============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 4 0.840 9.983 3.868 7.481 -99.200 -91.000 HIS 8 0.900 -2.657 0.841 -4.344 -99.200 -91.000 PHE 16 1.000 2.892 13.937 5.101 -99.200 -91.000 TYR 22 0.840 -3.508 5.210 9.181 -99.200 -91.000 TYR 36 0.840 7.558 5.088 15.592 -99.200 -91.000 TRP 39 1.040 4.752 13.968 10.326 -99.200 -91.000 TRP6 39 1.020 6.079 15.513 9.183 -99.200 -91.000 TYR 43 0.840 10.368 1.274 11.798 -99.200 -91.000 TYR 45 0.840 8.882 -0.627 16.887 -99.200 -91.000 TRP 50 1.040 4.084 -13.845 6.709 -99.200 -91.000 TRP6 50 1.020 4.140 -15.343 8.506 -99.200 -91.000 TRP 54 1.040 9.719 2.159 0.446 -99.200 -91.000 TRP6 54 1.020 11.678 3.371 1.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npiA1 LYS 1 HA -0.05 -0.13 0.23 -0.75 4.32 3.62 1npiA1 LYS 1 HB2 -0.08 -0.09 -0.00 -0.04 1.87 1.66 1npiA1 LYS 1 HB3 -0.13 0.23 -0.14 -0.04 1.79 1.71 1npiA1 LYS 1 HG2 -0.11 -0.02 -0.34 -0.04 1.46 0.95 1npiA1 LYS 1 HG3 -0.07 -0.06 -0.02 -0.04 1.46 1.28 1npiA1 LYS 1 HD2 -0.07 -0.09 -0.04 -0.04 1.69 1.45 1npiA1 LYS 1 HD3 -0.12 0.14 -0.14 -0.04 1.68 1.52 1npiA1 LYS 1 HE2 -0.05 -0.04 -0.09 -0.04 2.99 2.76 1npiA1 LYS 1 HE3 -0.04 -0.10 -0.01 -0.04 2.99 2.79 1npiA1 GLU 2 H -0.07 0.13 0.16 -0.55 8.60 8.28 1npiA1 GLU 2 HA -0.27 0.28 0.98 -0.75 4.29 4.52 1npiA1 GLU 2 HB2 -0.30 0.00 0.19 -0.04 2.09 1.93 1npiA1 GLU 2 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 1npiA1 GLU 2 HG2 0.01 -0.03 0.09 -0.04 2.34 2.37 1npiA1 GLU 2 HG3 0.03 0.00 -0.05 -0.04 2.34 2.28 1npiA1 GLY 3 H -0.90 0.48 0.37 -0.55 8.43 7.83 1npiA1 GLY 3 HA2 -0.46 -0.02 0.24 -0.51 4.01 3.26 1npiA1 GLY 3 HA3 -0.20 0.20 0.77 -0.51 4.01 4.27 1npiA1 TYR 4 H 0.14 0.17 0.20 -0.55 8.29 8.25 1npiA1 TYR 4 HA -0.14 0.23 1.05 -0.75 4.56 4.95 1npiA1 TYR 4 HB2 0.12 -0.08 0.17 -0.04 3.06 3.23 1npiA1 TYR 4 HB3 -0.09 0.10 0.09 -0.04 2.98 3.04 1npiA1 TYR 4 HD2 0.07 0.07 -0.08 -0.04 7.15 7.17 1npiA1 TYR 4 HE2 0.03 0.06 -0.06 -0.04 6.85 6.84 1npiA1 LEU 5 H -0.01 0.24 0.23 -0.55 8.37 8.29 1npiA1 LEU 5 HA 0.02 0.17 0.61 -0.75 4.35 4.40 1npiA1 LEU 5 HB2 -0.01 -0.10 0.08 -0.04 1.64 1.57 1npiA1 LEU 5 HB3 0.00 0.10 -0.02 -0.04 1.64 1.68 1npiA1 LEU 5 HG -0.08 -0.04 -0.03 -0.04 1.64 1.45 1npiA1 LEU 5 HD13 -0.05 -0.00 -0.20 -0.04 0.93 0.64 1npiA1 LEU 5 HD23 -0.03 0.04 -0.04 -0.04 0.89 0.82 1npiA1 MET 6 H 0.06 0.27 0.17 -0.55 8.47 8.42 1npiA1 MET 6 HA 0.05 0.24 0.91 -0.75 4.52 4.96 1npiA1 MET 6 HB2 0.10 0.03 -0.05 -0.04 2.15 2.19 1npiA1 MET 6 HB3 0.11 0.01 -0.13 -0.04 2.03 1.99 1npiA1 MET 6 HG2 0.35 0.01 -0.41 -0.04 2.63 2.53 1npiA1 MET 6 HG3 0.25 -0.05 -0.37 -0.04 2.56 2.35 1npiA1 MET 6 HE3 0.06 0.07 -0.35 -0.04 2.10 1.84 1npiA1 ASP 7 H 0.02 0.64 0.14 -0.55 8.40 8.66 1npiA1 ASP 7 HA 0.08 0.21 0.73 -0.75 4.63 4.90 1npiA1 ASP 7 HB2 0.16 -0.07 0.19 -0.04 2.71 2.95 1npiA1 ASP 7 HB3 0.05 0.07 0.03 -0.04 2.70 2.81 1npiA1 HIS 8 H 0.31 0.16 0.15 -0.55 8.41 8.48 1npiA1 HIS 8 HA 0.03 0.15 0.29 -0.75 4.63 4.35 1npiA1 HIS 8 HB2 0.02 0.05 0.11 -0.04 3.26 3.41 1npiA1 HIS 8 HB3 0.02 0.01 0.12 -0.04 3.20 3.31 1npiA1 HIS 8 HD2 0.02 0.03 -0.11 -0.04 6.97 6.86 1npiA1 HIS 8 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1npiA1 GLU 9 H -0.39 -0.05 -0.31 -0.55 8.60 7.31 1npiA1 GLU 9 HA -0.18 0.22 0.65 -0.75 4.29 4.23 1npiA1 GLU 9 HB2 -0.20 -0.12 -0.04 -0.04 2.09 1.69 1npiA1 GLU 9 HB3 -0.13 0.17 0.07 -0.04 1.99 2.06 1npiA1 GLU 9 HG2 -0.39 0.05 -0.04 -0.04 2.34 1.91 1npiA1 GLU 9 HG3 -0.80 -0.11 -0.02 -0.04 2.34 1.37 1npiA1 GLY 10 H -0.02 0.38 -0.36 -0.55 8.43 7.90 1npiA1 GLY 10 HA2 0.09 0.06 0.21 -0.51 4.01 3.86 1npiA1 GLY 10 HA3 0.06 0.13 0.56 -0.51 4.01 4.26 1npiA1 CYS 11 H -0.01 -0.08 -0.23 -0.55 8.50 7.63 1npiA1 CYS 11 HA 0.01 0.18 0.71 -0.75 4.58 4.73 1npiA1 CYS 11 HB2 -0.05 -0.14 -0.02 -0.04 2.97 2.71 1npiA1 CYS 11 HB3 -0.09 0.08 0.02 -0.04 2.97 2.94 1npiA1 LYS 12 H -0.42 0.13 0.12 -0.55 8.42 7.70 1npiA1 LYS 12 HA -0.20 0.29 0.57 -0.75 4.32 4.23 1npiA1 LYS 12 HB2 -0.50 -0.03 0.02 -0.04 1.87 1.31 1npiA1 LYS 12 HB3 -0.37 0.01 -0.02 -0.04 1.79 1.37 1npiA1 LYS 12 HG2 -0.79 0.04 -0.00 -0.04 1.46 0.67 1npiA1 LYS 12 HG3 -1.60 -0.01 0.04 -0.04 1.46 -0.15 1npiA1 LYS 12 HD2 -0.95 0.00 -0.03 -0.04 1.69 0.67 1npiA1 LYS 12 HD3 -1.01 -0.00 -0.04 -0.04 1.68 0.59 1npiA1 LYS 12 HE2 -1.36 -0.02 -0.03 -0.04 2.99 1.54 1npiA1 LYS 12 HE3 -2.23 0.00 -0.03 -0.04 2.99 0.69 1npiA1 LEU 13 H -0.06 0.43 0.17 -0.55 8.37 8.36 1npiA1 LEU 13 HA -0.02 0.06 0.53 -0.75 4.35 4.17 1npiA1 LEU 13 HB2 0.01 0.06 -0.11 -0.04 1.64 1.55 1npiA1 LEU 13 HB3 0.01 -0.13 0.13 -0.04 1.64 1.61 1npiA1 LEU 13 HG 0.16 0.09 -0.13 -0.04 1.64 1.72 1npiA1 LEU 13 HD13 0.08 0.00 -0.05 -0.04 0.93 0.92 1npiA1 LEU 13 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1npiA1 SER 14 H -0.05 0.15 0.20 -0.55 8.46 8.21 1npiA1 SER 14 HA -0.29 0.22 0.51 -0.75 4.49 4.18 1npiA1 SER 14 HB2 -0.08 0.07 0.14 -0.04 3.95 4.04 1npiA1 SER 14 HB3 -0.04 -0.00 0.14 -0.04 3.93 3.99 1npiA1 CYS 15 H -0.40 0.62 0.19 -0.55 8.50 8.36 1npiA1 CYS 15 HA -0.13 0.28 0.68 -0.75 4.58 4.65 1npiA1 CYS 15 HB2 0.07 -0.05 0.07 -0.04 2.97 3.02 1npiA1 CYS 15 HB3 0.12 0.04 -0.19 -0.04 2.97 2.90 1npiA1 PHE 16 H -0.38 0.12 0.04 -0.55 8.34 7.56 1npiA1 PHE 16 HA 0.02 0.00 0.54 -0.75 4.62 4.43 1npiA1 PHE 16 HB2 -0.10 0.03 0.03 -0.04 3.15 3.06 1npiA1 PHE 16 HB3 -0.03 0.04 -0.04 -0.04 3.06 2.98 1npiA1 PHE 16 HD2 -0.17 -0.00 0.05 -0.04 7.28 7.11 1npiA1 PHE 16 HE2 -0.67 0.03 0.02 -0.04 7.38 6.72 1npiA1 PHE 16 HZ -0.38 0.04 0.02 -0.04 7.32 6.95 1npiA1 ILE 17 H 0.29 0.10 0.18 -0.55 8.25 8.27 1npiA1 ILE 17 HA 0.11 0.02 0.29 -0.75 4.18 3.85 1npiA1 ILE 17 HB 0.04 0.01 0.17 -0.04 1.89 2.07 1npiA1 ILE 17 HG12 0.08 -0.11 -0.51 -0.04 1.49 0.91 1npiA1 ILE 17 HG13 0.02 0.14 -0.09 -0.04 1.21 1.24 1npiA1 ILE 17 HG23 0.11 -0.01 0.03 -0.04 0.93 1.01 1npiA1 ILE 17 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1npiA1 ARG 18 H 0.03 0.21 -0.44 -0.55 8.46 7.71 1npiA1 ARG 18 HA -0.10 0.20 0.86 -0.75 4.34 4.54 1npiA1 ARG 18 HB2 -0.10 -0.04 -0.04 -0.04 1.90 1.68 1npiA1 ARG 18 HB3 -0.31 -0.01 0.00 -0.04 1.80 1.45 1npiA1 ARG 18 HG2 -0.24 0.22 -0.37 -0.04 1.67 1.23 1npiA1 ARG 18 HG3 -0.66 -0.01 -0.03 -0.04 1.67 0.92 1npiA1 ARG 18 HD2 -1.23 -0.07 0.00 -0.04 3.22 1.89 1npiA1 ARG 18 HD3 -0.34 0.06 0.00 -0.04 3.22 2.90 1npiA1 PRO 19 HA 0.05 0.03 0.46 -0.51 4.44 4.47 1npiA1 PRO 19 HB2 0.08 0.10 -0.03 -0.04 2.28 2.38 1npiA1 PRO 19 HB3 0.05 0.02 0.11 -0.04 2.02 2.15 1npiA1 PRO 19 HG2 0.05 0.04 0.06 -0.04 2.03 2.14 1npiA1 PRO 19 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 1npiA1 PRO 19 HD2 -0.02 0.05 0.16 -0.04 3.68 3.84 1npiA1 PRO 19 HD3 -0.04 0.21 0.23 -0.04 3.65 4.01 1npiA1 SER 20 H 0.06 0.12 0.19 -0.55 8.46 8.28 1npiA1 SER 20 HA 0.10 -0.02 0.56 -0.75 4.49 4.38 1npiA1 SER 20 HB2 0.06 0.00 0.19 -0.04 3.95 4.16 1npiA1 SER 20 HB3 0.05 0.04 0.11 -0.04 3.93 4.09 1npiA1 GLY 21 H 0.11 0.08 0.21 -0.55 8.43 8.28 1npiA1 GLY 21 HA2 0.08 -0.02 0.36 -0.51 4.01 3.92 1npiA1 GLY 21 HA3 0.07 0.22 0.49 -0.51 4.01 4.28 1npiA1 TYR 22 H 0.21 0.47 -0.35 -0.55 8.29 8.07 1npiA1 TYR 22 HA 0.03 0.10 0.39 -0.75 4.56 4.33 1npiA1 TYR 22 HB2 0.03 0.11 0.03 -0.04 3.06 3.19 1npiA1 TYR 22 HB3 0.03 -0.03 0.05 -0.04 2.98 2.99 1npiA1 TYR 22 HD2 0.01 -0.05 -0.10 -0.04 7.15 6.98 1npiA1 TYR 22 HE2 -0.00 0.05 -0.09 -0.04 6.85 6.77 1npiA1 CYS 23 H 0.15 0.06 -0.19 -0.55 8.50 7.97 1npiA1 CYS 23 HA -0.18 0.12 0.32 -0.75 4.58 4.08 1npiA1 CYS 23 HB2 0.08 -0.14 -0.30 -0.04 2.97 2.57 1npiA1 CYS 23 HB3 -0.00 0.07 -0.20 -0.04 2.97 2.80 1npiA1 GLY 24 H 0.05 0.01 -0.41 -0.55 8.43 7.53 1npiA1 GLY 24 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 1npiA1 GLY 24 HA3 0.04 0.08 0.24 -0.51 4.01 3.86 1npiA1 ARG 25 H -0.05 0.46 -0.31 -0.55 8.46 8.01 1npiA1 ARG 25 HA -0.03 0.05 0.38 -0.75 4.34 3.99 1npiA1 ARG 25 HB2 -0.02 0.01 0.07 -0.04 1.90 1.93 1npiA1 ARG 25 HB3 -0.12 0.12 0.15 -0.04 1.80 1.91 1npiA1 ARG 25 HG2 -0.06 -0.01 -0.25 -0.04 1.67 1.31 1npiA1 ARG 25 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 1npiA1 ARG 25 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1npiA1 ARG 25 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1npiA1 GLU 26 H -0.25 0.51 -0.06 -0.55 8.60 8.25 1npiA1 GLU 26 HA -0.13 0.03 0.39 -0.75 4.29 3.83 1npiA1 GLU 26 HB2 -0.28 -0.01 0.09 -0.04 2.09 1.85 1npiA1 GLU 26 HB3 -0.16 -0.01 -0.03 -0.04 1.99 1.75 1npiA1 GLU 26 HG2 -0.72 0.10 0.04 -0.04 2.34 1.71 1npiA1 GLU 26 HG3 -0.71 -0.04 -0.05 -0.04 2.34 1.49 1npiA1 CYS 27 H -0.08 0.60 -0.25 -0.55 8.50 8.21 1npiA1 CYS 27 HA -0.06 0.02 0.43 -0.75 4.58 4.21 1npiA1 CYS 27 HB2 -0.01 0.06 -0.10 -0.04 2.97 2.88 1npiA1 CYS 27 HB3 -0.03 0.01 -0.13 -0.04 2.97 2.79 1npiA1 GLY 28 H -0.03 0.44 -0.32 -0.55 8.43 7.98 1npiA1 GLY 28 HA2 -0.01 0.29 0.41 -0.51 4.01 4.19 1npiA1 GLY 28 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 1npiA1 ILE 29 H -0.03 0.49 -0.17 -0.55 8.25 7.99 1npiA1 ILE 29 HA 0.01 0.02 0.57 -0.75 4.18 4.03 1npiA1 ILE 29 HB -0.03 0.13 0.14 -0.04 1.89 2.10 1npiA1 ILE 29 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 1npiA1 ILE 29 HG13 -0.02 0.13 0.04 -0.04 1.21 1.32 1npiA1 ILE 29 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1npiA1 ILE 29 HD13 -0.03 -0.04 -0.05 -0.04 0.88 0.72 1npiA1 LYS 30 H -0.01 0.35 -0.35 -0.55 8.42 7.85 1npiA1 LYS 30 HA 0.04 0.11 0.73 -0.75 4.32 4.45 1npiA1 LYS 30 HB2 -0.02 0.07 0.12 -0.04 1.87 2.00 1npiA1 LYS 30 HB3 -0.00 -0.04 0.17 -0.04 1.79 1.87 1npiA1 LYS 30 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1npiA1 LYS 30 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1npiA1 LYS 30 HD2 0.06 -0.01 0.05 -0.04 1.69 1.75 1npiA1 LYS 30 HD3 0.04 0.05 -0.07 -0.04 1.68 1.66 1npiA1 LYS 30 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1npiA1 LYS 30 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 1npiA1 LYS 31 H 0.01 0.37 -0.63 -0.55 8.42 7.61 1npiA1 LYS 31 HA 0.02 0.09 0.27 -0.75 4.32 3.94 1npiA1 LYS 31 HB2 0.04 0.17 0.08 -0.04 1.87 2.11 1npiA1 LYS 31 HB3 0.04 -0.08 0.21 -0.04 1.79 1.91 1npiA1 LYS 31 HG2 0.07 0.04 -0.02 -0.04 1.46 1.52 1npiA1 LYS 31 HG3 0.11 0.02 -0.32 -0.04 1.46 1.23 1npiA1 LYS 31 HD2 0.34 -0.03 -0.04 -0.04 1.69 1.92 1npiA1 LYS 31 HD3 0.18 -0.04 0.01 -0.04 1.68 1.79 1npiA1 LYS 31 HE2 0.11 -0.06 0.00 -0.04 2.99 3.00 1npiA1 LYS 31 HE3 0.09 0.06 -0.01 -0.04 2.99 3.09 1npiA1 GLY 32 H -0.03 0.42 -0.20 -0.55 8.43 8.07 1npiA1 GLY 32 HA2 -0.05 0.31 0.30 -0.51 4.01 4.06 1npiA1 GLY 32 HA3 -0.04 -0.07 0.09 -0.51 4.01 3.48 1npiA1 SER 33 H 0.01 0.31 0.27 -0.55 8.46 8.50 1npiA1 SER 33 HA 0.01 0.15 0.59 -0.75 4.49 4.49 1npiA1 SER 33 HB2 0.00 -0.07 0.07 -0.04 3.95 3.91 1npiA1 SER 33 HB3 -0.00 0.08 0.08 -0.04 3.93 4.05 1npiA1 SER 34 H 0.08 0.44 0.11 -0.55 8.46 8.54 1npiA1 SER 34 HA 0.07 0.10 0.61 -0.75 4.49 4.52 1npiA1 SER 34 HB2 0.01 0.09 -0.30 -0.04 3.95 3.70 1npiA1 SER 34 HB3 0.16 -0.09 -0.07 -0.04 3.93 3.89 1npiA1 GLY 35 H 0.16 0.29 0.24 -0.55 8.43 8.58 1npiA1 GLY 35 HA2 0.28 0.16 0.45 -0.51 4.01 4.39 1npiA1 GLY 35 HA3 0.09 0.09 0.40 -0.51 4.01 4.08 1npiA1 TYR 36 H 0.10 0.67 0.35 -0.55 8.29 8.86 1npiA1 TYR 36 HA 0.09 -0.00 0.64 -0.75 4.56 4.53 1npiA1 TYR 36 HB2 0.09 -0.03 0.11 -0.04 3.06 3.19 1npiA1 TYR 36 HB3 0.14 0.10 -0.23 -0.04 2.98 2.94 1npiA1 TYR 36 HD2 0.18 0.02 -0.21 -0.04 7.15 7.10 1npiA1 TYR 36 HE2 -0.03 0.03 -0.12 -0.04 6.85 6.69 1npiA1 CYS 37 H 0.19 0.15 0.12 -0.55 8.50 8.41 1npiA1 CYS 37 HA -0.04 0.14 0.59 -0.75 4.58 4.52 1npiA1 CYS 37 HB2 0.13 -0.05 0.05 -0.04 2.97 3.06 1npiA1 CYS 37 HB3 0.16 0.00 0.21 -0.04 2.97 3.30 1npiA1 ALA 38 H -0.30 0.46 0.19 -0.55 8.40 8.20 1npiA1 ALA 38 HA 0.00 0.06 0.62 -0.75 4.34 4.27 1npiA1 ALA 38 HB3 -0.33 0.02 0.10 -0.04 1.41 1.16 1npiA1 TRP 39 H 0.28 0.32 -0.10 -0.55 7.97 7.92 1npiA1 TRP 39 HA -0.14 -0.13 0.04 -0.75 4.62 3.64 1npiA1 TRP 39 HB2 -0.01 0.06 0.08 -0.04 3.23 3.32 1npiA1 TRP 39 HB3 -0.01 0.03 0.11 -0.04 3.23 3.32 1npiA1 TRP 39 HD1 -0.01 0.03 -0.05 -0.04 7.22 7.15 1npiA1 TRP 39 HE1 0.18 -0.06 0.03 -0.04 10.20 10.31 1npiA1 TRP 39 HE3 0.00 0.02 -0.21 -0.04 7.59 7.36 1npiA1 TRP 39 HZ2 0.23 -0.01 0.00 -0.04 7.44 7.62 1npiA1 TRP 39 HZ3 0.06 0.01 -0.05 -0.04 7.13 7.12 1npiA1 TRP 39 HH2 0.13 0.01 -0.02 -0.04 7.19 7.27 1npiA1 PRO 40 HA -1.26 -0.03 0.21 -0.51 4.44 2.84 1npiA1 PRO 40 HB2 -1.60 -0.04 0.12 -0.04 2.28 0.72 1npiA1 PRO 40 HB3 -1.78 0.04 0.07 -0.04 2.02 0.30 1npiA1 PRO 40 HG2 -0.53 0.04 -0.07 -0.04 2.03 1.42 1npiA1 PRO 40 HG3 -0.48 0.05 0.06 -0.04 2.03 1.61 1npiA1 PRO 40 HD2 -0.26 0.14 0.22 -0.04 3.68 3.74 1npiA1 PRO 40 HD3 -0.32 0.11 0.35 -0.04 3.65 3.74 1npiA1 ALA 41 H -0.19 0.65 -0.14 -0.55 8.40 8.17 1npiA1 ALA 41 HA -0.22 0.24 0.99 -0.75 4.34 4.59 1npiA1 ALA 41 HB3 -0.24 0.02 -0.12 -0.04 1.41 1.04 1npiA1 CYS 42 H -0.02 0.60 0.23 -0.55 8.50 8.77 1npiA1 CYS 42 HA -0.06 0.06 0.68 -0.75 4.58 4.50 1npiA1 CYS 42 HB2 -0.01 0.01 0.14 -0.04 2.97 3.06 1npiA1 CYS 42 HB3 -0.05 0.02 -0.07 -0.04 2.97 2.83 1npiA1 TYR 43 H -0.18 0.53 0.46 -0.55 8.29 8.55 1npiA1 TYR 43 HA -0.40 0.23 0.94 -0.75 4.56 4.57 1npiA1 TYR 43 HB2 -0.67 0.03 -0.06 -0.04 3.06 2.32 1npiA1 TYR 43 HB3 -0.74 -0.07 0.10 -0.04 2.98 2.22 1npiA1 TYR 43 HD2 -1.23 -0.04 -0.24 -0.04 7.15 5.60 1npiA1 TYR 43 HE2 -0.50 -0.01 -0.09 -0.04 6.85 6.21 1npiA1 CYS 44 H -0.75 0.70 0.41 -0.55 8.50 8.32 1npiA1 CYS 44 HA -0.10 0.16 1.17 -0.75 4.58 5.06 1npiA1 CYS 44 HB2 -0.26 0.02 0.04 -0.04 2.97 2.73 1npiA1 CYS 44 HB3 -0.11 0.13 0.05 -0.04 2.97 3.00 1npiA1 TYR 45 H 0.15 0.62 0.31 -0.55 8.29 8.82 1npiA1 TYR 45 HA -0.06 0.18 0.96 -0.75 4.56 4.89 1npiA1 TYR 45 HB2 0.01 0.00 -0.03 -0.04 3.06 3.01 1npiA1 TYR 45 HB3 0.01 0.00 0.07 -0.04 2.98 3.02 1npiA1 TYR 45 HD2 0.10 -0.01 -0.17 -0.04 7.15 7.03 1npiA1 TYR 45 HE2 0.19 -0.02 -0.14 -0.04 6.85 6.83 1npiA1 GLY 46 H 0.05 0.23 0.10 -0.55 8.43 8.26 1npiA1 GLY 46 HA2 -0.02 0.08 0.32 -0.51 4.01 3.89 1npiA1 GLY 46 HA3 0.01 -0.11 0.39 -0.51 4.01 3.78 1npiA1 LEU 47 H -0.10 0.48 -0.08 -0.55 8.37 8.13 1npiA1 LEU 47 HA -0.15 0.12 0.48 -0.75 4.35 4.04 1npiA1 LEU 47 HB2 -0.16 0.04 -0.13 -0.04 1.64 1.34 1npiA1 LEU 47 HB3 -0.19 0.06 -0.10 -0.04 1.64 1.36 1npiA1 LEU 47 HG -0.13 -0.11 -0.24 -0.04 1.64 1.12 1npiA1 LEU 47 HD13 -0.15 -0.03 -0.29 -0.04 0.93 0.43 1npiA1 LEU 47 HD23 -0.09 -0.00 -0.12 -0.04 0.89 0.63 1npiA1 PRO 48 HA -0.48 0.05 0.56 -0.51 4.44 4.06 1npiA1 PRO 48 HB2 -2.59 -0.13 -0.03 -0.04 2.28 -0.51 1npiA1 PRO 48 HB3 -1.63 -0.02 0.13 -0.04 2.02 0.46 1npiA1 PRO 48 HG2 -0.55 0.03 0.09 -0.04 2.03 1.55 1npiA1 PRO 48 HG3 -0.41 0.07 0.11 -0.04 2.03 1.76 1npiA1 PRO 48 HD2 -0.35 0.14 0.18 -0.04 3.68 3.62 1npiA1 PRO 48 HD3 -0.23 0.40 0.14 -0.04 3.65 3.92 1npiA1 ASN 49 H -0.42 0.10 0.16 -0.55 8.53 7.82 1npiA1 ASN 49 HA -0.15 0.18 0.16 -0.75 4.76 4.20 1npiA1 ASN 49 HB2 -0.02 -0.06 0.13 -0.04 2.88 2.88 1npiA1 ASN 49 HB3 0.00 0.01 0.05 -0.04 2.79 2.81 1npiA1 ASN 49 HD21 -0.03 -0.00 0.03 -0.04 7.03 6.99 1npiA1 ASN 49 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.70 1npiA1 TRP 50 H -0.44 0.01 -0.33 -0.55 7.97 6.66 1npiA1 TRP 50 HA -0.01 0.12 0.53 -0.75 4.62 4.51 1npiA1 TRP 50 HB2 -0.00 -0.00 0.07 -0.04 3.23 3.26 1npiA1 TRP 50 HB3 -0.00 -0.05 0.03 -0.04 3.23 3.16 1npiA1 TRP 50 HD1 -0.00 0.00 -0.33 -0.04 7.22 6.85 1npiA1 TRP 50 HE1 -0.00 0.06 -0.06 -0.04 10.20 10.16 1npiA1 TRP 50 HE3 -0.00 -0.03 0.00 -0.04 7.59 7.52 1npiA1 TRP 50 HZ2 -0.00 0.05 0.00 -0.04 7.44 7.45 1npiA1 TRP 50 HZ3 -0.00 -0.02 0.02 -0.04 7.13 7.09 1npiA1 TRP 50 HH2 -0.00 0.01 0.02 -0.04 7.19 7.17 1npiA1 VAL 51 H -0.30 0.41 -0.38 -0.55 8.24 7.42 1npiA1 VAL 51 HA 0.12 0.00 0.53 -0.75 4.13 4.02 1npiA1 VAL 51 HB -0.16 0.09 -0.05 -0.04 2.12 1.96 1npiA1 VAL 51 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 1npiA1 VAL 51 HG23 -0.23 -0.01 -0.01 -0.04 0.95 0.67 1npiA1 LYS 52 H 0.06 0.09 0.15 -0.55 8.42 8.16 1npiA1 LYS 52 HA 0.02 0.08 0.56 -0.75 4.32 4.22 1npiA1 LYS 52 HB2 0.03 0.02 0.00 -0.04 1.87 1.88 1npiA1 LYS 52 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 1npiA1 LYS 52 HG2 0.06 -0.01 0.13 -0.04 1.46 1.60 1npiA1 LYS 52 HG3 0.05 -0.02 0.16 -0.04 1.46 1.60 1npiA1 LYS 52 HD2 0.04 0.02 -0.09 -0.04 1.69 1.62 1npiA1 LYS 52 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 1npiA1 LYS 52 HE2 0.05 -0.04 0.00 -0.04 2.99 2.96 1npiA1 LYS 52 HE3 0.06 -0.02 -0.11 -0.04 2.99 2.89 1npiA1 VAL 53 H 0.01 0.17 0.14 -0.55 8.24 8.00 1npiA1 VAL 53 HA 0.06 0.21 0.91 -0.75 4.13 4.56 1npiA1 VAL 53 HB 0.05 -0.09 0.08 -0.04 2.12 2.11 1npiA1 VAL 53 HG13 -0.07 0.02 -0.43 -0.04 0.97 0.45 1npiA1 VAL 53 HG23 -0.00 0.05 -0.04 -0.04 0.95 0.91 1npiA1 TRP 54 H 0.31 0.60 0.17 -0.55 7.97 8.50 1npiA1 TRP 54 HA -0.00 0.02 0.39 -0.75 4.62 4.28 1npiA1 TRP 54 HB2 0.01 0.08 -0.14 -0.04 3.23 3.14 1npiA1 TRP 54 HB3 0.06 0.00 0.03 -0.04 3.23 3.28 1npiA1 TRP 54 HD1 -0.04 0.14 -0.12 -0.04 7.22 7.17 1npiA1 TRP 54 HE1 -0.05 0.00 0.06 -0.04 10.20 10.17 1npiA1 TRP 54 HE3 -0.00 0.00 -0.22 -0.04 7.59 7.33 1npiA1 TRP 54 HZ2 -0.06 0.00 -0.01 -0.04 7.44 7.33 1npiA1 TRP 54 HZ3 -0.06 -0.02 -0.05 -0.04 7.13 6.96 1npiA1 TRP 54 HH2 -0.06 0.02 -0.01 -0.04 7.19 7.09 1npiA1 ASP 55 H -0.97 0.27 0.12 -0.55 8.40 7.28 1npiA1 ASP 55 HA -0.41 0.09 0.75 -0.75 4.63 4.31 1npiA1 ASP 55 HB2 -0.19 0.17 -0.06 -0.04 2.71 2.59 1npiA1 ASP 55 HB3 -0.32 0.04 0.08 -0.04 2.70 2.47 1npiA1 ARG 56 H -0.62 0.18 0.12 -0.55 8.46 7.59 1npiA1 ARG 56 HA -1.12 0.12 0.34 -0.75 4.34 2.92 1npiA1 ARG 56 HB2 -0.02 0.01 0.11 -0.04 1.90 1.96 1npiA1 ARG 56 HB3 -0.14 -0.03 0.13 -0.04 1.80 1.71 1npiA1 ARG 56 HG2 -0.03 0.03 -0.18 -0.04 1.67 1.45 1npiA1 ARG 56 HG3 0.08 0.05 0.06 -0.04 1.67 1.82 1npiA1 ARG 56 HD2 0.10 -0.02 0.00 -0.04 3.22 3.25 1npiA1 ARG 56 HD3 0.09 0.02 -0.01 -0.04 3.22 3.28 1npiA1 ALA 57 H -0.26 0.03 -0.13 -0.55 8.40 7.50 1npiA1 ALA 57 HA -0.11 0.08 0.31 -0.75 4.34 3.88 1npiA1 ALA 57 HB3 -0.10 -0.00 0.05 -0.04 1.41 1.32 1npiA1 THR 58 H -0.27 0.06 -0.34 -0.55 8.28 7.19 1npiA1 THR 58 HA -0.10 0.22 0.73 -0.75 4.39 4.48 1npiA1 THR 58 HB -0.09 0.02 0.14 -0.04 4.32 4.35 1npiA1 THR 58 HG23 -0.09 -0.02 -0.08 -0.04 1.22 0.99 1npiA1 ASN 59 H -0.24 0.33 -0.36 -0.55 8.53 7.71 1npiA1 ASN 59 HA -0.16 -0.01 0.25 -0.75 4.76 4.09 1npiA1 ASN 59 HB2 0.27 -0.02 0.15 -0.04 2.88 3.24 1npiA1 ASN 59 HB3 -0.51 0.03 0.14 -0.04 2.79 2.41 1npiA1 ASN 59 HD21 0.09 -0.04 0.02 -0.04 7.03 7.05 1npiA1 ASN 59 HD22 -0.06 0.35 0.21 -0.04 7.74 8.20 1npiA1 LYS 60 H 0.05 0.10 0.23 -0.55 8.42 8.25 1npiA1 LYS 60 HA 0.01 0.17 0.82 -0.75 4.32 4.57 1npiA1 LYS 60 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 1npiA1 LYS 60 HB3 0.01 -0.01 0.16 -0.04 1.79 1.90 1npiA1 LYS 60 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.39 1npiA1 LYS 60 HG3 -0.02 0.11 -0.03 -0.04 1.46 1.48 1npiA1 LYS 60 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.59 1npiA1 LYS 60 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1npiA1 LYS 60 HE2 -0.02 0.06 -0.01 -0.04 2.99 2.98 1npiA1 LYS 60 HE3 -0.01 -0.06 -0.00 -0.04 2.99 2.88 1npiA1 CYS 61 H 0.14 -0.08 -0.12 -0.55 8.50 7.88 1npiA1 CYS 61 HA 0.03 0.18 0.11 -0.75 4.58 4.14 1npiA1 CYS 61 HB2 0.14 0.11 -0.22 -0.04 2.97 2.96 1npiA1 CYS 61 HB3 0.13 0.01 0.02 -0.04 2.97 3.09