04 1.46 1.53 1wapN1 LYS 37 HG3 -0.00 -0.03 0.19 -0.04 1.46 1.58 1wapN1 LYS 37 HD2 -0.01 -0.06 -0.22 -0.04 1.69 1.36 1wapN1 LYS 37 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1wapN1 LYS 37 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1wapN1 LYS 37 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1wapN1 LEU 38 H -0.03 0.78 0.23 -0.55 8.37 8.81 1wapN1 LEU 38 HA -0.01 0.07 0.74 -0.75 4.35 4.40 1wapN1 LEU 38 HB2 -0.01 0.04 -0.28 -0.04 1.64 1.35 1wapN1 LEU 38 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 1wapN1 LEU 38 HG -0.01 0.07 -0.15 -0.04 1.64 1.51 1wapN1 LEU 38 HD13 -0.00 -0.01 -0.28 -0.04 0.93 0.59 1wapN1 LEU 38 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.65 1wapN1 ASP 39 H -0.01 0.19 0.08 -0.55 8.40 8.11 1wapN1 ASP 39 HA -0.01 -0.06 0.65 -0.75 4.63 4.45 1wapN1 ASP 39 HB2 -0.00 0.04 0.02 -0.04 2.71 2.73 1wapN1 ASP 39 HB3 -0.01 0.05 0.01 -0.04 2.70 2.72 1wapN1 LYS 40 H -0.01 0.02 0.03 -0.55 8.42 7.91 1wapN1 LYS 40 HA -0.01 0.07 -0.15 -0.75 4.32 3.48 1wapN1 LYS 40 HB2 -0.01 -0.16 -0.13 -0.04 1.87 1.53 1wapN1 LYS 40 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1wapN1 LYS 40 HG2 -0.00 0.04 -0.35 -0.04 1.46 1.10 1wapN1 LYS 40 HG3 -0.00 0.17 -0.37 -0.04 1.46 1.21 1wapN1 LYS 40 HD2 -0.00 -0.13 0.05 -0.04 1.69 1.56 1wapN1 LYS 40 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1wapN1 LYS 40 HE2 -0.00 0.20 0.06 -0.04 2.99 3.21 1wapN1 LYS 40 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 1wapN1 GLY 41 H -0.00 0.77 0.17 -0.55 8.43 8.82 1wapN1 GLY 41 HA2 -0.00 0.02 0.36 -0.51 4.01 3.88 1wapN1 GLY 41 HA3 -0.00 0.06 0.62 -0.51 4.01 4.18 1wapN1 GLU 42 H -0.00 0.48 -0.16 -0.55 8.60 8.38 1wapN1 GLU 42 HA -0.00 0.11 0.60 -0.75 4.29 4.24 1wapN1 GLU 42 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.05 1wapN1 GLU 42 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 1wapN1 GLU 42 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 1wapN1 GLU 42 HG3 -0.00 0.08 -0.19 -0.04 2.34 2.19 1wapN1 VAL 43 H -0.01 0.19 0.21 -0.55 8.24 8.08 1wapN1 VAL 43 HA -0.00 0.33 1.06 -0.75 4.13 4.77 1wapN1 VAL 43 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1wapN1 VAL 43 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.73 1wapN1 VAL 43 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 1wapN1 ILE 44 H -0.00 0.64 0.34 -0.55 8.25 8.68 1wapN1 ILE 44 HA -0.01 0.18 0.75 -0.75 4.18 4.35 1wapN1 ILE 44 HB -0.00 0.02 -0.01 -0.04 1.89 1.85 1wapN1 ILE 44 HG12 -0.01 -0.02 -0.32 -0.04 1.49 1.10 1wapN1 ILE 44 HG13 -0.01 0.01 0.05 -0.04 1.21 1.22 1wapN1 ILE 44 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.84 1wapN1 ILE 44 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 1wapN1 ILE 45 H -0.03 0.24 0.07 -0.55 8.25 7.98 1wapN1 ILE 45 HA 0.01 0.27 0.99 -0.75 4.18 4.69 1wapN1 ILE 45 HB -0.13 -0.02 0.15 -0.04 1.89 1.85 1wapN1 ILE 45 HG12 -0.10 0.01 -0.05 -0.04 1.49 1.31 1wapN1 ILE 45 HG13 -0.03 0.03 -0.20 -0.04 1.21 0.97 1wapN1 ILE 45 HG23 -0.32 0.01 -0.11 -0.04 0.93 0.46 1wapN1 ILE 45 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.66 1wapN1 ALA 46 H 0.03 0.56 0.23 -0.55 8.40 8.67 1wapN1 ALA 46 HA -0.03 0.14 0.94 -0.75 4.34 4.64 1wapN1 ALA 46 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27 1wapN1 GLN 47 H -0.02 0.09 0.14 -0.55 8.47 8.13 1wapN1 GLN 47 HA 0.05 0.21 1.02 -0.75 4.36 4.88 1wapN1 GLN 47 HB2 0.03 -0.14 0.01 -0.04 2.15 2.01 1wapN1 GLN 47 HB3 0.09 0.34 0.12 -0.04 2.02 2.52 1wapN1 GLN 47 HG2 0.17 0.03 -0.13 -0.04 2.40 2.42 1wapN1 GLN 47 HG3 0.02 -0.10 -0.08 -0.04 2.39 2.19 1wapN1 GLN 47 HE21 0.06 -0.04 -0.01 -0.04 6.97 6.94 1wapN1 GLN 47 HE22 0.12 0.00 -0.05 -0.04 7.69 7.72 1wapN1 PHE 48 H 0.11 0.64 0.31 -0.55 8.34 8.85 1wapN1 PHE 48 HA 0.06 0.07 0.75 -0.75 4.62 4.75 1wapN1 PHE 48 HB2 0.02 0.07 0.12 -0.04 3.15 3.32 1wapN1 PHE 48 HB3 0.03 0.06 0.12 -0.04 3.06 3.23 1wapN1 PHE 48 HD2 0.02 0.10 -0.19 -0.04 7.28 7.16 1wapN1 PHE 48 HE2 -0.02 -0.12 -0.27 -0.04 7.38 6.93 1wapN1 PHE 48 HZ -0.01 -0.05 -0.11 -0.04 7.32 7.11 1wapN1 THR 49 H 0.19 0.61 0.30 -0.55 8.28 8.84 1wapN1 THR 49 HA 0.08 0.23 0.81 -0.75 4.39 4.76 1wapN1 THR 49 HB 0.08 -0.07 0.12 -0.04 4.32 4.42 1wapN1 THR 49 HG23 0.06 0.08 -0.36 -0.04 1.22 0.96 1wapN1 GLU 50 H 0.03 0.16 0.15 -0.55 8.60 8.39 1wapN1 GLU 50 HA -0.07 0.12 0.47 -0.75 4.29 4.05 1wapN1 GLU 50 HB2 -0.07 0.03 0.14 -0.04 2.09 2.14 1wapN1 GLU 50 HB3 -0.10 -0.05 0.13 -0.04 1.99 1.93 1wapN1 GLU 50 HG2 -0.75 0.03 -0.25 -0.04 2.34 1.32 1wapN1 GLU 50 HG3 -0.21 0.02 0.06 -0.04 2.34 2.16 1wapN1 HIS 51 H 0.08 0.00 -0.22 -0.55 8.41 7.73 1wapN1 HIS 51 HA -0.02 0.28 0.88 -0.75 4.63 5.02 1wapN1 HIS 51 HB2 -0.15 -0.01 0.01 -0.04 3.26 3.07 1wapN1 HIS 51 HB3 -0.27 0.02 0.07 -0.04 3.20 2.98 1wapN1 HIS 51 HD2 -0.07 0.03 0.00 -0.04 6.97 6.89 1wapN1 HIS 51 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 1wapN1 THR 52 H 0.14 0.09 -0.20 -0.55 8.28 7.76 1wapN1 THR 52 HA 0.29 0.35 0.92 -0.75 4.39 5.19 1wapN1 THR 52 HB 0.15 -0.02 0.16 -0.04 4.32 4.57 1wapN1 THR 52 HG23 0.13 -0.01 -0.09 -0.04 1.22 1.21 1wapN1 SER 53 H 0.19 0.46 0.17 -0.55 8.46 8.73 1wapN1 SER 53 HA 0.24 0.19 0.90 -0.75 4.49 5.06 1wapN1 SER 53 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 1wapN1 SER 53 HB3 0.07 0.01 -0.06 -0.04 3.93 3.90 1wapN1 ALA 54 H 0.23 0.26 0.16 -0.55 8.40 8.50 1wapN1 ALA 54 HA 0.33 0.13 0.51 -0.75 4.34 4.55 1wapN1 ALA 54 HB3 0.10 0.03 -0.06 -0.04 1.41 1.43 1wapN1 ILE 55 H 0.22 0.27 0.11 -0.55 8.25 8.30 1wapN1 ILE 55 HA 0.03 0.32 0.98 -0.75 4.18 4.76 1wapN1 ILE 55 HB 0.01 -0.03 0.00 -0.04 1.89 1.84 1wapN1 ILE 55 HG12 -0.10 0.03 -0.17 -0.04 1.49 1.20 1wapN1 ILE 55 HG13 -0.08 -0.13 -0.56 -0.04 1.21 0.40 1wapN1 ILE 55 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.59 1wapN1 ILE 55 HD13 -0.63 0.03 -0.27 -0.04 0.88 -0.02 1wapN1 LYS 56 H 0.00 0.63 0.30 -0.55 8.42 8.80 1wapN1 LYS 56 HA 0.02 0.16 0.89 -0.75 4.32 4.65 1wapN1 LYS 56 HB2 0.02 0.02 -0.08 -0.04 1.87 1.79 1wapN1 LYS 56 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.76 1wapN1 LYS 56 HG2 -0.01 0.00 -0.25 -0.04 1.46 1.16 1wapN1 LYS 56 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 1wapN1 LYS 56 HD2 0.02 0.01 -0.08 -0.04 1.69 1.60 1wapN1 LYS 56 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.50 1wapN1 LYS 56 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1wapN1 LYS 56 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1wapN1 VAL 57 H 0.00 0.22 0.12 -0.55 8.24 8.04 1wapN1 VAL 57 HA -0.02 0.32 1.01 -0.75 4.13 4.68 1wapN1 VAL 57 HB -0.00 -0.01 0.04 -0.04 2.12 2.10 1wapN1 VAL 57 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.69 1wapN1 VAL 57 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.71 1wapN1 ARG 58 H -0.03 0.63 0.24 -0.55 8.46 8.75 1wapN1 ARG 58 HA -0.02 0.13 0.84 -0.75 4.34 4.54 1wapN1 ARG 58 HB2 -0.04 -0.00 -0.13 -0.04 1.90 1.69 1wapN1 ARG 58 HB3 -0.05 -0.02 0.16 -0.04 1.80 1.85 1wapN1 ARG 58 HG2 -0.04 0.00 -0.12 -0.04 1.67 1.48 1wapN1 ARG 58 HG3 -0.03 0.02 0.04 -0.04 1.67 1.67 1wapN1 ARG 58 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 1wapN1 ARG 58 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 1wapN1 GLY 59 H -0.02 0.24 0.02 -0.55 8.43 8.13 1wapN1 GLY 59 HA2 -0.02 -0.00 0.15 -0.51 4.01 3.64 1wapN1 GLY 59 HA3 -0.02 0.19 0.69 -0.51 4.01 4.36 1wapN1 GLU 60 H -0.01 0.16 -0.00 -0.55 8.60 8.20 1wapN1 GLU 60 HA -0.00 0.34 0.63 -0.75 4.29 4.50 1wapN1 GLU 60 HB2 -0.01 -0.10 0.14 -0.04 2.09 2.08 1wapN1 GLU 60 HB3 -0.00 0.09 0.00 -0.04 1.99 2.04 1wapN1 GLU 60 HG2 -0.01 -0.14 0.00 -0.04 2.34 2.15 1wapN1 GLU 60 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1wapN1 ALA 61 H -0.00 0.60 0.31 -0.55 8.40 8.77 1wapN1 ALA 61 HA -0.00 0.15 0.84 -0.75 4.34 4.58 1wapN1 ALA 61 HB3 -0.00 0.00 -0.35 -0.04 1.41 1.02 1wapN1 LEU 62 H 0.00 0.59 0.33 -0.55 8.37 8.75 1wapN1 LEU 62 HA 0.01 0.17 1.00 -0.75 4.35 4.78 1wapN1 LEU 62 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 1wapN1 LEU 62 HB3 0.01 -0.03 0.17 -0.04 1.64 1.75 1wapN1 LEU 62 HG 0.01 0.02 -0.27 -0.04 1.64 1.37 1wapN1 LEU 62 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 1wapN1 LEU 62 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.80 1wapN1 ILE 63 H 0.01 0.60 0.40 -0.55 8.25 8.71 1wapN1 ILE 63 HA 0.01 0.35 1.12 -0.75 4.18 4.90 1wapN1 ILE 63 HB 0.02 -0.01 0.15 -0.04 1.89 2.01 1wapN1 ILE 63 HG12 0.01 0.02 -0.13 -0.04 1.49 1.35 1wapN1 ILE 63 HG13 0.01 -0.11 -0.40 -0.04 1.21 0.66 1wapN1 ILE 63 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1wapN1 ILE 63 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1wapN1 GLN 64 H 0.02 0.68 0.39 -0.55 8.47 9.01 1wapN1 GLN 64 HA 0.01 0.28 1.15 -0.75 4.36 5.06 1wapN1 GLN 64 HB2 0.04 -0.08 0.11 -0.04 2.15 2.19 1wapN1 GLN 64 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 1wapN1 GLN 64 HG2 0.02 0.02 -0.05 -0.04 2.40 2.35 1wapN1 GLN 64 HG3 0.02 -0.04 -0.20 -0.04 2.39 2.13 1wapN1 GLN 64 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 1wapN1 GLN 64 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.60 1wapN1 THR 65 H -0.01 0.75 0.35 -0.55 8.28 8.81 1wapN1 THR 65 HA -0.14 0.25 0.80 -0.75 4.39 4.55 1wapN1 THR 65 HB -0.29 0.00 0.24 -0.04 4.32 4.23 1wapN1 THR 65 HG23 -0.05 0.03 -0.18 -0.04 1.22 0.98 1wapN1 ALA 66 H -0.30 0.24 0.20 -0.55 8.40 7.99 1wapN1 ALA 66 HA -0.06 0.10 0.52 -0.75 4.34 4.14 1wapN1 ALA 66 HB3 -0.19 0.02 0.13 -0.04 1.41 1.33 1wapN1 TYR 67 H -0.10 -0.02 -0.45 -0.55 8.29 7.17 1wapN1 TYR 67 HA -0.01 0.19 0.67 -0.75 4.56 4.66 1wapN1 TYR 67 HB2 -0.01 0.01 -0.08 -0.04 3.06 2.94 1wapN1 TYR 67 HB3 -0.01 0.03 0.08 -0.04 2.98 3.04 1wapN1 TYR 67 HD2 -0.01 0.06 -0.27 -0.04 7.15 6.89 1wapN1 TYR 67 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1wapN1 GLY 68 H 0.05 0.36 -0.17 -0.55 8.43 8.12 1wapN1 GLY 68 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 1wapN1 GLY 68 HA3 0.05 0.19 0.92 -0.51 4.01 4.67 1wapN1 GLU 69 H 0.03 0.15 0.22 -0.55 8.60 8.46 1wapN1 GLU 69 HA 0.02 0.42 1.10 -0.75 4.29 5.08 1wapN1 GLU 69 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 1wapN1 GLU 69 HB3 0.02 0.02 0.08 -0.04 1.99 2.06 1wapN1 GLU 69 HG2 0.02 0.06 -0.07 -0.04 2.34 2.31 1wapN1 GLU 69 HG3 0.02 -0.08 -0.04 -0.04 2.34 2.20 1wapN1 MET 70 H 0.02 0.60 0.43 -0.55 8.47 8.97 1wapN1 MET 70 HA 0.02 0.11 0.68 -0.75 4.52 4.58 1wapN1 MET 70 HB2 0.03 0.06 -0.22 -0.04 2.15 1.98 1wapN1 MET 70 HB3 0.02 -0.05 0.00 -0.04 2.03 1.96 1wapN1 MET 70 HG2 0.03 -0.02 -0.08 -0.04 2.63 2.52 1wapN1 MET 70 HG3 0.02 0.05 -0.20 -0.04 2.56 2.39 1wapN1 MET 70 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.07 1wapN1 LYS 71 H 0.01 0.20 0.17 -0.55 8.42 8.25 1wapN1 LYS 71 HA 0.01 0.25 1.31 -0.75 4.32 5.14 1wapN1 LYS 71 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 1wapN1 LYS 71 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 1wapN1 LYS 71 HG2 0.00 -0.10 -0.27 -0.04 1.46 1.05 1wapN1 LYS 71 HG3 0.00 0.33 0.23 -0.04 1.46 1.98 1wapN1 LYS 71 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.58 1wapN1 LYS 71 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 1wapN1 LYS 71 HE2 0.00 0.22 0.12 -0.04 2.99 3.29 1wapN1 LYS 71 HE3 0.00 -0.10 -0.06 -0.04 2.99 2.79 1wapN1 SER 72 H 0.00 0.38 0.27 -0.55 8.46 8.57 1wapN1 SER 72 HA 0.00 0.17 1.01 -0.75 4.49 4.92 1wapN1 SER 72 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 1wapN1 SER 72 HB3 0.00 -0.04 0.03 -0.04 3.93 3.89 1wapN1 GLU 73 H -0.00 0.22 0.19 -0.55 8.60 8.46 1wapN1 GLU 73 HA -0.00 0.09 0.89 -0.75 4.29 4.51 1wapN1 GLU 73 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.05 1wapN1 GLU 73 HB3 -0.00 -0.00 -0.02 -0.04 1.99 1.93 1wapN1 GLU 73 HG2 0.00 0.10 -0.41 -0.04 2.34 1.99 1wapN1 GLU 73 HG3 0.00 0.02 -0.56 -0.04 2.34 1.76 1wapN1 LYS 74 H -0.00 0.12 0.01 -0.55 8.42 7.99 1wapN1 LYS 74 HA -0.01 0.05 0.03 -0.75 4.32 3.64 1wapN1 LYS 74 HB2 -0.01 0.00 0.09 -0.04 1.87 1.92 1wapN1 LYS 74 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 1wapN1 LYS 74 HG2 -0.01 0.07 0.02 -0.04 1.46 1.50 1wapN1 LYS 74 HG3 -0.01 -0.17 0.00 -0.04 1.46 1.24 1wapN1 LYS 74 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1wapN1 LYS 74 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 1wapN1 LYS 74 HE2 -0.01 0.07 0.00 -0.04 2.99 3.01 1wapN1 LYS 74 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.88