============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 10 0.900 -16.825 -10.127 3.142 -99.200 -91.000 TYR 16 0.840 -13.965 4.352 5.455 -99.200 -91.000 HIS 20 0.900 -11.903 11.426 -9.139 -99.200 -91.000 PHE 25 1.000 -13.919 0.970 -2.423 -99.200 -91.000 HIS 34 0.900 -12.239 2.201 -6.534 -99.200 -91.000 PHE 35 1.000 -8.681 8.780 -7.244 -99.200 -91.000 TYR 38 0.840 -11.024 -0.704 -10.527 -99.200 -91.000 HIS 39 0.900 -11.345 6.769 -9.878 -99.200 -91.000 PHE 43 1.000 -2.277 -0.156 -4.829 -99.200 -91.000 PHE 48 1.000 2.599 -12.639 -8.098 -99.200 -91.000 PHE 57 1.000 -0.856 -19.728 -3.111 -99.200 -91.000 HIS 66 0.900 0.070 -24.097 -3.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6hA4 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 1x6hA4 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.58 1x6hA4 SER 2 H 0.00 0.13 -0.01 -0.55 8.46 8.04 1x6hA4 SER 2 HA 0.00 0.05 0.53 -0.75 4.49 4.32 1x6hA4 SER 2 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1x6hA4 SER 2 HB3 0.00 0.19 -0.21 -0.04 3.93 3.88 1x6hA4 SER 3 H 0.00 0.24 0.16 -0.55 8.46 8.31 1x6hA4 SER 3 HA 0.00 0.19 0.84 -0.75 4.49 4.77 1x6hA4 SER 3 HB2 0.00 -0.01 -0.17 -0.04 3.95 3.74 1x6hA4 SER 3 HB3 -0.00 0.00 -0.06 -0.04 3.93 3.84 1x6hA4 GLY 4 H -0.00 0.21 0.08 -0.55 8.43 8.18 1x6hA4 GLY 4 HA2 -0.01 0.16 0.90 -0.51 4.01 4.56 1x6hA4 GLY 4 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 1x6hA4 SER 5 H -0.01 0.21 -0.02 -0.55 8.46 8.10 1x6hA4 SER 5 HA -0.00 0.21 0.97 -0.75 4.49 4.92 1x6hA4 SER 5 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 1x6hA4 SER 5 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.81 1x6hA4 SER 6 H -0.00 0.32 0.03 -0.55 8.46 8.27 1x6hA4 SER 6 HA -0.01 0.10 0.57 -0.75 4.49 4.40 1x6hA4 SER 6 HB2 -0.03 0.00 0.13 -0.04 3.95 4.01 1x6hA4 SER 6 HB3 -0.03 0.05 -0.15 -0.04 3.93 3.76 1x6hA4 GLY 7 H 0.00 0.11 0.12 -0.55 8.43 8.12 1x6hA4 GLY 7 HA2 0.02 0.08 0.60 -0.51 4.01 4.20 1x6hA4 GLY 7 HA3 0.02 -0.00 0.33 -0.51 4.01 3.84 1x6hA4 ARG 8 H 0.03 0.08 0.18 -0.55 8.46 8.18 1x6hA4 ARG 8 HA 0.06 0.06 0.35 -0.75 4.34 4.05 1x6hA4 ARG 8 HB2 0.02 -0.08 0.17 -0.04 1.90 1.96 1x6hA4 ARG 8 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 1x6hA4 ARG 8 HG2 0.01 0.04 0.08 -0.04 1.67 1.76 1x6hA4 ARG 8 HG3 0.01 -0.03 0.12 -0.04 1.67 1.73 1x6hA4 ARG 8 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1x6hA4 ARG 8 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 1x6hA4 THR 9 H 0.04 -0.07 -0.14 -0.55 8.28 7.57 1x6hA4 THR 9 HA 0.04 0.03 0.34 -0.75 4.39 4.06 1x6hA4 THR 9 HB 0.04 0.08 0.07 -0.04 4.32 4.47 1x6hA4 THR 9 HG23 0.01 -0.00 0.07 -0.04 1.22 1.26 1x6hA4 HIS 10 H 0.12 0.10 0.19 -0.55 8.41 8.27 1x6hA4 HIS 10 HA -0.00 0.23 0.90 -0.75 4.63 5.01 1x6hA4 HIS 10 HB2 -0.01 -0.04 0.04 -0.04 3.26 3.21 1x6hA4 HIS 10 HB3 -0.00 0.00 0.04 -0.04 3.20 3.20 1x6hA4 HIS 10 HD2 0.01 -0.06 -0.01 -0.04 6.97 6.86 1x6hA4 HIS 10 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1x6hA4 THR 11 H -0.00 0.22 0.18 -0.55 8.28 8.13 1x6hA4 THR 11 HA 0.03 0.19 0.82 -0.75 4.39 4.67 1x6hA4 THR 11 HB 0.00 0.04 -0.16 -0.04 4.32 4.16 1x6hA4 THR 11 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 1x6hA4 GLY 12 H 0.01 0.15 0.16 -0.55 8.43 8.21 1x6hA4 GLY 12 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1x6hA4 GLY 12 HA3 0.02 0.21 0.94 -0.51 4.01 4.67 1x6hA4 GLU 13 H 0.02 0.23 0.18 -0.55 8.60 8.48 1x6hA4 GLU 13 HA 0.01 0.17 0.78 -0.75 4.29 4.49 1x6hA4 GLU 13 HB2 0.00 0.03 -0.02 -0.04 2.09 2.06 1x6hA4 GLU 13 HB3 0.00 0.01 -0.17 -0.04 1.99 1.79 1x6hA4 GLU 13 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 1x6hA4 GLU 13 HG3 0.01 0.03 -0.25 -0.04 2.34 2.08 1x6hA4 LYS 14 H 0.01 0.18 -0.01 -0.55 8.42 8.05 1x6hA4 LYS 14 HA 0.10 0.23 0.85 -0.75 4.32 4.75 1x6hA4 LYS 14 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.79 1x6hA4 LYS 14 HB3 0.07 0.05 -0.15 -0.04 1.79 1.72 1x6hA4 LYS 14 HG2 0.07 -0.15 -0.68 -0.04 1.46 0.65 1x6hA4 LYS 14 HG3 0.02 -0.02 -0.47 -0.04 1.46 0.95 1x6hA4 LYS 14 HD2 -0.08 0.04 -0.21 -0.04 1.69 1.39 1x6hA4 LYS 14 HD3 -0.18 0.10 -0.80 -0.04 1.68 0.76 1x6hA4 LYS 14 HE2 -0.05 -0.10 -0.02 -0.04 2.99 2.78 1x6hA4 LYS 14 HE3 0.01 -0.01 -0.15 -0.04 2.99 2.80 1x6hA4 PRO 15 HA -0.04 0.08 0.39 -0.51 4.44 4.36 1x6hA4 PRO 15 HB2 -0.30 0.01 -0.01 -0.04 2.28 1.94 1x6hA4 PRO 15 HB3 -0.09 0.01 0.08 -0.04 2.02 1.97 1x6hA4 PRO 15 HG2 -0.26 0.02 0.15 -0.04 2.03 1.90 1x6hA4 PRO 15 HG3 -0.04 0.03 0.11 -0.04 2.03 2.09 1x6hA4 PRO 15 HD2 0.21 0.20 0.42 -0.04 3.68 4.47 1x6hA4 PRO 15 HD3 0.05 0.20 0.05 -0.04 3.65 3.91 1x6hA4 TYR 16 H 0.26 0.28 -0.10 -0.55 8.29 8.18 1x6hA4 TYR 16 HA 0.05 0.07 0.49 -0.75 4.56 4.42 1x6hA4 TYR 16 HB2 0.14 0.02 -0.01 -0.04 3.06 3.18 1x6hA4 TYR 16 HB3 0.08 -0.03 -0.10 -0.04 2.98 2.88 1x6hA4 TYR 16 HD2 0.03 0.13 0.00 -0.04 7.15 7.28 1x6hA4 TYR 16 HE2 0.01 0.08 0.12 -0.04 6.85 7.02 1x6hA4 ALA 17 H 0.08 0.27 0.22 -0.55 8.40 8.42 1x6hA4 ALA 17 HA 0.11 0.24 1.07 -0.75 4.34 5.00 1x6hA4 ALA 17 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1x6hA4 CYS 18 H 0.20 0.39 0.11 -0.55 8.50 8.64 1x6hA4 CYS 18 HA 0.19 -0.05 0.35 -0.75 4.58 4.32 1x6hA4 CYS 18 HB2 0.27 0.01 0.03 -0.04 2.97 3.24 1x6hA4 CYS 18 HB3 0.22 -0.05 -0.06 -0.04 2.97 3.05 1x6hA4 SER 19 H 0.21 -0.01 0.21 -0.55 8.46 8.32 1x6hA4 SER 19 HA 0.11 0.24 0.65 -0.75 4.49 4.73 1x6hA4 SER 19 HB2 0.20 -0.11 0.21 -0.04 3.95 4.20 1x6hA4 SER 19 HB3 0.13 0.03 0.01 -0.04 3.93 4.06 1x6hA4 HIS 20 H 0.41 -0.01 0.12 -0.55 8.41 8.38 1x6hA4 HIS 20 HA 0.00 0.07 0.37 -0.75 4.63 4.32 1x6hA4 HIS 20 HB2 -0.21 -0.10 0.13 -0.04 3.26 3.05 1x6hA4 HIS 20 HB3 -0.52 0.05 -0.02 -0.04 3.20 2.67 1x6hA4 HIS 20 HD2 -0.51 0.04 0.04 -0.04 6.97 6.49 1x6hA4 HIS 20 HE1 0.12 0.00 0.02 -0.04 7.75 7.85 1x6hA4 CYS 21 H 0.30 -0.08 -0.47 -0.55 8.50 7.71 1x6hA4 CYS 21 HA 0.13 0.27 0.84 -0.75 4.58 5.05 1x6hA4 CYS 21 HB2 0.12 -0.06 0.10 -0.04 2.97 3.08 1x6hA4 CYS 21 HB3 0.28 0.05 -0.11 -0.04 2.97 3.16 1x6hA4 ASP 22 H 0.05 0.12 0.05 -0.55 8.40 8.07 1x6hA4 ASP 22 HA 0.03 0.35 0.78 -0.75 4.63 5.03 1x6hA4 ASP 22 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 1x6hA4 ASP 22 HB3 -0.00 -0.04 0.11 -0.04 2.70 2.73 1x6hA4 LYS 23 H 0.02 0.02 -0.50 -0.55 8.42 7.41 1x6hA4 LYS 23 HA -0.20 0.16 0.66 -0.75 4.32 4.18 1x6hA4 LYS 23 HB2 -0.18 -0.07 -0.01 -0.04 1.87 1.57 1x6hA4 LYS 23 HB3 -0.61 0.06 0.02 -0.04 1.79 1.23 1x6hA4 LYS 23 HG2 -0.08 -0.06 -0.11 -0.04 1.46 1.17 1x6hA4 LYS 23 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.34 1x6hA4 LYS 23 HD2 -0.14 0.02 -0.02 -0.04 1.69 1.50 1x6hA4 LYS 23 HD3 -0.33 0.02 0.01 -0.04 1.68 1.35 1x6hA4 LYS 23 HE2 -0.16 0.02 0.01 -0.04 2.99 2.82 1x6hA4 LYS 23 HE3 -0.21 0.03 0.05 -0.04 2.99 2.82 1x6hA4 THR 24 H -0.55 0.18 0.20 -0.55 8.28 7.56 1x6hA4 THR 24 HA -0.06 0.36 1.00 -0.75 4.39 4.93 1x6hA4 THR 24 HB -0.05 0.08 -0.01 -0.04 4.32 4.30 1x6hA4 THR 24 HG23 -0.06 0.07 -0.24 -0.04 1.22 0.96 1x6hA4 PHE 25 H 0.19 0.62 0.19 -0.55 8.34 8.79 1x6hA4 PHE 25 HA -0.02 0.14 0.65 -0.75 4.62 4.63 1x6hA4 PHE 25 HB2 -0.06 -0.02 -0.15 -0.04 3.15 2.89 1x6hA4 PHE 25 HB3 -0.06 -0.11 0.06 -0.04 3.06 2.91 1x6hA4 PHE 25 HD2 -0.06 0.08 -0.19 -0.04 7.28 7.07 1x6hA4 PHE 25 HE2 -0.25 0.00 -0.19 -0.04 7.38 6.91 1x6hA4 PHE 25 HZ -1.59 -0.01 -0.12 -0.04 7.32 5.56 1x6hA4 ARG 26 H 0.14 0.13 0.12 -0.55 8.46 8.30 1x6hA4 ARG 26 HA 0.17 0.18 0.63 -0.75 4.34 4.57 1x6hA4 ARG 26 HB2 0.09 0.04 0.11 -0.04 1.90 2.10 1x6hA4 ARG 26 HB3 0.06 -0.09 0.16 -0.04 1.80 1.89 1x6hA4 ARG 26 HG2 0.08 -0.02 -0.02 -0.04 1.67 1.68 1x6hA4 ARG 26 HG3 0.08 0.10 0.06 -0.04 1.67 1.87 1x6hA4 ARG 26 HD2 0.05 -0.04 0.02 -0.04 3.22 3.20 1x6hA4 ARG 26 HD3 0.04 0.02 0.03 -0.04 3.22 3.26 1x6hA4 GLN 27 H -0.02 0.06 0.12 -0.55 8.47 8.08 1x6hA4 GLN 27 HA -0.35 0.26 0.88 -0.75 4.36 4.39 1x6hA4 GLN 27 HB2 -0.09 -0.05 0.13 -0.04 2.15 2.09 1x6hA4 GLN 27 HB3 -0.14 -0.04 0.08 -0.04 2.02 1.88 1x6hA4 GLN 27 HG2 -0.03 0.09 0.00 -0.04 2.40 2.43 1x6hA4 GLN 27 HG3 -0.01 -0.03 -0.05 -0.04 2.39 2.26 1x6hA4 GLN 27 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 1x6hA4 GLN 27 HE22 0.00 0.05 0.01 -0.04 7.69 7.71 1x6hA4 LYS 28 H -0.83 0.27 0.15 -0.55 8.42 7.45 1x6hA4 LYS 28 HA -0.62 0.10 0.28 -0.75 4.32 3.32 1x6hA4 LYS 28 HB2 -0.12 0.09 0.10 -0.04 1.87 1.90 1x6hA4 LYS 28 HB3 -0.18 -0.02 0.10 -0.04 1.79 1.66 1x6hA4 LYS 28 HG2 -0.09 -0.01 -0.30 -0.04 1.46 1.01 1x6hA4 LYS 28 HG3 -0.02 0.01 -0.03 -0.04 1.46 1.38 1x6hA4 LYS 28 HD2 0.09 0.04 -0.02 -0.04 1.69 1.76 1x6hA4 LYS 28 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1x6hA4 LYS 28 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1x6hA4 LYS 28 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1x6hA4 GLN 29 H -0.21 0.09 -0.30 -0.55 8.47 7.50 1x6hA4 GLN 29 HA -0.12 0.09 0.32 -0.75 4.36 3.90 1x6hA4 GLN 29 HB2 -0.08 0.03 0.07 -0.04 2.15 2.13 1x6hA4 GLN 29 HB3 -0.09 -0.03 0.01 -0.04 2.02 1.87 1x6hA4 GLN 29 HG2 -0.05 0.01 -0.16 -0.04 2.40 2.16 1x6hA4 GLN 29 HG3 -0.03 0.03 0.02 -0.04 2.39 2.36 1x6hA4 GLN 29 HE21 0.04 0.01 -0.04 -0.04 6.97 6.93 1x6hA4 GLN 29 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 1x6hA4 LEU 30 H -0.18 0.22 -0.28 -0.55 8.37 7.59 1x6hA4 LEU 30 HA -0.16 0.08 0.39 -0.75 4.35 3.90 1x6hA4 LEU 30 HB2 -0.05 0.13 0.16 -0.04 1.64 1.83 1x6hA4 LEU 30 HB3 0.06 0.06 -0.03 -0.04 1.64 1.69 1x6hA4 LEU 30 HG 0.10 -0.01 0.07 -0.04 1.64 1.76 1x6hA4 LEU 30 HD13 0.04 0.02 0.00 -0.04 0.93 0.95 1x6hA4 LEU 30 HD23 -0.02 -0.06 0.05 -0.04 0.89 0.81 1x6hA4 LEU 31 H -0.46 0.29 -0.15 -0.55 8.37 7.51 1x6hA4 LEU 31 HA -1.72 0.04 0.31 -0.75 4.35 2.23 1x6hA4 LEU 31 HB2 -0.14 0.04 -0.09 -0.04 1.64 1.41 1x6hA4 LEU 31 HB3 -0.19 0.05 0.01 -0.04 1.64 1.46 1x6hA4 LEU 31 HG -0.04 0.02 -0.29 -0.04 1.64 1.29 1x6hA4 LEU 31 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.95 1x6hA4 LEU 31 HD23 0.19 0.01 -0.34 -0.04 0.89 0.71 1x6hA4 ASP 32 H -0.27 0.44 -0.51 -0.55 8.40 7.51 1x6hA4 ASP 32 HA -0.10 0.05 0.54 -0.75 4.63 4.36 1x6hA4 ASP 32 HB2 -0.12 0.05 -0.04 -0.04 2.71 2.56 1x6hA4 ASP 32 HB3 -0.13 0.07 0.09 -0.04 2.70 2.69 1x6hA4 MET 33 H -0.25 0.73 0.10 -0.55 8.47 8.51 1x6hA4 MET 33 HA -0.61 0.05 0.42 -0.75 4.52 3.62 1x6hA4 MET 33 HB2 -1.05 -0.00 0.00 -0.04 2.15 1.05 1x6hA4 MET 33 HB3 -0.35 -0.02 0.08 -0.04 2.03 1.69 1x6hA4 MET 33 HG2 -0.20 0.06 0.13 -0.04 2.63 2.59 1x6hA4 MET 33 HG3 -0.23 0.11 -0.09 -0.04 2.56 2.32 1x6hA4 MET 33 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05 1x6hA4 HIS 34 H -0.23 0.44 -0.33 -0.55 8.41 7.75 1x6hA4 HIS 34 HA -0.06 0.08 0.40 -0.75 4.63 4.29 1x6hA4 HIS 34 HB2 -0.19 0.00 0.03 -0.04 3.26 3.06 1x6hA4 HIS 34 HB3 -0.63 0.05 0.11 -0.04 3.20 2.69 1x6hA4 HIS 34 HD2 0.07 0.04 -0.13 -0.04 6.97 6.90 1x6hA4 HIS 34 HE1 -0.41 0.02 -0.05 -0.04 7.75 7.27 1x6hA4 PHE 35 H 0.12 0.36 -0.27 -0.55 8.34 8.00 1x6hA4 PHE 35 HA -0.03 -0.03 0.46 -0.75 4.62 4.25 1x6hA4 PHE 35 HB2 0.11 0.04 0.16 -0.04 3.15 3.42 1x6hA4 PHE 35 HB3 -0.03 0.10 0.17 -0.04 3.06 3.26 1x6hA4 PHE 35 HD2 -0.00 -0.00 -0.27 -0.04 7.28 6.96 1x6hA4 PHE 35 HE2 -0.74 -0.01 -0.04 -0.04 7.38 6.56 1x6hA4 PHE 35 HZ -0.62 0.03 -0.01 -0.04 7.32 6.69 1x6hA4 LYS 36 H 0.13 0.40 -0.10 -0.55 8.42 8.29 1x6hA4 LYS 36 HA 0.23 0.02 0.33 -0.75 4.32 4.15 1x6hA4 LYS 36 HB2 -0.03 0.07 0.08 -0.04 1.87 1.94 1x6hA4 LYS 36 HB3 0.19 -0.05 0.10 -0.04 1.79 1.99 1x6hA4 LYS 36 HG2 0.15 -0.01 0.02 -0.04 1.46 1.58 1x6hA4 LYS 36 HG3 0.05 0.05 0.05 -0.04 1.46 1.57 1x6hA4 LYS 36 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1x6hA4 LYS 36 HD3 0.15 -0.00 -0.01 -0.04 1.68 1.77 1x6hA4 LYS 36 HE2 0.16 -0.01 0.02 -0.04 2.99 3.11 1x6hA4 LYS 36 HE3 0.10 0.00 0.01 -0.04 2.99 3.06 1x6hA4 ARG 37 H -0.08 -0.08 -1.28 -0.55 8.46 6.47 1x6hA4 ARG 37 HA 0.10 0.36 0.85 -0.75 4.34 4.89 1x6hA4 ARG 37 HB2 -0.13 0.01 0.01 -0.04 1.90 1.75 1x6hA4 ARG 37 HB3 0.01 -0.07 0.25 -0.04 1.80 1.95 1x6hA4 ARG 37 HG2 -0.14 -0.02 -0.27 -0.04 1.67 1.20 1x6hA4 ARG 37 HG3 0.07 0.11 -0.01 -0.04 1.67 1.80 1x6hA4 ARG 37 HD2 0.10 -0.06 -0.08 -0.04 3.22 3.13 1x6hA4 ARG 37 HD3 0.31 -0.07 -0.03 -0.04 3.22 3.39 1x6hA4 TYR 38 H -0.04 0.64 0.22 -0.55 8.29 8.55 1x6hA4 TYR 38 HA -0.18 0.11 0.50 -0.75 4.56 4.24 1x6hA4 TYR 38 HB2 -0.82 0.00 0.22 -0.04 3.06 2.43 1x6hA4 TYR 38 HB3 -0.44 -0.03 0.01 -0.04 2.98 2.47 1x6hA4 TYR 38 HD2 -0.21 0.04 0.05 -0.04 7.15 6.99 1x6hA4 TYR 38 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1x6hA4 HIS 39 H -0.58 0.12 0.18 -0.55 8.41 7.59 1x6hA4 HIS 39 HA -0.18 0.00 0.34 -0.75 4.63 4.04 1x6hA4 HIS 39 HB2 -1.27 0.17 0.08 -0.04 3.26 2.21 1x6hA4 HIS 39 HB3 -0.73 -0.05 0.11 -0.04 3.20 2.49 1x6hA4 HIS 39 HD2 -0.11 0.06 0.00 -0.04 6.97 6.88 1x6hA4 HIS 39 HE1 0.14 -0.13 -0.05 -0.04 7.75 7.67 1x6hA4 ASP 40 H -0.07 0.11 -1.37 -0.55 8.40 6.53 1x6hA4 ASP 40 HA 0.02 0.12 0.69 -0.75 4.63 4.71 1x6hA4 ASP 40 HB2 0.11 -0.06 -0.00 -0.04 2.71 2.72 1x6hA4 ASP 40 HB3 0.09 -0.15 0.03 -0.04 2.70 2.63 1x6hA4 PRO 41 HA -0.03 0.24 0.43 -0.51 4.44 4.58 1x6hA4 PRO 41 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.28 1x6hA4 PRO 41 HB3 -0.03 0.02 0.12 -0.04 2.02 2.08 1x6hA4 PRO 41 HG2 0.01 -0.02 -0.02 -0.04 2.03 1.96 1x6hA4 PRO 41 HG3 -0.00 -0.00 0.05 -0.04 2.03 2.03 1x6hA4 PRO 41 HD2 0.02 0.03 0.19 -0.04 3.68 3.87 1x6hA4 PRO 41 HD3 -0.00 0.19 0.06 -0.04 3.65 3.85 1x6hA4 ASN 42 H 0.05 -0.03 -0.82 -0.55 8.53 7.18 1x6hA4 ASN 42 HA 0.02 0.01 0.42 -0.75 4.76 4.46 1x6hA4 ASN 42 HB2 0.08 0.03 0.10 -0.04 2.88 3.05 1x6hA4 ASN 42 HB3 0.06 -0.04 -0.03 -0.04 2.79 2.75 1x6hA4 ASN 42 HD21 0.06 0.02 0.01 -0.04 7.03 7.08 1x6hA4 ASN 42 HD22 0.04 -0.02 -0.00 -0.04 7.74 7.71 1x6hA4 PHE 43 H 0.19 0.42 0.10 -0.55 8.34 8.50 1x6hA4 PHE 43 HA 0.01 -0.08 0.47 -0.75 4.62 4.27 1x6hA4 PHE 43 HB2 0.02 -0.12 -0.00 -0.04 3.15 3.01 1x6hA4 PHE 43 HB3 0.02 0.16 -0.42 -0.04 3.06 2.76 1x6hA4 PHE 43 HD2 0.01 0.03 -0.38 -0.04 7.28 6.90 1x6hA4 PHE 43 HE2 0.02 -0.06 -0.14 -0.04 7.38 7.16 1x6hA4 PHE 43 HZ 0.02 -0.06 -0.07 -0.04 7.32 7.17 1x6hA4 VAL 44 H -0.35 0.09 0.15 -0.55 8.24 7.58 1x6hA4 VAL 44 HA 0.13 0.22 0.82 -0.75 4.13 4.54 1x6hA4 VAL 44 HB -0.01 0.16 -0.12 -0.04 2.12 2.11 1x6hA4 VAL 44 HG13 -0.08 -0.02 0.08 -0.04 0.97 0.91 1x6hA4 VAL 44 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.74 1x6hA4 PRO 45 HA 0.15 -0.01 0.44 -0.51 4.44 4.51 1x6hA4 PRO 45 HB2 0.11 0.05 -0.12 -0.04 2.28 2.28 1x6hA4 PRO 45 HB3 0.22 -0.01 0.03 -0.04 2.02 2.22 1x6hA4 PRO 45 HG2 0.06 0.02 0.04 -0.04 2.03 2.11 1x6hA4 PRO 45 HG3 0.12 0.03 0.01 -0.04 2.03 2.15 1x6hA4 PRO 45 HD2 0.08 0.16 0.20 -0.04 3.68 4.07 1x6hA4 PRO 45 HD3 0.27 0.17 0.03 -0.04 3.65 4.08 1x6hA4 ALA 46 H 0.09 0.08 0.18 -0.55 8.40 8.21 1x6hA4 ALA 46 HA 0.12 0.07 0.53 -0.75 4.34 4.30 1x6hA4 ALA 46 HB3 0.25 0.05 0.19 -0.04 1.41 1.85 1x6hA4 ALA 47 H -0.13 0.24 0.17 -0.55 8.40 8.14 1x6hA4 ALA 47 HA 0.10 0.21 0.95 -0.75 4.34 4.84 1x6hA4 ALA 47 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1x6hA4 PHE 48 H 0.31 0.43 0.01 -0.55 8.34 8.54 1x6hA4 PHE 48 HA 0.05 0.21 0.92 -0.75 4.62 5.04 1x6hA4 PHE 48 HB2 0.09 -0.06 -0.20 -0.04 3.15 2.94 1x6hA4 PHE 48 HB3 0.04 0.00 -0.14 -0.04 3.06 2.93 1x6hA4 PHE 48 HD2 0.02 0.07 -0.32 -0.04 7.28 7.02 1x6hA4 PHE 48 HE2 0.00 0.03 -0.05 -0.04 7.38 7.31 1x6hA4 PHE 48 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1x6hA4 VAL 49 H 0.09 0.22 0.05 -0.55 8.24 8.05 1x6hA4 VAL 49 HA 0.21 0.22 0.97 -0.75 4.13 4.78 1x6hA4 VAL 49 HB 0.06 -0.03 0.02 -0.04 2.12 2.12 1x6hA4 VAL 49 HG13 0.07 0.07 -0.26 -0.04 0.97 0.81 1x6hA4 VAL 49 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 1x6hA4 CYS 50 H 0.25 0.61 0.15 -0.55 8.50 8.96 1x6hA4 CYS 50 HA 0.16 0.09 0.43 -0.75 4.58 4.50 1x6hA4 CYS 50 HB2 0.47 0.13 0.08 -0.04 2.97 3.60 1x6hA4 CYS 50 HB3 0.23 -0.50 0.18 -0.04 2.97 2.84 1x6hA4 SER 51 H 0.07 0.16 0.14 -0.55 8.46 8.29 1x6hA4 SER 51 HA 0.05 0.23 0.60 -0.75 4.49 4.62 1x6hA4 SER 51 HB2 0.04 -0.04 0.07 -0.04 3.95 3.98 1x6hA4 SER 51 HB3 0.03 0.06 0.06 -0.04 3.93 4.03 1x6hA4 LYS 52 H 0.07 -0.16 -0.22 -0.55 8.42 7.55 1x6hA4 LYS 52 HA 0.02 0.28 0.64 -0.75 4.32 4.51 1x6hA4 LYS 52 HB2 0.02 -0.20 -0.01 -0.04 1.87 1.63 1x6hA4 LYS 52 HB3 0.00 0.07 -0.45 -0.04 1.79 1.38 1x6hA4 LYS 52 HG2 -0.01 0.15 -0.13 -0.04 1.46 1.43 1x6hA4 LYS 52 HG3 0.00 -0.15 -0.16 -0.04 1.46 1.11 1x6hA4 LYS 52 HD2 -0.05 -0.25 -0.01 -0.04 1.69 1.34 1x6hA4 LYS 52 HD3 -0.07 0.09 -0.20 -0.04 1.68 1.46 1x6hA4 LYS 52 HE2 -0.05 0.42 -0.04 -0.04 2.99 3.28 1x6hA4 LYS 52 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1x6hA4 CYS 53 H 0.10 -0.12 -0.09 -0.55 8.50 7.84 1x6hA4 CYS 53 HA 0.05 0.22 0.44 -0.75 4.58 4.54 1x6hA4 CYS 53 HB2 0.08 -0.04 -0.12 -0.04 2.97 2.85 1x6hA4 CYS 53 HB3 0.09 0.19 -0.21 -0.04 2.97 2.99 1x6hA4 GLY 54 H 0.13 -0.24 -0.03 -0.55 8.43 7.75 1x6hA4 GLY 54 HA2 0.07 0.36 0.26 -0.51 4.01 4.19 1x6hA4 GLY 54 HA3 0.05 0.24 0.84 -0.51 4.01 4.63 1x6hA4 LYS 55 H 0.16 -0.20 0.13 -0.55 8.42 7.96 1x6hA4 LYS 55 HA -0.02 0.21 0.58 -0.75 4.32 4.32 1x6hA4 LYS 55 HB2 0.09 -0.05 0.06 -0.04 1.87 1.94 1x6hA4 LYS 55 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.72 1x6hA4 LYS 55 HG2 -0.45 0.06 0.14 -0.04 1.46 1.17 1x6hA4 LYS 55 HG3 -0.13 0.04 0.08 -0.04 1.46 1.42 1x6hA4 LYS 55 HD2 -0.07 0.00 0.01 -0.04 1.69 1.59 1x6hA4 LYS 55 HD3 -0.26 -0.02 -0.00 -0.04 1.68 1.35 1x6hA4 LYS 55 HE2 -0.23 0.00 0.02 -0.04 2.99 2.73 1x6hA4 LYS 55 HE3 -0.46 0.07 0.05 -0.04 2.99 2.61 1x6hA4 THR 56 H -0.25 0.18 0.19 -0.55 8.28 7.85 1x6hA4 THR 56 HA 0.06 0.20 0.99 -0.75 4.39 4.88 1x6hA4 THR 56 HB -0.02 0.06 -0.03 -0.04 4.32 4.29 1x6hA4 THR 56 HG23 0.00 0.03 -0.18 -0.04 1.22 1.03 1x6hA4 PHE 57 H 0.23 0.47 0.24 -0.55 8.34 8.72 1x6hA4 PHE 57 HA 0.00 0.17 0.86 -0.75 4.62 4.89 1x6hA4 PHE 57 HB2 0.06 0.13 -0.03 -0.04 3.15 3.28 1x6hA4 PHE 57 HB3 -0.01 -0.15 0.09 -0.04 3.06 2.95 1x6hA4 PHE 57 HD2 -0.01 0.02 -0.17 -0.04 7.28 7.08 1x6hA4 PHE 57 HE2 -0.15 -0.05 -0.10 -0.04 7.38 7.04 1x6hA4 PHE 57 HZ -1.59 0.01 -0.05 -0.04 7.32 5.65 1x6hA4 THR 58 H 0.19 0.05 0.17 -0.55 8.28 8.15 1x6hA4 THR 58 HA 0.15 0.36 0.90 -0.75 4.39 5.05 1x6hA4 THR 58 HB 0.06 -0.06 0.11 -0.04 4.32 4.39 1x6hA4 THR 58 HG23 0.07 0.01 0.03 -0.04 1.22 1.28 1x6hA4 ARG 59 H 0.06 0.03 0.15 -0.55 8.46 8.14 1x6hA4 ARG 59 HA -0.19 0.27 0.95 -0.75 4.34 4.61 1x6hA4 ARG 59 HB2 -0.06 -0.05 0.08 -0.04 1.90 1.84 1x6hA4 ARG 59 HB3 -0.11 -0.02 0.04 -0.04 1.80 1.66 1x6hA4 ARG 59 HG2 -0.03 0.10 -0.04 -0.04 1.67 1.65 1x6hA4 ARG 59 HG3 0.00 -0.07 -0.22 -0.04 1.67 1.35 1x6hA4 ARG 59 HD2 0.00 0.00 0.00 -0.04 3.22 3.19 1x6hA4 ARG 59 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.13 1x6hA4 ARG 60 H -0.66 0.26 0.10 -0.55 8.46 7.61 1x6hA4 ARG 60 HA -0.60 0.12 0.34 -0.75 4.34 3.45 1x6hA4 ARG 60 HB2 -1.11 0.10 0.12 -0.04 1.90 0.98 1x6hA4 ARG 60 HB3 -0.33 -0.07 0.15 -0.04 1.80 1.51 1x6hA4 ARG 60 HG2 -0.14 -0.05 -0.10 -0.04 1.67 1.33 1x6hA4 ARG 60 HG3 -0.14 0.05 -0.01 -0.04 1.67 1.53 1x6hA4 ARG 60 HD2 0.14 0.05 -0.00 -0.04 3.22 3.37 1x6hA4 ARG 60 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1x6hA4 ASN 61 H -0.21 0.17 0.01 -0.55 8.53 7.95 1x6hA4 ASN 61 HA -0.11 0.08 0.32 -0.75 4.76 4.30 1x6hA4 ASN 61 HB2 -0.08 0.07 0.10 -0.04 2.88 2.92 1x6hA4 ASN 61 HB3 -0.10 -0.06 0.05 -0.04 2.79 2.64 1x6hA4 ASN 61 HD21 -0.04 0.04 -0.05 -0.04 7.03 6.95 1x6hA4 ASN 61 HD22 -0.05 0.01 0.01 -0.04 7.74 7.67 1x6hA4 THR 62 H -0.13 -0.01 -0.63 -0.55 8.28 6.96 1x6hA4 THR 62 HA -0.07 0.08 0.40 -0.75 4.39 4.04 1x6hA4 THR 62 HB -0.04 0.10 0.10 -0.04 4.32 4.44 1x6hA4 THR 62 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 1x6hA4 MET 63 H -0.27 0.44 0.01 -0.55 8.47 8.10 1x6hA4 MET 63 HA -1.21 0.02 0.44 -0.75 4.52 3.01 1x6hA4 MET 63 HB2 -0.41 0.00 0.02 -0.04 2.15 1.73 1x6hA4 MET 63 HB3 -0.23 0.00 0.12 -0.04 2.03 1.89 1x6hA4 MET 63 HG2 -0.61 -0.08 -0.12 -0.04 2.63 1.77 1x6hA4 MET 63 HG3 0.02 0.08 -0.33 -0.04 2.56 2.29 1x6hA4 MET 63 HE3 0.15 0.05 -0.21 -0.04 2.10 2.05 1x6hA4 ALA 64 H -0.18 0.64 -0.04 -0.55 8.40 8.26 1x6hA4 ALA 64 HA -0.08 0.01 0.30 -0.75 4.34 3.81 1x6hA4 ALA 64 HB3 -0.07 0.02 -0.00 -0.04 1.41 1.31 1x6hA4 ARG 65 H -0.10 0.43 -0.30 -0.55 8.46 7.94 1x6hA4 ARG 65 HA -0.05 0.02 0.40 -0.75 4.34 3.96 1x6hA4 ARG 65 HB2 -0.04 0.13 0.13 -0.04 1.90 2.07 1x6hA4 ARG 65 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 1x6hA4 ARG 65 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.59 1x6hA4 ARG 65 HG3 -0.05 0.20 0.11 -0.04 1.67 1.88 1x6hA4 ARG 65 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1x6hA4 ARG 65 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 1x6hA4 HIS 66 H -0.06 0.38 -0.18 -0.55 8.41 8.00 1x6hA4 HIS 66 HA -0.03 -0.00 0.39 -0.75 4.63 4.23 1x6hA4 HIS 66 HB2 -0.05 -0.02 0.13 -0.04 3.26 3.28 1x6hA4 HIS 66 HB3 -0.46 0.13 0.26 -0.04 3.20 3.09 1x6hA4 HIS 66 HD2 0.13 0.02 0.01 -0.04 6.97 7.08 1x6hA4 HIS 66 HE1 0.22 -0.16 -0.05 -0.04 7.75 7.71 1x6hA4 ALA 67 H -0.11 0.61 -0.20 -0.55 8.40 8.15 1x6hA4 ALA 67 HA -0.24 -0.12 0.34 -0.75 4.34 3.57 1x6hA4 ALA 67 HB3 -0.06 0.04 0.06 -0.04 1.41 1.42 1x6hA4 ASP 68 H -0.09 0.34 -0.19 -0.55 8.40 7.91 1x6hA4 ASP 68 HA -0.05 0.00 0.37 -0.75 4.63 4.20 1x6hA4 ASP 68 HB2 -0.05 0.01 0.19 -0.04 2.71 2.82 1x6hA4 ASP 68 HB3 -0.04 0.00 0.14 -0.04 2.70 2.75 1x6hA4 ASN 69 H -0.08 0.27 -0.11 -0.55 8.53 8.06 1x6hA4 ASN 69 HA -0.04 0.03 0.45 -0.75 4.76 4.45 1x6hA4 ASN 69 HB2 -0.04 0.05 0.07 -0.04 2.88 2.92 1x6hA4 ASN 69 HB3 -0.01 -0.07 0.11 -0.04 2.79 2.77 1x6hA4 ASN 69 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1x6hA4 ASN 69 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.65 1x6hA4 CYS 70 H -0.21 0.24 -0.58 -0.55 8.50 7.40 1x6hA4 CYS 70 HA -0.11 -0.05 0.60 -0.75 4.58 4.27 1x6hA4 CYS 70 HB2 -0.77 0.03 -0.01 -0.04 2.97 2.18 1x6hA4 CYS 70 HB3 -0.25 0.07 0.16 -0.04 2.97 2.91 1x6hA4 ALA 71 H -0.03 -0.01 0.20 -0.55 8.40 8.02 1x6hA4 ALA 71 HA -0.02 0.26 0.93 -0.75 4.34 4.76 1x6hA4 ALA 71 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1x6hA4 GLY 72 H 0.01 0.03 0.15 -0.55 8.43 8.08 1x6hA4 GLY 72 HA2 0.02 0.17 -0.03 -0.51 4.01 3.65 1x6hA4 GLY 72 HA3 0.01 0.14 0.39 -0.51 4.01 4.05 1x6hA4 PRO 73 HA 0.04 -0.07 0.51 -0.51 4.44 4.41 1x6hA4 PRO 73 HB2 0.02 -0.03 -0.03 -0.04 2.28 2.20 1x6hA4 PRO 73 HB3 0.03 0.22 0.19 -0.04 2.02 2.42 1x6hA4 PRO 73 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 1x6hA4 PRO 73 HG3 0.02 0.07 0.12 -0.04 2.03 2.19 1x6hA4 PRO 73 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 1x6hA4 PRO 73 HD3 0.02 0.48 0.34 -0.04 3.65 4.45 1x6hA4 ASP 74 H 0.03 -0.01 0.15 -0.55 8.40 8.02 1x6hA4 ASP 74 HA 0.02 0.26 0.95 -0.75 4.63 5.11 1x6hA4 ASP 74 HB2 0.02 0.02 0.00 -0.04 2.71 2.71 1x6hA4 ASP 74 HB3 0.03 0.06 0.00 -0.04 2.70 2.75 1x6hA4 GLY 75 H 0.02 0.03 0.04 -0.55 8.43 7.97 1x6hA4 GLY 75 HA2 0.01 0.13 0.51 -0.51 4.01 4.15 1x6hA4 GLY 75 HA3 0.01 0.05 0.36 -0.51 4.01 3.92 1x6hA4 VAL 76 H 0.01 0.30 0.08 -0.55 8.24 8.08 1x6hA4 VAL 76 HA 0.01 0.08 0.80 -0.75 4.13 4.27 1x6hA4 VAL 76 HB 0.01 0.01 -0.11 -0.04 2.12 1.99 1x6hA4 VAL 76 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 1x6hA4 VAL 76 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 1x6hA4 GLU 77 H 0.00 0.03 0.11 -0.55 8.60 8.19 1x6hA4 GLU 77 HA 0.00 0.27 0.95 -0.75 4.29 4.76 1x6hA4 GLU 77 HB2 0.00 -0.10 0.07 -0.04 2.09 2.02 1x6hA4 GLU 77 HB3 0.00 0.07 -0.10 -0.04 1.99 1.92 1x6hA4 GLU 77 HG2 0.00 0.00 -0.06 -0.04 2.34 2.24 1x6hA4 GLU 77 HG3 0.00 0.10 -0.01 -0.04 2.34 2.39 1x6hA4 GLY 78 H 0.00 -0.01 0.13 -0.55 8.43 8.00 1x6hA4 GLY 78 HA2 -0.00 -0.04 0.39 -0.51 4.01 3.85 1x6hA4 GLY 78 HA3 -0.00 0.20 0.62 -0.51 4.01 4.32 1x6hA4 GLU 79 H -0.00 0.13 0.10 -0.55 8.60 8.28 1x6hA4 GLU 79 HA -0.00 0.15 0.69 -0.75 4.29 4.38 1x6hA4 GLU 79 HB2 0.00 0.12 -0.24 -0.04 2.09 1.92 1x6hA4 GLU 79 HB3 0.00 -0.06 0.05 -0.04 1.99 1.95 1x6hA4 GLU 79 HG2 0.00 -0.02 -0.24 -0.04 2.34 2.04 1x6hA4 GLU 79 HG3 0.00 0.05 0.00 -0.04 2.34 2.35 1x6hA4 ASN 80 H -0.00 0.29 0.09 -0.55 8.53 8.36 1x6hA4 ASN 80 HA -0.00 0.01 0.49 -0.75 4.76 4.50 1x6hA4 ASN 80 HB2 -0.00 0.10 0.05 -0.04 2.88 2.98 1x6hA4 ASN 80 HB3 0.00 0.12 0.16 -0.04 2.79 3.03 1x6hA4 ASN 80 HD21 -0.01 0.13 -0.18 -0.04 7.03 6.93 1x6hA4 ASN 80 HD22 -0.01 0.00 -0.09 -0.04 7.74 7.60 1x6hA4 SER 81 H -0.00 0.08 0.15 -0.55 8.46 8.14 1x6hA4 SER 81 HA -0.01 0.19 0.71 -0.75 4.49 4.63 1x6hA4 SER 81 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 1x6hA4 SER 81 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 1x6hA4 GLY 82 H -0.01 0.12 0.02 -0.55 8.43 8.02 1x6hA4 GLY 82 HA2 -0.01 0.11 0.63 -0.51 4.01 4.23 1x6hA4 GLY 82 HA3 -0.02 0.04 0.34 -0.51 4.01 3.87 1x6hA4 PRO 83 HA -0.01 0.11 0.43 -0.51 4.44 4.46 1x6hA4 PRO 83 HB2 -0.01 -0.09 0.10 -0.04 2.28 2.24 1x6hA4 PRO 83 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1x6hA4 PRO 83 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 1x6hA4 PRO 83 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 1x6hA4 PRO 83 HD2 -0.01 0.16 0.12 -0.04 3.68 3.91 1x6hA4 PRO 83 HD3 -0.01 0.07 0.01 -0.04 3.65 3.69 1x6hA4 SER 84 H -0.01 0.15 0.06 -0.55 8.46 8.11 1x6hA4 SER 84 HA -0.02 0.21 0.79 -0.75 4.49 4.71 1x6hA4 SER 84 HB2 -0.03 0.02 0.14 -0.04 3.95 4.04 1x6hA4 SER 84 HB3 -0.03 0.09 -0.07 -0.04 3.93 3.89 1x6hA4 SER 85 H -0.01 0.10 -0.11 -0.55 8.46 7.88 1x6hA4 SER 85 HA -0.01 0.02 0.34 -0.75 4.49 4.09 1x6hA4 SER 85 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.89 1x6hA4 SER 85 HB3 -0.01 0.10 0.01 -0.04 3.93 3.99 1x6hA4 GLY 86 H -0.01 -0.06 -0.38 -0.55 8.43 7.43 1x6hA4 GLY 86 HA2 -0.02 0.02 0.11 -0.51 4.01 3.61 1x6hA4 GLY 86 HA3 -0.02 0.20 0.24 -0.51 4.01 3.92