============================================================================= 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 13.341 -2.491 26.709 -99.200 -91.000 PHE 25 1.000 16.824 -20.415 15.083 -99.200 -91.000 HIS 26 0.900 11.980 -13.151 12.434 -99.200 -91.000 HIS 27 0.900 17.882 -10.481 10.971 -99.200 -91.000 PHE 41 1.000 9.822 -11.154 23.558 -99.200 -91.000 HIS 44 0.900 5.691 -9.775 10.962 -99.200 -91.000 TYR 60 0.840 10.410 -11.689 33.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wapM1 ASP 8 HA 0.12 -0.05 0.20 -0.75 4.63 4.15 1wapM1 ASP 8 HB2 0.08 0.00 0.08 -0.04 2.71 2.83 1wapM1 ASP 8 HB3 0.19 0.00 -0.00 -0.04 2.70 2.85 1wapM1 PHE 9 H -0.19 0.14 0.17 -0.55 8.34 7.91 1wapM1 PHE 9 HA -0.13 0.28 0.94 -0.75 4.62 4.95 1wapM1 PHE 9 HB2 -0.06 0.01 -0.20 -0.04 3.15 2.85 1wapM1 PHE 9 HB3 -0.03 0.02 -0.28 -0.04 3.06 2.72 1wapM1 PHE 9 HD2 -0.02 0.04 -0.28 -0.04 7.28 6.98 1wapM1 PHE 9 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 1wapM1 PHE 9 HZ -0.01 -0.00 -0.09 -0.04 7.32 7.18 1wapM1 VAL 10 H 0.07 0.56 0.34 -0.55 8.24 8.66 1wapM1 VAL 10 HA -0.10 0.22 1.01 -0.75 4.13 4.51 1wapM1 VAL 10 HB -0.05 0.05 0.08 -0.04 2.12 2.16 1wapM1 VAL 10 HG13 -0.10 -0.00 -0.19 -0.04 0.97 0.64 1wapM1 VAL 10 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.73 1wapM1 VAL 11 H 0.01 0.66 0.39 -0.55 8.24 8.75 1wapM1 VAL 11 HA 0.08 0.24 1.11 -0.75 4.13 4.80 1wapM1 VAL 11 HB 0.05 -0.08 0.20 -0.04 2.12 2.24 1wapM1 VAL 11 HG13 0.04 0.00 -0.12 -0.04 0.97 0.86 1wapM1 VAL 11 HG23 0.22 0.01 -0.08 -0.04 0.95 1.06 1wapM1 ILE 12 H 0.01 0.75 0.35 -0.55 8.25 8.81 1wapM1 ILE 12 HA -0.00 0.33 1.07 -0.75 4.18 4.82 1wapM1 ILE 12 HB -0.01 -0.05 0.03 -0.04 1.89 1.82 1wapM1 ILE 12 HG12 -0.02 0.01 -0.20 -0.04 1.49 1.25 1wapM1 ILE 12 HG13 -0.01 -0.13 -0.94 -0.04 1.21 0.08 1wapM1 ILE 12 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.61 1wapM1 ILE 12 HD13 -0.04 -0.00 -0.20 -0.04 0.88 0.60 1wapM1 LYS 13 H -0.00 0.67 0.31 -0.55 8.42 8.85 1wapM1 LYS 13 HA -0.00 0.31 1.03 -0.75 4.32 4.90 1wapM1 LYS 13 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.79 1wapM1 LYS 13 HB3 0.00 -0.08 0.15 -0.04 1.79 1.83 1wapM1 LYS 13 HG2 -0.00 0.08 -0.46 -0.04 1.46 1.04 1wapM1 LYS 13 HG3 0.00 0.11 -0.16 -0.04 1.46 1.37 1wapM1 LYS 13 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.56 1wapM1 LYS 13 HD3 0.00 -0.09 -0.11 -0.04 1.68 1.44 1wapM1 LYS 13 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1wapM1 LYS 13 HE3 0.00 0.12 -0.03 -0.04 2.99 3.04 1wapM1 ALA 14 H -0.00 0.64 0.13 -0.55 8.40 8.62 1wapM1 ALA 14 HA -0.01 0.07 0.65 -0.75 4.34 4.30 1wapM1 ALA 14 HB3 -0.01 0.07 -0.11 -0.04 1.41 1.32 1wapM1 VAL 15 H -0.00 0.70 0.46 -0.55 8.24 8.84 1wapM1 VAL 15 HA -0.00 0.11 0.70 -0.75 4.13 4.19 1wapM1 VAL 15 HB -0.00 0.01 -0.22 -0.04 2.12 1.87 1wapM1 VAL 15 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 1wapM1 VAL 15 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 1wapM1 GLU 16 H -0.00 0.30 0.19 -0.55 8.60 8.54 1wapM1 GLU 16 HA -0.00 0.15 0.61 -0.75 4.29 4.29 1wapM1 GLU 16 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.08 1wapM1 GLU 16 HB3 -0.00 -0.01 0.19 -0.04 1.99 2.13 1wapM1 GLU 16 HG2 -0.00 -0.09 -0.39 -0.04 2.34 1.81 1wapM1 GLU 16 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.27 1wapM1 ASP 17 H -0.00 0.15 0.17 -0.55 8.40 8.17 1wapM1 ASP 17 HA -0.00 -0.04 0.72 -0.75 4.63 4.56 1wapM1 ASP 17 HB2 -0.00 0.03 0.18 -0.04 2.71 2.88 1wapM1 ASP 17 HB3 -0.00 0.07 0.08 -0.04 2.70 2.81 1wapM1 GLY 18 H -0.01 0.16 0.20 -0.55 8.43 8.24 1wapM1 GLY 18 HA2 -0.01 0.02 0.28 -0.51 4.01 3.79 1wapM1 GLY 18 HA3 -0.01 0.07 0.33 -0.51 4.01 3.90 1wapM1 VAL 19 H -0.01 0.22 -0.05 -0.55 8.24 7.86 1wapM1 VAL 19 HA -0.02 0.29 0.89 -0.75 4.13 4.55 1wapM1 VAL 19 HB -0.01 0.08 0.08 -0.04 2.12 2.23 1wapM1 VAL 19 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 1wapM1 VAL 19 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 1wapM1 ASN 20 H -0.03 0.59 0.31 -0.55 8.53 8.85 1wapM1 ASN 20 HA -0.05 0.30 0.92 -0.75 4.76 5.18 1wapM1 ASN 20 HB2 -0.04 -0.03 0.05 -0.04 2.88 2.82 1wapM1 ASN 20 HB3 -0.08 -0.04 -0.19 -0.04 2.79 2.43 1wapM1 ASN 20 HD21 -0.02 -0.03 -0.17 -0.04 7.03 6.76 1wapM1 ASN 20 HD22 -0.02 0.07 -0.19 -0.04 7.74 7.56 1wapM1 VAL 21 H -0.07 0.71 0.20 -0.55 8.24 8.53 1wapM1 VAL 21 HA -0.08 0.26 0.92 -0.75 4.13 4.47 1wapM1 VAL 21 HB -0.03 -0.04 0.09 -0.04 2.12 2.10 1wapM1 VAL 21 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.69 1wapM1 VAL 21 HG23 -0.03 -0.00 -0.22 -0.04 0.95 0.66 1wapM1 ILE 22 H -0.16 0.80 0.30 -0.55 8.25 8.64 1wapM1 ILE 22 HA -0.24 0.25 0.89 -0.75 4.18 4.33 1wapM1 ILE 22 HB -0.44 -0.06 0.11 -0.04 1.89 1.45 1wapM1 ILE 22 HG12 -0.25 -0.01 -0.16 -0.04 1.49 1.02 1wapM1 ILE 22 HG13 -0.20 -0.06 -0.46 -0.04 1.21 0.45 1wapM1 ILE 22 HG23 -1.23 0.00 -0.19 -0.04 0.93 -0.53 1wapM1 ILE 22 HD13 -0.27 -0.00 -0.15 -0.04 0.88 0.41 1wapM1 GLY 23 H -0.27 0.58 0.38 -0.55 8.43 8.57 1wapM1 GLY 23 HA2 -0.14 0.24 1.00 -0.51 4.01 4.60 1wapM1 GLY 23 HA3 -0.33 -0.00 0.39 -0.51 4.01 3.56 1wapM1 LEU 24 H -0.02 0.72 0.34 -0.55 8.37 8.86 1wapM1 LEU 24 HA 0.11 0.24 0.88 -0.75 4.35 4.83 1wapM1 LEU 24 HB2 0.08 -0.04 0.06 -0.04 1.64 1.71 1wapM1 LEU 24 HB3 0.13 0.06 -0.06 -0.04 1.64 1.73 1wapM1 LEU 24 HG 0.29 -0.02 -0.27 -0.04 1.64 1.60 1wapM1 LEU 24 HD13 -0.23 -0.04 -0.45 -0.04 0.93 0.17 1wapM1 LEU 24 HD23 0.13 -0.00 -0.17 -0.04 0.89 0.81 1wapM1 THR 25 H 0.21 0.43 0.31 -0.55 8.28 8.68 1wapM1 THR 25 HA 0.29 0.26 0.54 -0.75 4.39 4.72 1wapM1 THR 25 HB 0.12 0.14 -0.00 -0.04 4.32 4.54 1wapM1 THR 25 HG23 0.21 0.02 -0.00 -0.04 1.22 1.40 1wapM1 ARG 26 H 0.11 0.38 0.18 -0.55 8.46 8.57 1wapM1 ARG 26 HA 0.06 0.03 0.58 -0.75 4.34 4.26 1wapM1 ARG 26 HB2 0.05 -0.07 -0.23 -0.04 1.90 1.62 1wapM1 ARG 26 HB3 -0.01 0.12 0.10 -0.04 1.80 1.97 1wapM1 ARG 26 HG2 -0.00 -0.05 -0.12 -0.04 1.67 1.46 1wapM1 ARG 26 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 1wapM1 ARG 26 HD2 -0.05 0.14 0.06 -0.04 3.22 3.33 1wapM1 ARG 26 HD3 -0.02 -0.09 -0.01 -0.04 3.22 3.06 1wapM1 GLY 27 H 0.03 0.19 0.19 -0.55 8.43 8.29 1wapM1 GLY 27 HA2 0.01 -0.00 0.27 -0.51 4.01 3.78 1wapM1 GLY 27 HA3 0.02 0.13 0.84 -0.51 4.01 4.49 1wapM1 THR 28 H 0.02 0.11 0.15 -0.55 8.28 8.00 1wapM1 THR 28 HA 0.02 0.09 0.29 -0.75 4.39 4.03 1wapM1 THR 28 HB 0.01 0.01 0.08 -0.04 4.32 4.39 1wapM1 THR 28 HG23 0.01 -0.00 0.06 -0.04 1.22 1.25 1wapM1 ASP 29 H 0.03 0.04 -0.22 -0.55 8.40 7.71 1wapM1 ASP 29 HA 0.03 0.17 0.76 -0.75 4.63 4.83 1wapM1 ASP 29 HB2 0.04 -0.00 -0.08 -0.04 2.71 2.62 1wapM1 ASP 29 HB3 0.03 -0.01 -0.10 -0.04 2.70 2.58 1wapM1 THR 30 H 0.04 0.17 0.02 -0.55 8.28 7.96 1wapM1 THR 30 HA 0.09 0.31 0.89 -0.75 4.39 4.93 1wapM1 THR 30 HB 0.05 -0.04 0.13 -0.04 4.32 4.42 1wapM1 THR 30 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.16 1wapM1 LYS 31 H 0.12 0.22 0.11 -0.55 8.42 8.32 1wapM1 LYS 31 HA 0.04 0.17 0.72 -0.75 4.32 4.49 1wapM1 LYS 31 HB2 0.03 0.05 0.06 -0.04 1.87 1.97 1wapM1 LYS 31 HB3 0.02 0.03 -0.11 -0.04 1.79 1.69 1wapM1 LYS 31 HG2 0.09 -0.06 -0.13 -0.04 1.46 1.32 1wapM1 LYS 31 HG3 0.12 0.06 -0.26 -0.04 1.46 1.34 1wapM1 LYS 31 HD2 0.05 0.05 -0.07 -0.04 1.69 1.67 1wapM1 LYS 31 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.56 1wapM1 LYS 31 HE2 0.06 -0.02 -0.12 -0.04 2.99 2.86 1wapM1 LYS 31 HE3 0.06 0.02 -0.07 -0.04 2.99 2.96 1wapM1 PHE 32 H 0.06 0.15 0.11 -0.55 8.34 8.11 1wapM1 PHE 32 HA -0.05 0.21 0.61 -0.75 4.62 4.64 1wapM1 PHE 32 HB2 -0.01 -0.00 0.09 -0.04 3.15 3.18 1wapM1 PHE 32 HB3 -0.06 -0.01 -0.10 -0.04 3.06 2.86 1wapM1 PHE 32 HD2 -0.02 -0.04 -0.21 -0.04 7.28 6.97 1wapM1 PHE 32 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 1wapM1 PHE 32 HZ -0.01 0.02 -0.08 -0.04 7.32 7.21 1wapM1 HIS 33 H -0.18 0.64 0.37 -0.55 8.41 8.69 1wapM1 HIS 33 HA 0.11 0.18 0.86 -0.75 4.63 5.03 1wapM1 HIS 33 HB2 0.07 -0.02 0.10 -0.04 3.26 3.37 1wapM1 HIS 33 HB3 0.09 -0.00 0.01 -0.04 3.20 3.26 1wapM1 HIS 33 HD2 0.10 0.01 -0.30 -0.04 6.97 6.74 1wapM1 HIS 33 HE1 0.04 -0.03 -0.09 -0.04 7.75 7.62 1wapM1 HIS 34 H -0.17 0.24 0.12 -0.55 8.41 8.05 1wapM1 HIS 34 HA 0.03 0.14 0.60 -0.75 4.63 4.65 1wapM1 HIS 34 HB2 0.18 0.16 -0.15 -0.04 3.26 3.41 1wapM1 HIS 34 HB3 -0.03 -0.08 -0.02 -0.04 3.20 3.02 1wapM1 HIS 34 HD2 -0.03 -0.02 -0.19 -0.04 6.97 6.69 1wapM1 HIS 34 HE1 0.01 0.00 -0.02 -0.04 7.75 7.69 1wapM1 SER 35 H -0.47 0.25 0.05 -0.55 8.46 7.74 1wapM1 SER 35 HA -0.24 0.19 0.73 -0.75 4.49 4.42 1wapM1 SER 35 HB2 -0.09 -0.00 -0.11 -0.04 3.95 3.71 1wapM1 SER 35 HB3 -0.12 0.00 0.07 -0.04 3.93 3.84 1wapM1 GLU 36 H -0.14 0.79 0.19 -0.55 8.60 8.89 1wapM1 GLU 36 HA -0.09 0.08 0.77 -0.75 4.29 4.29 1wapM1 GLU 36 HB2 0.22 -0.01 0.04 -0.04 2.09 2.30 1wapM1 GLU 36 HB3 0.02 -0.01 0.15 -0.04 1.99 2.11 1wapM1 GLU 36 HG2 0.05 -0.03 -0.07 -0.04 2.34 2.25 1wapM1 GLU 36 HG3 0.02 0.10 -0.29 -0.04 2.34 2.14 1wapM1 LYS 37 H -0.04 0.15 0.17 -0.55 8.42 8.15 1wapM1 LYS 37 HA -0.04 0.24 0.71 -0.75 4.32 4.48 1wapM1 LYS 37 HB2 -0.03 0.02 0.10 -0.04 1.87 1.92 1wapM1 LYS 37 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.81 1wapM1 LYS 37 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.32 1wapM1 LYS 37 HG3 -0.01 -0.02 -0.13 -0.04 1.46 1.26 1wapM1 LYS 37 HD2 -0.03 0.05 -0.08 -0.04 1.69 1.59 1wapM1 LYS 37 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1wapM1 LYS 37 HE2 -0.01 -0.11 -0.02 -0.04 2.99 2.81 1wapM1 LYS 37 HE3 -0.02 0.10 -0.21 -0.04 2.99 2.82 1wapM1 LEU 38 H -0.02 0.76 0.21 -0.55 8.37 8.78 1wapM1 LEU 38 HA -0.01 0.14 0.86 -0.75 4.35 4.59 1wapM1 LEU 38 HB2 -0.02 0.01 -0.07 -0.04 1.64 1.53 1wapM1 LEU 38 HB3 -0.01 0.01 -0.12 -0.04 1.64 1.48 1wapM1 LEU 38 HG -0.01 -0.01 -0.27 -0.04 1.64 1.31 1wapM1 LEU 38 HD13 -0.01 0.00 -0.23 -0.04 0.93 0.65 1wapM1 LEU 38 HD23 -0.00 0.00 -0.31 -0.04 0.89 0.54 1wapM1 ASP 39 H -0.00 0.17 0.09 -0.55 8.40 8.11 1wapM1 ASP 39 HA -0.01 -0.07 0.76 -0.75 4.63 4.56 1wapM1 ASP 39 HB2 -0.00 0.05 0.08 -0.04 2.71 2.79 1wapM1 ASP 39 HB3 -0.00 0.04 0.07 -0.04 2.70 2.77 1wapM1 LYS 40 H -0.00 -0.02 0.03 -0.55 8.42 7.87 1wapM1 LYS 40 HA -0.00 0.11 -0.11 -0.75 4.32 3.56 1wapM1 LYS 40 HB2 -0.00 -0.19 -0.17 -0.04 1.87 1.47 1wapM1 LYS 40 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.77 1wapM1 LYS 40 HG2 -0.00 0.04 -0.35 -0.04 1.46 1.10 1wapM1 LYS 40 HG3 -0.00 0.11 -0.31 -0.04 1.46 1.22 1wapM1 LYS 40 HD2 -0.00 -0.11 0.03 -0.04 1.69 1.57 1wapM1 LYS 40 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1wapM1 LYS 40 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1wapM1 LYS 40 HE3 -0.00 0.31 0.05 -0.04 2.99 3.32 1wapM1 GLY 41 H -0.00 0.74 0.18 -0.55 8.43 8.79 1wapM1 GLY 41 HA2 -0.00 0.01 0.37 -0.51 4.01 3.88 1wapM1 GLY 41 HA3 -0.00 0.06 0.53 -0.51 4.01 4.08 1wapM1 GLU 42 H -0.00 0.50 -0.28 -0.55 8.60 8.27 1wapM1 GLU 42 HA -0.00 0.07 0.52 -0.75 4.29 4.12 1wapM1 GLU 42 HB2 -0.00 0.22 0.09 -0.04 2.09 2.35 1wapM1 GLU 42 HB3 -0.00 -0.00 -0.07 -0.04 1.99 1.87 1wapM1 GLU 42 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 1wapM1 GLU 42 HG3 -0.00 0.04 -0.06 -0.04 2.34 2.27 1wapM1 VAL 43 H -0.00 0.19 0.23 -0.55 8.24 8.10 1wapM1 VAL 43 HA -0.00 0.31 1.15 -0.75 4.13 4.83 1wapM1 VAL 43 HB -0.00 -0.04 0.08 -0.04 2.12 2.11 1wapM1 VAL 43 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 1wapM1 VAL 43 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1wapM1 ILE 44 H -0.00 0.72 0.36 -0.55 8.25 8.77 1wapM1 ILE 44 HA -0.01 0.13 0.75 -0.75 4.18 4.29 1wapM1 ILE 44 HB -0.01 0.01 -0.10 -0.04 1.89 1.75 1wapM1 ILE 44 HG12 -0.02 0.00 -0.26 -0.04 1.49 1.18 1wapM1 ILE 44 HG13 -0.01 0.02 0.06 -0.04 1.21 1.23 1wapM1 ILE 44 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1wapM1 ILE 44 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.76 1wapM1 ILE 45 H -0.03 0.23 0.11 -0.55 8.25 8.01 1wapM1 ILE 45 HA 0.04 0.28 1.05 -0.75 4.18 4.80 1wapM1 ILE 45 HB -0.11 -0.02 0.14 -0.04 1.89 1.86 1wapM1 ILE 45 HG12 -0.04 0.01 -0.05 -0.04 1.49 1.37 1wapM1 ILE 45 HG13 0.01 0.02 -0.20 -0.04 1.21 1.01 1wapM1 ILE 45 HG23 -0.16 0.00 -0.12 -0.04 0.93 0.61 1wapM1 ILE 45 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1wapM1 ALA 46 H 0.03 0.64 0.27 -0.55 8.40 8.78 1wapM1 ALA 46 HA -0.04 0.11 0.90 -0.75 4.34 4.55 1wapM1 ALA 46 HB3 -0.07 0.01 -0.08 -0.04 1.41 1.23 1wapM1 GLN 47 H -0.04 0.10 0.14 -0.55 8.47 8.12 1wapM1 GLN 47 HA -0.01 0.19 1.00 -0.75 4.36 4.78 1wapM1 GLN 47 HB2 0.00 -0.15 0.02 -0.04 2.15 1.98 1wapM1 GLN 47 HB3 0.05 0.37 0.04 -0.04 2.02 2.44 1wapM1 GLN 47 HG2 0.09 0.06 -0.09 -0.04 2.40 2.43 1wapM1 GLN 47 HG3 -0.02 -0.11 -0.06 -0.04 2.39 2.16 1wapM1 GLN 47 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.90 1wapM1 GLN 47 HE22 0.07 0.02 -0.05 -0.04 7.69 7.68 1wapM1 PHE 48 H 0.08 0.71 0.34 -0.55 8.34 8.91 1wapM1 PHE 48 HA 0.04 0.08 0.76 -0.75 4.62 4.75 1wapM1 PHE 48 HB2 0.02 0.05 0.11 -0.04 3.15 3.30 1wapM1 PHE 48 HB3 0.02 0.06 0.12 -0.04 3.06 3.22 1wapM1 PHE 48 HD2 0.01 0.08 -0.18 -0.04 7.28 7.15 1wapM1 PHE 48 HE2 -0.03 -0.12 -0.25 -0.04 7.38 6.95 1wapM1 PHE 48 HZ -0.03 -0.05 -0.10 -0.04 7.32 7.10 1wapM1 THR 49 H 0.18 0.58 0.31 -0.55 8.28 8.80 1wapM1 THR 49 HA 0.08 0.23 0.79 -0.75 4.39 4.74 1wapM1 THR 49 HB 0.07 -0.06 0.13 -0.04 4.32 4.43 1wapM1 THR 49 HG23 0.05 0.09 -0.29 -0.04 1.22 1.03 1wapM1 GLU 50 H 0.02 0.16 0.15 -0.55 8.60 8.38 1wapM1 GLU 50 HA -0.08 0.11 0.47 -0.75 4.29 4.03 1wapM1 GLU 50 HB2 -0.28 -0.02 0.06 -0.04 2.09 1.81 1wapM1 GLU 50 HB3 -0.25 0.04 0.09 -0.04 1.99 1.83 1wapM1 GLU 50 HG2 -0.03 0.03 0.06 -0.04 2.34 2.36 1wapM1 GLU 50 HG3 -0.03 0.04 0.09 -0.04 2.34 2.40 1wapM1 HIS 51 H 0.07 -0.01 -0.21 -0.55 8.41 7.72 1wapM1 HIS 51 HA -0.02 0.25 0.77 -0.75 4.63 4.87 1wapM1 HIS 51 HB2 -0.14 -0.01 0.02 -0.04 3.26 3.08 1wapM1 HIS 51 HB3 -0.28 0.02 0.05 -0.04 3.20 2.95 1wapM1 HIS 51 HD2 -0.07 0.03 0.00 -0.04 6.97 6.89 1wapM1 HIS 51 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 1wapM1 THR 52 H 0.13 0.04 -0.16 -0.55 8.28 7.74 1wapM1 THR 52 HA 0.27 0.39 0.94 -0.75 4.39 5.24 1wapM1 THR 52 HB 0.14 -0.03 0.19 -0.04 4.32 4.59 1wapM1 THR 52 HG23 0.10 -0.00 -0.06 -0.04 1.22 1.21 1wapM1 SER 53 H 0.17 0.46 0.13 -0.55 8.46 8.67 1wapM1 SER 53 HA 0.22 0.18 0.90 -0.75 4.49 5.03 1wapM1 SER 53 HB2 0.01 -0.01 0.13 -0.04 3.95 4.05 1wapM1 SER 53 HB3 0.06 0.01 -0.07 -0.04 3.93 3.89 1wapM1 ALA 54 H 0.20 0.26 0.13 -0.55 8.40 8.45 1wapM1 ALA 54 HA 0.34 0.13 0.44 -0.75 4.34 4.49 1wapM1 ALA 54 HB3 0.09 0.03 -0.03 -0.04 1.41 1.47 1wapM1 ILE 55 H 0.17 0.26 0.09 -0.55 8.25 8.22 1wapM1 ILE 55 HA -0.06 0.34 1.03 -0.75 4.18 4.73 1wapM1 ILE 55 HB -0.07 -0.03 -0.01 -0.04 1.89 1.74 1wapM1 ILE 55 HG12 -0.13 0.02 -0.16 -0.04 1.49 1.18 1wapM1 ILE 55 HG13 -0.12 -0.12 -0.62 -0.04 1.21 0.31 1wapM1 ILE 55 HG23 -0.10 -0.01 -0.25 -0.04 0.93 0.53 1wapM1 ILE 55 HD13 -0.57 0.03 -0.28 -0.04 0.88 0.02 1wapM1 LYS 56 H -0.16 0.59 0.28 -0.55 8.42 8.57 1wapM1 LYS 56 HA -0.05 0.12 0.79 -0.75 4.32 4.43 1wapM1 LYS 56 HB2 -0.13 -0.01 -0.11 -0.04 1.87 1.57 1wapM1 LYS 56 HB3 -0.29 -0.05 0.05 -0.04 1.79 1.46 1wapM1 LYS 56 HG2 -0.05 0.03 -0.09 -0.04 1.46 1.31 1wapM1 LYS 56 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1wapM1 LYS 56 HD2 0.05 -0.00 -0.10 -0.04 1.69 1.60 1wapM1 LYS 56 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.48 1wapM1 LYS 56 HE2 0.06 0.01 -0.05 -0.04 2.99 2.97 1wapM1 LYS 56 HE3 0.06 0.02 -0.04 -0.04 2.99 3.00 1wapM1 VAL 57 H -0.04 0.23 0.14 -0.55 8.24 8.02 1wapM1 VAL 57 HA -0.06 0.33 1.01 -0.75 4.13 4.66 1wapM1 VAL 57 HB -0.02 -0.03 0.02 -0.04 2.12 2.05 1wapM1 VAL 57 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.67 1wapM1 VAL 57 HG23 -0.04 -0.00 -0.24 -0.04 0.95 0.63 1wapM1 ARG 58 H -0.04 0.56 0.24 -0.55 8.46 8.66 1wapM1 ARG 58 HA -0.01 0.12 0.84 -0.75 4.34 4.53 1wapM1 ARG 58 HB2 -0.02 0.00 -0.21 -0.04 1.90 1.64 1wapM1 ARG 58 HB3 -0.02 -0.02 0.11 -0.04 1.80 1.82 1wapM1 ARG 58 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.54 1wapM1 ARG 58 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 1wapM1 ARG 58 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 1wapM1 ARG 58 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 1wapM1 GLY 59 H -0.00 0.19 0.01 -0.55 8.43 8.08 1wapM1 GLY 59 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.65 1wapM1 GLY 59 HA3 -0.01 0.24 0.74 -0.51 4.01 4.47 1wapM1 GLU 60 H -0.00 0.16 0.02 -0.55 8.60 8.23 1wapM1 GLU 60 HA -0.00 0.29 0.38 -0.75 4.29 4.20 1wapM1 GLU 60 HB2 -0.00 -0.08 0.13 -0.04 2.09 2.10 1wapM1 GLU 60 HB3 -0.00 -0.08 0.13 -0.04 1.99 2.00 1wapM1 GLU 60 HG2 -0.00 0.03 -0.04 -0.04 2.34 2.29 1wapM1 GLU 60 HG3 -0.00 0.07 -0.10 -0.04 2.34 2.27 1wapM1 ALA 61 H -0.00 0.65 0.36 -0.55 8.40 8.86 1wapM1 ALA 61 HA -0.00 0.09 0.94 -0.75 4.34 4.61 1wapM1 ALA 61 HB3 -0.01 0.00 -0.33 -0.04 1.41 1.03 1wapM1 LEU 62 H -0.00 0.57 0.35 -0.55 8.37 8.74 1wapM1 LEU 62 HA 0.00 0.16 1.04 -0.75 4.35 4.80 1wapM1 LEU 62 HB2 0.00 -0.00 0.07 -0.04 1.64 1.67 1wapM1 LEU 62 HB3 0.00 -0.01 0.17 -0.04 1.64 1.76 1wapM1 LEU 62 HG 0.00 0.02 -0.40 -0.04 1.64 1.22 1wapM1 LEU 62 HD13 0.00 0.02 0.05 -0.04 0.93 0.96 1wapM1 LEU 62 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 1wapM1 ILE 63 H 0.00 0.72 0.46 -0.55 8.25 8.88 1wapM1 ILE 63 HA -0.00 0.37 1.13 -0.75 4.18 4.92 1wapM1 ILE 63 HB -0.00 -0.01 0.10 -0.04 1.89 1.94 1wapM1 ILE 63 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 1wapM1 ILE 63 HG13 -0.01 -0.12 -0.42 -0.04 1.21 0.62 1wapM1 ILE 63 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.69 1wapM1 ILE 63 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 1wapM1 GLN 64 H -0.01 0.63 0.39 -0.55 8.47 8.94 1wapM1 GLN 64 HA -0.01 0.25 0.97 -0.75 4.36 4.82 1wapM1 GLN 64 HB2 0.01 -0.07 0.14 -0.04 2.15 2.18 1wapM1 GLN 64 HB3 -0.02 0.05 0.03 -0.04 2.02 2.05 1wapM1 GLN 64 HG2 0.00 0.02 -0.05 -0.04 2.40 2.33 1wapM1 GLN 64 HG3 0.01 -0.04 -0.29 -0.04 2.39 2.02 1wapM1 GLN 64 HE21 0.02 -0.00 -0.06 -0.04 6.97 6.88 1wapM1 GLN 64 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.58 1wapM1 THR 65 H -0.05 0.68 0.31 -0.55 8.28 8.67 1wapM1 THR 65 HA -0.21 0.25 0.73 -0.75 4.39 4.40 1wapM1 THR 65 HB -0.25 0.01 0.23 -0.04 4.32 4.28 1wapM1 THR 65 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.98 1wapM1 ALA 66 H -0.32 0.23 0.20 -0.55 8.40 7.97 1wapM1 ALA 66 HA -0.12 0.08 0.46 -0.75 4.34 4.01 1wapM1 ALA 66 HB3 -0.28 0.02 0.13 -0.04 1.41 1.24 1wapM1 TYR 67 H -0.21 -0.01 -0.43 -0.55 8.29 7.09 1wapM1 TYR 67 HA -0.02 0.24 0.86 -0.75 4.56 4.89 1wapM1 TYR 67 HB2 -0.01 0.01 -0.04 -0.04 3.06 2.97 1wapM1 TYR 67 HB3 -0.01 0.02 0.15 -0.04 2.98 3.10 1wapM1 TYR 67 HD2 -0.02 0.08 -0.21 -0.04 7.15 6.96 1wapM1 TYR 67 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1wapM1 GLY 68 H 0.02 0.49 -0.13 -0.55 8.43 8.26 1wapM1 GLY 68 HA2 0.02 0.02 0.29 -0.51 4.01 3.84 1wapM1 GLY 68 HA3 0.04 0.21 0.90 -0.51 4.01 4.66 1wapM1 GLU 69 H 0.02 0.13 0.21 -0.55 8.60 8.42 1wapM1 GLU 69 HA 0.01 0.33 1.09 -0.75 4.29 4.97 1wapM1 GLU 69 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 1wapM1 GLU 69 HB3 0.01 0.01 0.01 -0.04 1.99 1.97 1wapM1 GLU 69 HG2 0.00 0.14 0.04 -0.04 2.34 2.48 1wapM1 GLU 69 HG3 0.01 -0.09 -0.07 -0.04 2.34 2.14 1wapM1 MET 70 H 0.01 0.70 0.41 -0.55 8.47 9.05 1wapM1 MET 70 HA 0.01 0.10 0.63 -0.75 4.52 4.51 1wapM1 MET 70 HB2 0.02 0.04 -0.21 -0.04 2.15 1.96 1wapM1 MET 70 HB3 0.01 -0.05 -0.04 -0.04 2.03 1.91 1wapM1 MET 70 HG2 0.02 -0.02 -0.08 -0.04 2.63 2.51 1wapM1 MET 70 HG3 0.01 0.06 -0.13 -0.04 2.56 2.46 1wapM1 MET 70 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 1wapM1 LYS 71 H 0.01 0.22 0.17 -0.55 8.42 8.26 1wapM1 LYS 71 HA 0.00 0.21 1.16 -0.75 4.32 4.94 1wapM1 LYS 71 HB2 0.00 -0.06 0.05 -0.04 1.87 1.83 1wapM1 LYS 71 HB3 0.00 -0.03 0.13 -0.04 1.79 1.85 1wapM1 LYS 71 HG2 0.00 0.05 -0.06 -0.04 1.46 1.42 1wapM1 LYS 71 HG3 0.00 0.14 0.12 -0.04 1.46 1.68 1wapM1 LYS 71 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1wapM1 LYS 71 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1wapM1 LYS 71 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1wapM1 LYS 71 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1wapM1 SER 72 H -0.00 0.40 0.24 -0.55 8.46 8.56 1wapM1 SER 72 HA 0.00 0.15 0.92 -0.75 4.49 4.80 1wapM1 SER 72 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1wapM1 SER 72 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1wapM1 GLU 73 H 0.00 0.19 0.12 -0.55 8.60 8.36 1wapM1 GLU 73 HA 0.00 0.09 1.04 -0.75 4.29 4.67 1wapM1 GLU 73 HB2 0.00 0.01 0.02 -0.04 2.09 2.08 1wapM1 GLU 73 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 1wapM1 GLU 73 HG2 0.00 0.00 -0.15 -0.04 2.34 2.16 1wapM1 GLU 73 HG3 0.00 -0.05 -0.78 -0.04 2.34 1.47 1wapM1 LYS 74 H 0.00 0.10 0.07 -0.55 8.42 8.03 1wapM1 LYS 74 HA 0.00 -0.05 0.34 -0.75 4.32 3.86 1wapM1 LYS 74 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 1wapM1 LYS 74 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 1wapM1 LYS 74 HG2 0.00 0.03 -0.05 -0.04 1.46 1.39 1wapM1 LYS 74 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 1wapM1 LYS 74 HD2 -0.00 -0.07 0.06 -0.04 1.69 1.64 1wapM1 LYS 74 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 1wapM1 LYS 74 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 1wapM1 LYS 74 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1wapM1 LYS 75 H 0.00 0.09 0.08 -0.55 8.42 8.04 1wapM1 LYS 75 HA 0.00 0.41 1.10 -0.75 4.32 5.08 1wapM1 LYS 75 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 1wapM1 LYS 75 HB3 0.01 -0.01 0.10 -0.04 1.79 1.84 1wapM1 LYS 75 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 1wapM1 LYS 75 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1wapM1 LYS 75 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1wapM1 LYS 75 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1wapM1 LYS 75 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1wapM1 LYS 75 HE3 0.01 0.01 0.01 -0.04 2.99 2.98