============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 9 0.840 -3.984 14.980 -7.357 -99.200 -91.000 TYR 11 0.840 -2.092 9.921 3.378 -99.200 -91.000 HIS 15 0.900 2.273 4.765 9.217 -99.200 -91.000 PHE 21 1.000 -4.612 14.607 1.932 -99.200 -91.000 HIS 33 0.900 8.099 17.093 11.433 -99.200 -91.000 TRP 36 1.040 5.399 11.860 4.382 -99.200 -91.000 TRP6 36 1.020 3.305 10.845 3.810 -99.200 -91.000 TRP 37 1.040 4.649 19.404 4.615 -99.200 -91.000 TRP6 37 1.020 3.494 20.433 2.784 -99.200 -91.000 PHE 49 1.000 3.399 13.401 10.936 -99.200 -91.000 TYR 54 0.840 -1.899 11.923 -2.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wa7A4 GLN 9 H -0.06 0.30 -0.13 -0.55 8.47 8.03 1wa7A4 GLN 9 HA -0.05 0.04 0.22 -0.75 4.36 3.81 1wa7A4 GLN 9 HB2 -0.08 -0.06 0.01 -0.04 2.15 1.98 1wa7A4 GLN 9 HB3 -0.06 0.01 -0.14 -0.04 2.02 1.79 1wa7A4 GLN 9 HG2 -0.04 0.01 0.07 -0.04 2.40 2.40 1wa7A4 GLN 9 HG3 -0.06 0.00 0.06 -0.04 2.39 2.35 1wa7A4 GLN 9 HE21 -0.05 0.00 0.02 -0.04 6.97 6.90 1wa7A4 GLN 9 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.60 1wa7A4 GLY 10 H -0.06 -0.01 0.09 -0.55 8.43 7.91 1wa7A4 GLY 10 HA2 -0.03 0.13 0.64 -0.51 4.01 4.23 1wa7A4 GLY 10 HA3 -0.03 0.06 0.28 -0.51 4.01 3.80 1wa7A4 ASP 11 H -0.06 0.05 0.20 -0.55 8.40 8.05 1wa7A4 ASP 11 HA -0.05 0.22 0.95 -0.75 4.63 5.00 1wa7A4 ASP 11 HB2 -0.11 -0.09 0.07 -0.04 2.71 2.54 1wa7A4 ASP 11 HB3 -0.10 0.01 -0.09 -0.04 2.70 2.49 1wa7A4 ILE 12 H -0.03 0.20 0.19 -0.55 8.25 8.07 1wa7A4 ILE 12 HA -0.01 0.12 1.00 -0.75 4.18 4.53 1wa7A4 ILE 12 HB -0.01 0.01 0.11 -0.04 1.89 1.95 1wa7A4 ILE 12 HG12 -0.02 -0.00 -0.02 -0.04 1.49 1.41 1wa7A4 ILE 12 HG13 -0.01 0.03 -0.02 -0.04 1.21 1.16 1wa7A4 ILE 12 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 1wa7A4 ILE 12 HD13 -0.01 0.00 -0.25 -0.04 0.88 0.58 1wa7A4 VAL 13 H -0.00 0.64 0.40 -0.55 8.24 8.73 1wa7A4 VAL 13 HA 0.01 0.14 0.91 -0.75 4.13 4.44 1wa7A4 VAL 13 HB 0.06 0.03 -0.19 -0.04 2.12 1.98 1wa7A4 VAL 13 HG13 0.14 -0.01 -0.40 -0.04 0.97 0.65 1wa7A4 VAL 13 HG23 0.09 -0.03 -0.17 -0.04 0.95 0.80 1wa7A4 VAL 14 H -0.02 0.86 0.31 -0.55 8.24 8.84 1wa7A4 VAL 14 HA -0.06 0.14 1.14 -0.75 4.13 4.59 1wa7A4 VAL 14 HB -0.03 -0.04 -0.14 -0.04 2.12 1.87 1wa7A4 VAL 14 HG13 -0.03 -0.03 -0.08 -0.04 0.97 0.78 1wa7A4 VAL 14 HG23 -0.05 0.05 -0.34 -0.04 0.95 0.57 1wa7A4 ALA 15 H -0.11 1.15 0.27 -0.55 8.40 9.17 1wa7A4 ALA 15 HA -0.24 -0.06 0.39 -0.75 4.34 3.68 1wa7A4 ALA 15 HB3 -0.11 -0.01 -0.08 -0.04 1.41 1.17 1wa7A4 LEU 16 H -0.04 0.40 0.01 -0.55 8.37 8.20 1wa7A4 LEU 16 HA -0.32 0.04 0.81 -0.75 4.35 4.13 1wa7A4 LEU 16 HB2 -0.24 0.29 0.21 -0.04 1.64 1.87 1wa7A4 LEU 16 HB3 -0.75 -0.09 0.15 -0.04 1.64 0.91 1wa7A4 LEU 16 HG -0.09 -0.03 0.04 -0.04 1.64 1.52 1wa7A4 LEU 16 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 1wa7A4 LEU 16 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 1wa7A4 TYR 17 H 0.08 0.10 -0.10 -0.55 8.29 7.81 1wa7A4 TYR 17 HA 0.02 0.09 0.56 -0.75 4.56 4.47 1wa7A4 TYR 17 HB2 0.10 -0.06 -0.07 -0.04 3.06 2.98 1wa7A4 TYR 17 HB3 0.01 0.04 0.09 -0.04 2.98 3.08 1wa7A4 TYR 17 HD2 0.22 -0.06 0.02 -0.04 7.15 7.28 1wa7A4 TYR 17 HE2 0.07 -0.00 -0.00 -0.04 6.85 6.87 1wa7A4 PRO 18 HA -0.12 0.33 0.73 -0.51 4.44 4.88 1wa7A4 PRO 18 HB2 -0.15 0.13 0.10 -0.04 2.28 2.32 1wa7A4 PRO 18 HB3 -0.06 -0.08 0.23 -0.04 2.02 2.07 1wa7A4 PRO 18 HG2 -0.09 0.06 0.10 -0.04 2.03 2.06 1wa7A4 PRO 18 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 1wa7A4 PRO 18 HD2 0.11 0.14 0.25 -0.04 3.68 4.14 1wa7A4 PRO 18 HD3 0.04 0.02 0.22 -0.04 3.65 3.89 1wa7A4 TYR 19 H -0.65 0.37 0.40 -0.55 8.29 7.87 1wa7A4 TYR 19 HA -0.86 0.23 0.86 -0.75 4.56 4.03 1wa7A4 TYR 19 HB2 -2.05 0.04 0.11 -0.04 3.06 1.12 1wa7A4 TYR 19 HB3 -1.24 -0.17 0.22 -0.04 2.98 1.75 1wa7A4 TYR 19 HD2 0.21 -0.01 -0.13 -0.04 7.15 7.17 1wa7A4 TYR 19 HE2 0.48 -0.07 -0.12 -0.04 6.85 7.09 1wa7A4 ASP 20 H -2.14 0.13 0.07 -0.55 8.40 5.91 1wa7A4 ASP 20 HA -0.34 0.23 0.78 -0.75 4.63 4.54 1wa7A4 ASP 20 HB2 -0.49 -0.05 0.17 -0.04 2.71 2.30 1wa7A4 ASP 20 HB3 -0.28 0.01 0.09 -0.04 2.70 2.48 1wa7A4 GLY 21 H -0.12 0.23 -0.16 -0.55 8.43 7.83 1wa7A4 GLY 21 HA2 0.10 0.06 0.24 -0.51 4.01 3.90 1wa7A4 GLY 21 HA3 0.37 -0.05 0.24 -0.51 4.01 4.06 1wa7A4 ILE 22 H 0.13 0.04 0.40 -0.55 8.25 8.27 1wa7A4 ILE 22 HA -0.07 0.21 0.88 -0.75 4.18 4.45 1wa7A4 ILE 22 HB -0.12 -0.09 0.16 -0.04 1.89 1.80 1wa7A4 ILE 22 HG12 -0.14 0.29 -0.05 -0.04 1.49 1.55 1wa7A4 ILE 22 HG13 -0.10 -0.05 -0.01 -0.04 1.21 1.01 1wa7A4 ILE 22 HG23 -0.20 -0.01 -0.05 -0.04 0.93 0.64 1wa7A4 ILE 22 HD13 -0.09 0.04 -0.32 -0.04 0.88 0.47 1wa7A4 HIS 23 H 0.13 -0.06 0.21 -0.55 8.41 8.15 1wa7A4 HIS 23 HA -0.02 0.20 0.58 -0.75 4.63 4.64 1wa7A4 HIS 23 HB2 0.00 -0.08 0.20 -0.04 3.26 3.34 1wa7A4 HIS 23 HB3 -0.02 -0.05 0.14 -0.04 3.20 3.22 1wa7A4 HIS 23 HD2 -0.17 -0.02 0.07 -0.04 6.97 6.81 1wa7A4 HIS 23 HE1 -0.12 0.03 0.01 -0.04 7.75 7.63 1wa7A4 PRO 24 HA 0.05 0.16 0.38 -0.51 4.44 4.53 1wa7A4 PRO 24 HB2 0.05 0.05 0.03 -0.04 2.28 2.37 1wa7A4 PRO 24 HB3 0.04 0.06 0.12 -0.04 2.02 2.19 1wa7A4 PRO 24 HG2 0.07 0.01 0.05 -0.04 2.03 2.11 1wa7A4 PRO 24 HG3 0.05 0.07 0.09 -0.04 2.03 2.19 1wa7A4 PRO 24 HD2 0.21 0.02 0.25 -0.04 3.68 4.12 1wa7A4 PRO 24 HD3 0.06 0.21 0.23 -0.04 3.65 4.11 1wa7A4 ASP 25 H 0.13 -0.07 -0.34 -0.55 8.40 7.57 1wa7A4 ASP 25 HA 0.09 0.28 0.84 -0.75 4.63 5.10 1wa7A4 ASP 25 HB2 0.10 -0.07 0.04 -0.04 2.71 2.73 1wa7A4 ASP 25 HB3 0.18 -0.05 0.02 -0.04 2.70 2.81 1wa7A4 ASP 26 H 0.18 -0.03 -0.20 -0.55 8.40 7.80 1wa7A4 ASP 26 HA 0.22 -0.15 0.48 -0.75 4.63 4.42 1wa7A4 ASP 26 HB2 0.28 0.02 0.16 -0.04 2.71 3.13 1wa7A4 ASP 26 HB3 0.44 0.04 -0.14 -0.04 2.70 3.00 1wa7A4 LEU 27 H 0.12 0.19 0.03 -0.55 8.37 8.15 1wa7A4 LEU 27 HA 0.11 0.17 0.61 -0.75 4.35 4.49 1wa7A4 LEU 27 HB2 0.08 0.06 -0.27 -0.04 1.64 1.47 1wa7A4 LEU 27 HB3 0.11 0.04 -0.11 -0.04 1.64 1.65 1wa7A4 LEU 27 HG 0.10 -0.08 -0.23 -0.04 1.64 1.39 1wa7A4 LEU 27 HD13 0.31 -0.01 -0.63 -0.04 0.93 0.56 1wa7A4 LEU 27 HD23 0.11 0.05 -0.10 -0.04 0.89 0.91 1wa7A4 SER 28 H 0.11 0.19 0.07 -0.55 8.46 8.29 1wa7A4 SER 28 HA 0.09 -0.00 0.47 -0.75 4.49 4.30 1wa7A4 SER 28 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 1wa7A4 SER 28 HB3 0.07 0.06 0.06 -0.04 3.93 4.09 1wa7A4 PHE 29 H -0.48 0.10 0.26 -0.55 8.34 7.67 1wa7A4 PHE 29 HA 0.02 0.14 0.71 -0.75 4.62 4.74 1wa7A4 PHE 29 HB2 0.00 0.04 -0.01 -0.04 3.15 3.14 1wa7A4 PHE 29 HB3 0.02 0.04 -0.25 -0.04 3.06 2.83 1wa7A4 PHE 29 HD2 -0.03 0.14 -0.37 -0.04 7.28 6.97 1wa7A4 PHE 29 HE2 -0.16 0.14 -0.00 -0.04 7.38 7.32 1wa7A4 PHE 29 HZ 0.31 -0.08 0.03 -0.04 7.32 7.54 1wa7A4 LYS 30 H 0.18 0.13 0.11 -0.55 8.42 8.28 1wa7A4 LYS 30 HA 0.03 0.12 0.89 -0.75 4.32 4.60 1wa7A4 LYS 30 HB2 0.05 -0.04 0.04 -0.04 1.87 1.88 1wa7A4 LYS 30 HB3 0.04 0.19 -0.00 -0.04 1.79 1.97 1wa7A4 LYS 30 HG2 0.00 -0.03 0.12 -0.04 1.46 1.51 1wa7A4 LYS 30 HG3 -0.01 -0.00 -0.03 -0.04 1.46 1.38 1wa7A4 LYS 30 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1wa7A4 LYS 30 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 1wa7A4 LYS 30 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1wa7A4 LYS 30 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1wa7A4 LYS 31 H 0.03 0.12 -0.01 -0.55 8.42 8.00 1wa7A4 LYS 31 HA -0.02 0.01 -0.24 -0.75 4.32 3.32 1wa7A4 LYS 31 HB2 -0.12 0.16 -0.18 -0.04 1.87 1.69 1wa7A4 LYS 31 HB3 -0.00 -0.04 -0.10 -0.04 1.79 1.61 1wa7A4 LYS 31 HG2 0.02 -0.10 0.05 -0.04 1.46 1.39 1wa7A4 LYS 31 HG3 -0.01 0.02 -0.24 -0.04 1.46 1.19 1wa7A4 LYS 31 HD2 -0.00 0.11 -0.00 -0.04 1.69 1.75 1wa7A4 LYS 31 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 1wa7A4 LYS 31 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.84 1wa7A4 LYS 31 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1wa7A4 GLY 32 H -0.08 0.73 0.26 -0.55 8.43 8.79 1wa7A4 GLY 32 HA2 -0.03 0.02 0.39 -0.51 4.01 3.88 1wa7A4 GLY 32 HA3 -0.05 0.00 0.33 -0.51 4.01 3.79 1wa7A4 GLU 33 H 0.01 0.22 -1.03 -0.55 8.60 7.25 1wa7A4 GLU 33 HA 0.01 0.06 0.50 -0.75 4.29 4.10 1wa7A4 GLU 33 HB2 0.07 0.13 -0.00 -0.04 2.09 2.25 1wa7A4 GLU 33 HB3 0.06 -0.08 -0.03 -0.04 1.99 1.90 1wa7A4 GLU 33 HG2 0.03 0.05 0.09 -0.04 2.34 2.47 1wa7A4 GLU 33 HG3 0.06 -0.05 0.05 -0.04 2.34 2.36 1wa7A4 LYS 34 H -0.00 0.12 0.21 -0.55 8.42 8.20 1wa7A4 LYS 34 HA -0.04 0.18 0.96 -0.75 4.32 4.67 1wa7A4 LYS 34 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.85 1wa7A4 LYS 34 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 1wa7A4 LYS 34 HG2 -0.02 0.08 -0.12 -0.04 1.46 1.36 1wa7A4 LYS 34 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 1wa7A4 LYS 34 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1wa7A4 LYS 34 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1wa7A4 LYS 34 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 1wa7A4 LYS 34 HE3 -0.02 0.07 -0.10 -0.04 2.99 2.90 1wa7A4 MET 35 H -0.05 0.87 0.42 -0.55 8.47 9.17 1wa7A4 MET 35 HA -0.01 0.13 0.84 -0.75 4.52 4.72 1wa7A4 MET 35 HB2 -0.13 0.02 -0.14 -0.04 2.15 1.86 1wa7A4 MET 35 HB3 -0.05 -0.05 -0.20 -0.04 2.03 1.69 1wa7A4 MET 35 HG2 -0.04 0.01 -0.23 -0.04 2.63 2.32 1wa7A4 MET 35 HG3 0.00 -0.02 -0.10 -0.04 2.56 2.40 1wa7A4 MET 35 HE3 -0.82 -0.00 -0.24 -0.04 2.10 1.00 1wa7A4 LYS 36 H 0.00 0.37 0.19 -0.55 8.42 8.43 1wa7A4 LYS 36 HA 0.00 0.19 1.03 -0.75 4.32 4.79 1wa7A4 LYS 36 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 1wa7A4 LYS 36 HB3 -0.00 0.10 -0.03 -0.04 1.79 1.81 1wa7A4 LYS 36 HG2 -0.01 0.04 -0.08 -0.04 1.46 1.37 1wa7A4 LYS 36 HG3 -0.00 -0.09 -0.32 -0.04 1.46 1.00 1wa7A4 LYS 36 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1wa7A4 LYS 36 HD3 0.00 0.01 -0.03 -0.04 1.68 1.61 1wa7A4 LYS 36 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1wa7A4 LYS 36 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1wa7A4 VAL 37 H 0.01 0.56 0.27 -0.55 8.24 8.53 1wa7A4 VAL 37 HA 0.07 0.05 0.46 -0.75 4.13 3.96 1wa7A4 VAL 37 HB -0.04 -0.07 -0.04 -0.04 2.12 1.92 1wa7A4 VAL 37 HG13 0.17 -0.01 -0.24 -0.04 0.97 0.85 1wa7A4 VAL 37 HG23 0.07 0.05 -0.10 -0.04 0.95 0.93 1wa7A4 LEU 38 H 0.02 0.35 0.19 -0.55 8.37 8.38 1wa7A4 LEU 38 HA -0.02 0.18 0.89 -0.75 4.35 4.65 1wa7A4 LEU 38 HB2 -0.02 0.19 0.12 -0.04 1.64 1.89 1wa7A4 LEU 38 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 1wa7A4 LEU 38 HG -0.01 0.02 -0.09 -0.04 1.64 1.52 1wa7A4 LEU 38 HD13 -0.00 -0.06 -0.40 -0.04 0.93 0.42 1wa7A4 LEU 38 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 1wa7A4 GLU 39 H 0.01 0.16 0.11 -0.55 8.60 8.33 1wa7A4 GLU 39 HA -0.08 0.20 0.78 -0.75 4.29 4.44 1wa7A4 GLU 39 HB2 0.01 -0.07 0.19 -0.04 2.09 2.18 1wa7A4 GLU 39 HB3 -0.11 0.05 0.04 -0.04 1.99 1.93 1wa7A4 GLU 39 HG2 -0.04 0.08 -0.03 -0.04 2.34 2.31 1wa7A4 GLU 39 HG3 -0.03 -0.08 -0.69 -0.04 2.34 1.51 1wa7A4 GLU 40 H -0.12 0.21 -0.03 -0.55 8.60 8.12 1wa7A4 GLU 40 HA 0.10 -0.10 0.48 -0.75 4.29 4.02 1wa7A4 GLU 40 HB2 -0.30 0.00 0.08 -0.04 2.09 1.84 1wa7A4 GLU 40 HB3 -0.37 0.14 -0.06 -0.04 1.99 1.65 1wa7A4 GLU 40 HG2 -2.27 -0.02 -0.12 -0.04 2.34 -0.11 1wa7A4 GLU 40 HG3 -0.61 -0.09 -0.11 -0.04 2.34 1.49 1wa7A4 HIS 41 H 0.57 0.04 0.02 -0.55 8.41 8.49 1wa7A4 HIS 41 HA 0.13 0.23 0.66 -0.75 4.63 4.89 1wa7A4 HIS 41 HB2 0.39 -0.01 0.24 -0.04 3.26 3.84 1wa7A4 HIS 41 HB3 0.22 -0.03 0.20 -0.04 3.20 3.55 1wa7A4 HIS 41 HD2 0.31 0.09 0.17 -0.04 6.97 7.49 1wa7A4 HIS 41 HE1 0.13 0.01 -0.01 -0.04 7.75 7.83 1wa7A4 GLY 42 H 0.43 -0.12 0.19 -0.55 8.43 8.39 1wa7A4 GLY 42 HA2 0.19 0.05 0.28 -0.51 4.01 4.02 1wa7A4 GLY 42 HA3 0.19 0.29 0.83 -0.51 4.01 4.81 1wa7A4 GLU 43 H 0.40 -0.35 0.21 -0.55 8.60 8.32 1wa7A4 GLU 43 HA 0.14 0.21 0.64 -0.75 4.29 4.52 1wa7A4 GLU 43 HB2 0.25 -0.04 -0.20 -0.04 2.09 2.06 1wa7A4 GLU 43 HB3 0.34 -0.01 -0.03 -0.04 1.99 2.25 1wa7A4 GLU 43 HG2 0.11 -0.01 0.03 -0.04 2.34 2.43 1wa7A4 GLU 43 HG3 0.00 -0.04 0.18 -0.04 2.34 2.44 1wa7A4 TRP 44 H 0.47 -0.22 0.15 -0.55 7.97 7.83 1wa7A4 TRP 44 HA -0.21 0.27 0.91 -0.75 4.62 4.84 1wa7A4 TRP 44 HB2 0.04 -0.05 0.12 -0.04 3.23 3.30 1wa7A4 TRP 44 HB3 0.22 0.02 -0.08 -0.04 3.23 3.34 1wa7A4 TRP 44 HD1 -0.01 -0.12 -0.29 -0.04 7.22 6.76 1wa7A4 TRP 44 HE1 -0.02 0.03 -0.04 -0.04 10.20 10.13 1wa7A4 TRP 44 HE3 0.02 -0.00 -0.45 -0.04 7.59 7.11 1wa7A4 TRP 44 HZ2 0.06 0.03 0.01 -0.04 7.44 7.50 1wa7A4 TRP 44 HZ3 -0.02 0.05 -0.04 -0.04 7.13 7.08 1wa7A4 TRP 44 HH2 0.44 0.01 0.03 -0.04 7.19 7.63 1wa7A4 TRP 45 H -0.66 0.45 0.10 -0.55 7.97 7.31 1wa7A4 TRP 45 HA 0.21 0.15 0.84 -0.75 4.62 5.06 1wa7A4 TRP 45 HB2 0.01 0.03 -0.14 -0.04 3.23 3.08 1wa7A4 TRP 45 HB3 0.03 -0.04 -0.11 -0.04 3.23 3.07 1wa7A4 TRP 45 HD1 0.15 -0.27 -0.42 -0.04 7.22 6.64 1wa7A4 TRP 45 HE1 0.01 0.05 -0.38 -0.04 10.20 9.85 1wa7A4 TRP 45 HE3 -0.05 -0.06 -0.19 -0.04 7.59 7.25 1wa7A4 TRP 45 HZ2 -0.04 0.06 -0.04 -0.04 7.44 7.37 1wa7A4 TRP 45 HZ3 -0.07 -0.00 -0.23 -0.04 7.13 6.79 1wa7A4 TRP 45 HH2 -0.05 0.11 -0.07 -0.04 7.19 7.14 1wa7A4 LYS 46 H 0.08 0.33 0.20 -0.55 8.42 8.47 1wa7A4 LYS 46 HA -0.21 0.17 0.72 -0.75 4.32 4.24 1wa7A4 LYS 46 HB2 -0.56 0.02 0.17 -0.04 1.87 1.45 1wa7A4 LYS 46 HB3 -0.22 0.00 0.09 -0.04 1.79 1.63 1wa7A4 LYS 46 HG2 -0.35 0.08 -0.63 -0.04 1.46 0.52 1wa7A4 LYS 46 HG3 -1.86 -0.08 -0.19 -0.04 1.46 -0.70 1wa7A4 LYS 46 HD2 -0.30 -0.02 -0.06 -0.04 1.69 1.28 1wa7A4 LYS 46 HD3 -0.16 0.05 -0.17 -0.04 1.68 1.37 1wa7A4 LYS 46 HE2 -0.04 -0.09 -0.12 -0.04 2.99 2.70 1wa7A4 LYS 46 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 1wa7A4 ALA 47 H 0.02 0.36 0.30 -0.55 8.40 8.53 1wa7A4 ALA 47 HA 0.03 0.16 0.97 -0.75 4.34 4.74 1wa7A4 ALA 47 HB3 0.03 -0.04 -0.29 -0.04 1.41 1.07 1wa7A4 LYS 48 H 0.01 0.40 0.29 -0.55 8.42 8.57 1wa7A4 LYS 48 HA 0.02 0.40 1.16 -0.75 4.32 5.15 1wa7A4 LYS 48 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 1wa7A4 LYS 48 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 1wa7A4 LYS 48 HG2 0.01 -0.03 -0.26 -0.04 1.46 1.14 1wa7A4 LYS 48 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 1wa7A4 LYS 48 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.51 1wa7A4 LYS 48 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 1wa7A4 LYS 48 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 1wa7A4 LYS 48 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.87 1wa7A4 SER 49 H 0.04 0.72 0.26 -0.55 8.46 8.94 1wa7A4 SER 49 HA 0.04 0.05 0.49 -0.75 4.49 4.32 1wa7A4 SER 49 HB2 0.07 0.09 0.18 -0.04 3.95 4.25 1wa7A4 SER 49 HB3 0.05 -0.22 0.17 -0.04 3.93 3.88 1wa7A4 LEU 50 H 0.02 0.42 0.41 -0.55 8.37 8.67 1wa7A4 LEU 50 HA 0.01 0.14 0.49 -0.75 4.35 4.24 1wa7A4 LEU 50 HB2 0.01 0.15 0.21 -0.04 1.64 1.97 1wa7A4 LEU 50 HB3 0.01 0.01 0.07 -0.04 1.64 1.68 1wa7A4 LEU 50 HG 0.00 0.04 -0.02 -0.04 1.64 1.62 1wa7A4 LEU 50 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.69 1wa7A4 LEU 50 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 1wa7A4 LEU 51 H 0.03 -0.00 -0.29 -0.55 8.37 7.56 1wa7A4 LEU 51 HA 0.02 0.07 0.32 -0.75 4.35 4.01 1wa7A4 LEU 51 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 1wa7A4 LEU 51 HB3 0.04 -0.07 -0.01 -0.04 1.64 1.56 1wa7A4 LEU 51 HG 0.02 0.04 -0.11 -0.04 1.64 1.55 1wa7A4 LEU 51 HD13 0.02 0.02 0.11 -0.04 0.93 1.04 1wa7A4 LEU 51 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1wa7A4 THR 52 H 0.02 -0.06 -0.95 -0.55 8.28 6.74 1wa7A4 THR 52 HA 0.01 0.08 0.30 -0.75 4.39 4.04 1wa7A4 THR 52 HB 0.01 0.24 0.34 -0.04 4.32 4.87 1wa7A4 THR 52 HG23 0.02 -0.07 -0.36 -0.04 1.22 0.77 1wa7A4 LYS 53 H 0.02 -0.13 0.08 -0.55 8.42 7.84 1wa7A4 LYS 53 HA 0.02 0.06 0.22 -0.75 4.32 3.86 1wa7A4 LYS 53 HB2 0.01 -0.08 0.23 -0.04 1.87 1.99 1wa7A4 LYS 53 HB3 0.01 0.21 0.57 -0.04 1.79 2.55 1wa7A4 LYS 53 HG2 0.01 0.10 -0.14 -0.04 1.46 1.40 1wa7A4 LYS 53 HG3 0.02 -0.21 -0.78 -0.04 1.46 0.45 1wa7A4 LYS 53 HD2 0.02 -0.06 -0.11 -0.04 1.69 1.50 1wa7A4 LYS 53 HD3 0.01 -0.02 0.07 -0.04 1.68 1.70 1wa7A4 LYS 53 HE2 0.01 0.04 -0.04 -0.04 2.99 2.97 1wa7A4 LYS 53 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1wa7A4 LYS 54 H 0.03 0.16 0.23 -0.55 8.42 8.28 1wa7A4 LYS 54 HA 0.03 0.18 0.67 -0.75 4.32 4.45 1wa7A4 LYS 54 HB2 0.05 -0.10 0.18 -0.04 1.87 1.96 1wa7A4 LYS 54 HB3 0.06 -0.04 0.00 -0.04 1.79 1.78 1wa7A4 LYS 54 HG2 0.06 0.01 0.01 -0.04 1.46 1.49 1wa7A4 LYS 54 HG3 0.04 0.09 0.05 -0.04 1.46 1.59 1wa7A4 LYS 54 HD2 0.04 -0.10 -0.06 -0.04 1.69 1.53 1wa7A4 LYS 54 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1wa7A4 LYS 54 HE2 0.03 0.02 -0.10 -0.04 2.99 2.90 1wa7A4 LYS 54 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1wa7A4 GLU 55 H 0.04 0.23 0.17 -0.55 8.60 8.49 1wa7A4 GLU 55 HA 0.02 0.34 1.16 -0.75 4.29 5.06 1wa7A4 GLU 55 HB2 0.01 0.02 -0.08 -0.04 2.09 1.99 1wa7A4 GLU 55 HB3 0.02 -0.02 0.17 -0.04 1.99 2.12 1wa7A4 GLU 55 HG2 -0.02 -0.06 -0.10 -0.04 2.34 2.12 1wa7A4 GLU 55 HG3 -0.03 0.13 -0.09 -0.04 2.34 2.31 1wa7A4 GLY 56 H 0.02 0.47 0.22 -0.55 8.43 8.60 1wa7A4 GLY 56 HA2 0.10 0.02 0.25 -0.51 4.01 3.87 1wa7A4 GLY 56 HA3 0.06 0.26 0.67 -0.51 4.01 4.49 1wa7A4 PHE 57 H 0.30 0.18 0.09 -0.55 8.34 8.36 1wa7A4 PHE 57 HA 0.14 0.05 0.35 -0.75 4.62 4.41 1wa7A4 PHE 57 HB2 0.03 -0.08 0.09 -0.04 3.15 3.16 1wa7A4 PHE 57 HB3 0.25 0.02 -0.15 -0.04 3.06 3.13 1wa7A4 PHE 57 HD2 0.12 0.01 -0.16 -0.04 7.28 7.21 1wa7A4 PHE 57 HE2 -0.05 0.04 0.04 -0.04 7.38 7.37 1wa7A4 PHE 57 HZ -0.10 0.02 0.01 -0.04 7.32 7.21 1wa7A4 ILE 58 H 0.17 0.96 0.30 -0.55 8.25 9.13 1wa7A4 ILE 58 HA 0.04 0.18 0.97 -0.75 4.18 4.62 1wa7A4 ILE 58 HB -0.18 -0.00 0.03 -0.04 1.89 1.69 1wa7A4 ILE 58 HG12 0.06 -0.06 0.05 -0.04 1.49 1.50 1wa7A4 ILE 58 HG13 -0.17 -0.14 0.14 -0.04 1.21 1.00 1wa7A4 ILE 58 HG23 0.06 -0.03 -0.21 -0.04 0.93 0.71 1wa7A4 ILE 58 HD13 -0.09 -0.01 -0.20 -0.04 0.88 0.55 1wa7A4 PRO 59 HA -1.66 0.18 0.59 -0.51 4.44 3.05 1wa7A4 PRO 59 HB2 -0.76 -0.16 0.15 -0.04 2.28 1.46 1wa7A4 PRO 59 HB3 -1.71 0.10 0.18 -0.04 2.02 0.55 1wa7A4 PRO 59 HG2 0.18 -0.10 0.14 -0.04 2.03 2.20 1wa7A4 PRO 59 HG3 0.37 0.09 0.14 -0.04 2.03 2.58 1wa7A4 PRO 59 HD2 0.33 0.11 0.25 -0.04 3.68 4.33 1wa7A4 PRO 59 HD3 -0.27 0.19 0.20 -0.04 3.65 3.73 1wa7A4 SER 60 H -0.95 0.37 0.27 -0.55 8.46 7.61 1wa7A4 SER 60 HA -1.89 0.14 0.51 -0.75 4.49 2.50 1wa7A4 SER 60 HB2 0.30 0.04 0.11 -0.04 3.95 4.36 1wa7A4 SER 60 HB3 -0.35 -0.10 -0.05 -0.04 3.93 3.40 1wa7A4 ASN 61 H -0.50 -0.15 -0.44 -0.55 8.53 6.89 1wa7A4 ASN 61 HA -0.10 0.28 0.89 -0.75 4.76 5.07 1wa7A4 ASN 61 HB2 -0.16 0.05 0.01 -0.04 2.88 2.74 1wa7A4 ASN 61 HB3 -0.35 -0.12 0.08 -0.04 2.79 2.36 1wa7A4 ASN 61 HD21 -0.67 -0.08 0.01 -0.04 7.03 6.25 1wa7A4 ASN 61 HD22 -0.56 0.04 -0.09 -0.04 7.74 7.09 1wa7A4 TYR 62 H -0.24 -0.07 0.01 -0.55 8.29 7.45 1wa7A4 TYR 62 HA 0.31 0.05 0.32 -0.75 4.56 4.49 1wa7A4 TYR 62 HB2 0.26 -0.07 0.14 -0.04 3.06 3.35 1wa7A4 TYR 62 HB3 0.52 0.04 -0.04 -0.04 2.98 3.46 1wa7A4 TYR 62 HD2 0.48 -0.03 0.02 -0.04 7.15 7.58 1wa7A4 TYR 62 HE2 0.07 -0.08 0.03 -0.04 6.85 6.83 1wa7A4 VAL 63 H -0.09 0.06 -0.17 -0.55 8.24 7.49 1wa7A4 VAL 63 HA -0.10 0.04 0.71 -0.75 4.13 4.02 1wa7A4 VAL 63 HB -0.17 0.01 -0.39 -0.04 2.12 1.54 1wa7A4 VAL 63 HG13 -0.73 -0.04 -0.14 -0.04 0.97 0.03 1wa7A4 VAL 63 HG23 -0.13 -0.01 -0.26 -0.04 0.95 0.51 1wa7A4 ALA 64 H -0.03 0.77 0.34 -0.55 8.40 8.93 1wa7A4 ALA 64 HA 0.08 0.16 0.77 -0.75 4.34 4.60 1wa7A4 ALA 64 HB3 0.01 0.04 0.02 -0.04 1.41 1.45 1wa7A4 LYS 65 H 0.05 0.12 0.15 -0.55 8.42 8.19 1wa7A4 LYS 65 HA 0.02 0.08 0.65 -0.75 4.32 4.32 1wa7A4 LYS 65 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 1wa7A4 LYS 65 HB3 0.01 -0.04 0.12 -0.04 1.79 1.85 1wa7A4 LYS 65 HG2 0.02 -0.07 0.12 -0.04 1.46 1.48 1wa7A4 LYS 65 HG3 0.00 0.07 -0.25 -0.04 1.46 1.24 1wa7A4 LYS 65 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1wa7A4 LYS 65 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1wa7A4 LYS 65 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1wa7A4 LYS 65 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1wa7A4 LEU 66 H -0.01 0.22 0.25 -0.55 8.37 8.29 1wa7A4 LEU 66 HA -0.01 0.16 0.83 -0.75 4.35 4.58 1wa7A4 LEU 66 HB2 -0.01 0.01 0.00 -0.04 1.64 1.60 1wa7A4 LEU 66 HB3 -0.01 -0.02 -0.08 -0.04 1.64 1.49 1wa7A4 LEU 66 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1wa7A4 LEU 66 HD13 -0.01 0.03 -0.17 -0.04 0.93 0.74 1wa7A4 LEU 66 HD23 -0.01 -0.03 -0.25 -0.04 0.89 0.55 1wa7A4 ASN 67 H -0.01 0.10 0.02 -0.55 8.53 8.09 1wa7A4 ASN 67 HA -0.01 0.22 0.91 -0.75 4.76 5.13 1wa7A4 ASN 67 HB2 -0.01 0.06 -0.06 -0.04 2.88 2.83 1wa7A4 ASN 67 HB3 -0.01 -0.12 0.18 -0.04 2.79 2.81 1wa7A4 ASN 67 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 1wa7A4 ASN 67 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 1wa7A4 THR 68 H -0.01 0.04 0.06 -0.55 8.28 7.83 1wa7A4 THR 68 HA -0.01 0.21 0.46 -0.75 4.39 4.30 1wa7A4 THR 68 HB -0.01 0.02 0.09 -0.04 4.32 4.38 1wa7A4 THR 68 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22