============================================================================= 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. HIS 10 0.900 -19.826 -4.643 -3.072 -99.200 -91.000 TYR 16 0.840 -2.898 -4.397 -2.087 -99.200 -91.000 TYR 19 0.840 -4.104 4.619 3.844 -99.200 -91.000 HIS 22 0.900 -12.463 7.675 -0.023 -99.200 -91.000 PHE 25 1.000 -4.058 3.141 -6.732 -99.200 -91.000 HIS 34 0.900 -2.908 7.748 -5.774 -99.200 -91.000 HIS 39 0.900 -3.201 11.032 -1.403 -99.200 -91.000 PHE 46 1.000 6.816 10.119 3.861 -99.200 -91.000 HIS 47 0.900 4.308 1.930 6.333 -99.200 -91.000 HIS 50 0.900 9.505 -1.170 -4.713 -99.200 -91.000 HIS 64 0.900 13.847 0.251 2.504 -99.200 -91.000 HIS 69 0.900 13.713 -3.213 -2.229 -99.200 -91.000 TYR 71 0.840 13.893 0.731 -6.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct1A8 GLY 1 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 2ct1A8 GLY 1 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.58 2ct1A8 SER 2 H -0.00 0.15 0.02 -0.55 8.46 8.08 2ct1A8 SER 2 HA -0.00 0.15 0.82 -0.75 4.49 4.71 2ct1A8 SER 2 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2ct1A8 SER 2 HB3 0.00 -0.02 0.00 -0.04 3.93 3.87 2ct1A8 SER 3 H 0.00 0.26 0.03 -0.55 8.46 8.20 2ct1A8 SER 3 HA 0.00 0.14 0.85 -0.75 4.49 4.73 2ct1A8 SER 3 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2ct1A8 SER 3 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2ct1A8 GLY 4 H 0.00 0.30 0.17 -0.55 8.43 8.35 2ct1A8 GLY 4 HA2 0.00 0.09 0.49 -0.51 4.01 4.07 2ct1A8 GLY 4 HA3 0.00 0.06 0.32 -0.51 4.01 3.89 2ct1A8 SER 5 H 0.00 0.24 0.21 -0.55 8.46 8.36 2ct1A8 SER 5 HA 0.00 0.17 0.77 -0.75 4.49 4.68 2ct1A8 SER 5 HB2 0.00 0.04 -0.16 -0.04 3.95 3.79 2ct1A8 SER 5 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 2ct1A8 SER 6 H 0.00 0.26 0.22 -0.55 8.46 8.39 2ct1A8 SER 6 HA 0.00 0.17 0.79 -0.75 4.49 4.70 2ct1A8 SER 6 HB2 0.00 0.05 -0.18 -0.04 3.95 3.78 2ct1A8 SER 6 HB3 0.01 0.04 0.02 -0.04 3.93 3.95 2ct1A8 GLY 7 H 0.00 0.17 0.08 -0.55 8.43 8.14 2ct1A8 GLY 7 HA2 0.00 0.23 0.87 -0.51 4.01 4.60 2ct1A8 GLY 7 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 2ct1A8 ARG 8 H 0.01 0.21 -0.05 -0.55 8.46 8.07 2ct1A8 ARG 8 HA 0.01 0.18 0.76 -0.75 4.34 4.53 2ct1A8 ARG 8 HB2 0.01 -0.04 -0.00 -0.04 1.90 1.83 2ct1A8 ARG 8 HB3 0.02 0.02 -0.03 -0.04 1.80 1.77 2ct1A8 ARG 8 HG2 0.01 0.13 0.01 -0.04 1.67 1.78 2ct1A8 ARG 8 HG3 0.01 -0.14 -0.46 -0.04 1.67 1.04 2ct1A8 ARG 8 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2ct1A8 ARG 8 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 2ct1A8 THR 9 H 0.02 0.24 0.08 -0.55 8.28 8.07 2ct1A8 THR 9 HA 0.04 0.14 0.86 -0.75 4.39 4.67 2ct1A8 THR 9 HB 0.01 0.06 -0.09 -0.04 4.32 4.25 2ct1A8 THR 9 HG23 0.01 0.01 -0.30 -0.04 1.22 0.90 2ct1A8 HIS 10 H 0.11 0.16 0.06 -0.55 8.41 8.20 2ct1A8 HIS 10 HA -0.00 0.06 0.53 -0.75 4.63 4.47 2ct1A8 HIS 10 HB2 -0.00 -0.00 0.07 -0.04 3.26 3.29 2ct1A8 HIS 10 HB3 -0.00 0.00 0.17 -0.04 3.20 3.33 2ct1A8 HIS 10 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.90 2ct1A8 HIS 10 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 2ct1A8 SER 11 H -0.06 0.29 0.30 -0.55 8.46 8.44 2ct1A8 SER 11 HA -0.29 0.08 0.60 -0.75 4.49 4.13 2ct1A8 SER 11 HB2 -0.08 0.03 0.04 -0.04 3.95 3.89 2ct1A8 SER 11 HB3 -0.08 0.06 -0.26 -0.04 3.93 3.61 2ct1A8 GLY 12 H -0.12 0.16 0.12 -0.55 8.43 8.04 2ct1A8 GLY 12 HA2 -0.04 0.20 0.83 -0.51 4.01 4.49 2ct1A8 GLY 12 HA3 -0.05 0.05 0.32 -0.51 4.01 3.82 2ct1A8 GLU 13 H -0.02 0.16 0.09 -0.55 8.60 8.29 2ct1A8 GLU 13 HA -0.01 0.18 0.54 -0.75 4.29 4.25 2ct1A8 GLU 13 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 2ct1A8 GLU 13 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 2ct1A8 GLU 13 HG2 0.00 0.00 0.08 -0.04 2.34 2.38 2ct1A8 GLU 13 HG3 0.00 -0.03 0.20 -0.04 2.34 2.48 2ct1A8 LYS 14 H -0.01 0.21 -1.05 -0.55 8.42 7.01 2ct1A8 LYS 14 HA 0.05 0.14 0.56 -0.75 4.32 4.33 2ct1A8 LYS 14 HB2 -0.00 -0.06 -0.11 -0.04 1.87 1.65 2ct1A8 LYS 14 HB3 0.07 0.16 -0.34 -0.04 1.79 1.64 2ct1A8 LYS 14 HG2 -0.02 -0.15 -0.45 -0.04 1.46 0.80 2ct1A8 LYS 14 HG3 0.02 0.25 -0.03 -0.04 1.46 1.67 2ct1A8 LYS 14 HD2 -0.02 -0.30 -0.72 -0.04 1.69 0.61 2ct1A8 LYS 14 HD3 -0.06 -0.00 -0.24 -0.04 1.68 1.34 2ct1A8 LYS 14 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.80 2ct1A8 LYS 14 HE3 -0.01 0.19 -0.02 -0.04 2.99 3.11 2ct1A8 PRO 15 HA -0.08 0.07 0.40 -0.51 4.44 4.31 2ct1A8 PRO 15 HB2 -0.24 -0.00 0.07 -0.04 2.28 2.07 2ct1A8 PRO 15 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 2ct1A8 PRO 15 HG2 0.25 0.01 -0.05 -0.04 2.03 2.20 2ct1A8 PRO 15 HG3 0.07 0.03 0.07 -0.04 2.03 2.16 2ct1A8 PRO 15 HD2 0.12 0.12 0.28 -0.04 3.68 4.16 2ct1A8 PRO 15 HD3 0.04 0.12 0.07 -0.04 3.65 3.83 2ct1A8 TYR 16 H 0.15 0.18 -0.69 -0.55 8.29 7.38 2ct1A8 TYR 16 HA 0.04 0.19 0.85 -0.75 4.56 4.89 2ct1A8 TYR 16 HB2 0.10 0.22 -0.15 -0.04 3.06 3.19 2ct1A8 TYR 16 HB3 0.07 -0.08 -0.06 -0.04 2.98 2.88 2ct1A8 TYR 16 HD2 0.03 0.02 -0.20 -0.04 7.15 6.96 2ct1A8 TYR 16 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2ct1A8 GLU 17 H 0.21 0.24 0.09 -0.55 8.60 8.60 2ct1A8 GLU 17 HA 0.18 0.15 0.52 -0.75 4.29 4.38 2ct1A8 GLU 17 HB2 0.04 0.14 -0.27 -0.04 2.09 1.96 2ct1A8 GLU 17 HB3 0.05 -0.00 -0.19 -0.04 1.99 1.80 2ct1A8 GLU 17 HG2 0.03 0.01 -0.49 -0.04 2.34 1.85 2ct1A8 GLU 17 HG3 0.02 0.01 -0.45 -0.04 2.34 1.87 2ct1A8 CYS 18 H 0.17 0.73 0.08 -0.55 8.50 8.93 2ct1A8 CYS 18 HA -0.17 0.12 0.54 -0.75 4.58 4.32 2ct1A8 CYS 18 HB2 0.30 0.19 0.14 -0.04 2.97 3.56 2ct1A8 CYS 18 HB3 0.14 -0.36 0.24 -0.04 2.97 2.96 2ct1A8 TYR 19 H -0.74 0.24 0.18 -0.55 8.29 7.43 2ct1A8 TYR 19 HA -0.18 0.16 0.47 -0.75 4.56 4.26 2ct1A8 TYR 19 HB2 -0.09 0.05 0.20 -0.04 3.06 3.17 2ct1A8 TYR 19 HB3 -0.06 0.06 0.09 -0.04 2.98 3.02 2ct1A8 TYR 19 HD2 -0.06 0.05 -0.11 -0.04 7.15 6.99 2ct1A8 TYR 19 HE2 -0.07 0.02 -0.02 -0.04 6.85 6.74 2ct1A8 ILE 20 H -0.13 -0.17 -0.90 -0.55 8.25 6.49 2ct1A8 ILE 20 HA -0.07 0.31 0.92 -0.75 4.18 4.58 2ct1A8 ILE 20 HB -0.42 -0.13 0.04 -0.04 1.89 1.35 2ct1A8 ILE 20 HG12 -0.08 0.12 -0.12 -0.04 1.49 1.38 2ct1A8 ILE 20 HG13 -0.24 -0.18 -0.31 -0.04 1.21 0.44 2ct1A8 ILE 20 HG23 -0.72 0.03 -0.09 -0.04 0.93 0.11 2ct1A8 ILE 20 HD13 -0.24 0.01 -0.03 -0.04 0.88 0.58 2ct1A8 CYS 21 H 0.09 -0.07 0.06 -0.55 8.50 8.03 2ct1A8 CYS 21 HA 0.23 0.30 0.85 -0.75 4.58 5.21 2ct1A8 CYS 21 HB2 0.20 0.07 0.10 -0.04 2.97 3.31 2ct1A8 CYS 21 HB3 0.35 0.03 -0.03 -0.04 2.97 3.28 2ct1A8 HIS 22 H -0.01 0.06 -0.04 -0.55 8.41 7.88 2ct1A8 HIS 22 HA 0.03 0.18 0.27 -0.75 4.63 4.36 2ct1A8 HIS 22 HB2 0.01 0.25 0.17 -0.04 3.26 3.65 2ct1A8 HIS 22 HB3 0.01 -0.04 0.14 -0.04 3.20 3.26 2ct1A8 HIS 22 HD2 0.02 -0.02 -0.06 -0.04 6.97 6.86 2ct1A8 HIS 22 HE1 0.02 0.05 -0.14 -0.04 7.75 7.64 2ct1A8 ALA 23 H 0.08 -0.08 -0.11 -0.55 8.40 7.74 2ct1A8 ALA 23 HA -0.14 0.18 0.64 -0.75 4.34 4.26 2ct1A8 ALA 23 HB3 -0.28 0.01 0.03 -0.04 1.41 1.13 2ct1A8 ARG 24 H -0.21 0.21 0.21 -0.55 8.46 8.11 2ct1A8 ARG 24 HA -0.05 0.11 0.61 -0.75 4.34 4.26 2ct1A8 ARG 24 HB2 -0.14 -0.04 0.07 -0.04 1.90 1.74 2ct1A8 ARG 24 HB3 -0.06 0.07 0.04 -0.04 1.80 1.81 2ct1A8 ARG 24 HG2 -0.05 0.06 0.07 -0.04 1.67 1.71 2ct1A8 ARG 24 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 2ct1A8 ARG 24 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 2ct1A8 ARG 24 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.13 2ct1A8 PHE 25 H 0.13 0.79 0.10 -0.55 8.34 8.80 2ct1A8 PHE 25 HA -0.02 0.13 0.82 -0.75 4.62 4.80 2ct1A8 PHE 25 HB2 0.01 -0.04 -0.10 -0.04 3.15 2.98 2ct1A8 PHE 25 HB3 -0.03 -0.02 0.01 -0.04 3.06 2.98 2ct1A8 PHE 25 HD2 -0.06 -0.07 -0.12 -0.04 7.28 6.98 2ct1A8 PHE 25 HE2 -0.23 -0.06 -0.05 -0.04 7.38 7.00 2ct1A8 PHE 25 HZ -1.11 -0.02 -0.05 -0.04 7.32 6.10 2ct1A8 THR 26 H 0.11 0.19 0.15 -0.55 8.28 8.18 2ct1A8 THR 26 HA 0.11 0.08 0.64 -0.75 4.39 4.46 2ct1A8 THR 26 HB 0.04 0.13 0.20 -0.04 4.32 4.65 2ct1A8 THR 26 HG23 0.06 -0.02 0.02 -0.04 1.22 1.24 2ct1A8 GLN 27 H 0.14 0.03 -0.22 -0.55 8.47 7.88 2ct1A8 GLN 27 HA 0.04 0.27 0.90 -0.75 4.36 4.82 2ct1A8 GLN 27 HB2 0.01 -0.08 0.03 -0.04 2.15 2.07 2ct1A8 GLN 27 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.96 2ct1A8 GLN 27 HG2 0.05 -0.06 -0.37 -0.04 2.40 1.98 2ct1A8 GLN 27 HG3 0.03 0.03 -0.04 -0.04 2.39 2.37 2ct1A8 GLN 27 HE21 0.01 -0.06 0.03 -0.04 6.97 6.92 2ct1A8 GLN 27 HE22 0.03 0.05 0.04 -0.04 7.69 7.77 2ct1A8 SER 28 H -0.26 0.23 0.11 -0.55 8.46 8.00 2ct1A8 SER 28 HA -1.09 0.09 0.40 -0.75 4.49 3.15 2ct1A8 SER 28 HB2 -0.52 0.08 -0.00 -0.04 3.95 3.46 2ct1A8 SER 28 HB3 -1.02 0.06 0.08 -0.04 3.93 3.01 2ct1A8 GLY 29 H -0.15 0.09 0.01 -0.55 8.43 7.83 2ct1A8 GLY 29 HA2 -0.12 0.37 0.43 -0.51 4.01 4.17 2ct1A8 GLY 29 HA3 -0.05 0.06 0.33 -0.51 4.01 3.83 2ct1A8 THR 30 H -0.10 0.03 -0.30 -0.55 8.28 7.36 2ct1A8 THR 30 HA -0.10 0.08 0.31 -0.75 4.39 3.93 2ct1A8 THR 30 HB -0.01 0.01 0.03 -0.04 4.32 4.31 2ct1A8 THR 30 HG23 0.12 0.02 -0.06 -0.04 1.22 1.26 2ct1A8 MET 31 H -0.40 0.32 -0.30 -0.55 8.47 7.53 2ct1A8 MET 31 HA -1.88 0.01 0.35 -0.75 4.52 2.24 2ct1A8 MET 31 HB2 -0.33 0.02 0.03 -0.04 2.15 1.83 2ct1A8 MET 31 HB3 -0.34 0.12 0.16 -0.04 2.03 1.93 2ct1A8 MET 31 HG2 -0.25 -0.02 -0.29 -0.04 2.63 2.04 2ct1A8 MET 31 HG3 -0.08 -0.02 -0.15 -0.04 2.56 2.27 2ct1A8 MET 31 HE3 -0.01 0.02 -0.03 -0.04 2.10 2.04 2ct1A8 LYS 32 H -0.29 0.68 0.04 -0.55 8.42 8.30 2ct1A8 LYS 32 HA -0.14 -0.03 0.33 -0.75 4.32 3.72 2ct1A8 LYS 32 HB2 -0.17 0.12 0.16 -0.04 1.87 1.94 2ct1A8 LYS 32 HB3 -0.10 0.07 -0.05 -0.04 1.79 1.66 2ct1A8 LYS 32 HG2 -0.07 -0.04 -0.03 -0.04 1.46 1.28 2ct1A8 LYS 32 HG3 -0.17 -0.02 0.00 -0.04 1.46 1.24 2ct1A8 LYS 32 HD2 -0.11 -0.07 -0.28 -0.04 1.69 1.20 2ct1A8 LYS 32 HD3 -0.06 0.21 -0.10 -0.04 1.68 1.69 2ct1A8 LYS 32 HE2 -0.02 -0.10 -0.11 -0.04 2.99 2.72 2ct1A8 LYS 32 HE3 0.01 0.01 -0.23 -0.04 2.99 2.73 2ct1A8 MET 33 H -0.18 0.69 -0.24 -0.55 8.47 8.19 2ct1A8 MET 33 HA -0.10 0.02 0.41 -0.75 4.52 4.10 2ct1A8 MET 33 HB2 -0.11 0.16 0.13 -0.04 2.15 2.29 2ct1A8 MET 33 HB3 -0.06 -0.05 -0.04 -0.04 2.03 1.84 2ct1A8 MET 33 HG2 -0.07 -0.03 0.02 -0.04 2.63 2.51 2ct1A8 MET 33 HG3 -0.14 0.02 0.05 -0.04 2.56 2.46 2ct1A8 MET 33 HE3 0.01 0.01 -0.11 -0.04 2.10 1.97 2ct1A8 HIS 34 H -0.18 0.57 -0.13 -0.55 8.41 8.13 2ct1A8 HIS 34 HA -0.11 0.00 0.47 -0.75 4.63 4.24 2ct1A8 HIS 34 HB2 -0.18 0.01 0.12 -0.04 3.26 3.16 2ct1A8 HIS 34 HB3 -0.55 0.18 0.28 -0.04 3.20 3.06 2ct1A8 HIS 34 HD2 0.07 -0.03 -0.16 -0.04 6.97 6.81 2ct1A8 HIS 34 HE1 0.06 0.04 -0.01 -0.04 7.75 7.79 2ct1A8 ILE 35 H -0.10 0.66 -0.12 -0.55 8.25 8.14 2ct1A8 ILE 35 HA 0.02 -0.05 0.45 -0.75 4.18 3.84 2ct1A8 ILE 35 HB -0.09 0.22 0.06 -0.04 1.89 2.03 2ct1A8 ILE 35 HG12 -0.03 -0.16 0.00 -0.04 1.49 1.26 2ct1A8 ILE 35 HG13 -0.10 0.26 -0.03 -0.04 1.21 1.29 2ct1A8 ILE 35 HG23 -0.07 -0.01 -0.02 -0.04 0.93 0.79 2ct1A8 ILE 35 HD13 -0.39 -0.03 -0.06 -0.04 0.88 0.36 2ct1A8 LEU 36 H -0.10 0.38 -0.38 -0.55 8.37 7.72 2ct1A8 LEU 36 HA -0.08 0.17 0.52 -0.75 4.35 4.21 2ct1A8 LEU 36 HB2 0.07 -0.05 0.09 -0.04 1.64 1.71 2ct1A8 LEU 36 HB3 -0.03 0.08 0.05 -0.04 1.64 1.70 2ct1A8 LEU 36 HG -0.05 0.27 0.04 -0.04 1.64 1.86 2ct1A8 LEU 36 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.68 2ct1A8 LEU 36 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 2ct1A8 GLN 37 H -0.16 0.14 -0.39 -0.55 8.47 7.51 2ct1A8 GLN 37 HA -0.06 0.14 0.82 -0.75 4.36 4.51 2ct1A8 GLN 37 HB2 -0.12 0.03 0.21 -0.04 2.15 2.22 2ct1A8 GLN 37 HB3 -0.08 -0.06 -0.00 -0.04 2.02 1.84 2ct1A8 GLN 37 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.29 2ct1A8 GLN 37 HG3 -0.05 0.14 -0.04 -0.04 2.39 2.40 2ct1A8 GLN 37 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2ct1A8 GLN 37 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.58 2ct1A8 LYS 38 H -0.40 0.60 0.15 -0.55 8.42 8.22 2ct1A8 LYS 38 HA -0.24 0.18 0.85 -0.75 4.32 4.36 2ct1A8 LYS 38 HB2 -1.13 0.05 0.12 -0.04 1.87 0.87 2ct1A8 LYS 38 HB3 -0.54 -0.03 0.06 -0.04 1.79 1.24 2ct1A8 LYS 38 HG2 -0.36 -0.02 -0.01 -0.04 1.46 1.02 2ct1A8 LYS 38 HG3 -0.38 -0.04 0.03 -0.04 1.46 1.02 2ct1A8 LYS 38 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 2ct1A8 LYS 38 HD3 -0.15 0.05 0.03 -0.04 1.68 1.57 2ct1A8 LYS 38 HE2 -0.06 0.04 -0.11 -0.04 2.99 2.81 2ct1A8 LYS 38 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 2ct1A8 HIS 39 H -0.35 0.19 -0.10 -0.55 8.41 7.60 2ct1A8 HIS 39 HA -0.07 0.11 0.88 -0.75 4.63 4.80 2ct1A8 HIS 39 HB2 -0.13 0.25 0.24 -0.04 3.26 3.58 2ct1A8 HIS 39 HB3 -0.07 -0.08 0.12 -0.04 3.20 3.13 2ct1A8 HIS 39 HD2 -0.03 0.07 -0.10 -0.04 6.97 6.86 2ct1A8 HIS 39 HE1 0.18 -0.12 -0.06 -0.04 7.75 7.70 2ct1A8 THR 40 H -0.06 0.17 -0.63 -0.55 8.28 7.21 2ct1A8 THR 40 HA -0.05 0.09 0.38 -0.75 4.39 4.05 2ct1A8 THR 40 HB 0.03 0.39 0.02 -0.04 4.32 4.72 2ct1A8 THR 40 HG23 0.01 -0.05 -0.06 -0.04 1.22 1.08 2ct1A8 GLU 41 H 0.02 -0.01 -0.21 -0.55 8.60 7.85 2ct1A8 GLU 41 HA 0.08 0.24 0.74 -0.75 4.29 4.59 2ct1A8 GLU 41 HB2 0.04 0.04 -0.01 -0.04 2.09 2.12 2ct1A8 GLU 41 HB3 0.05 -0.02 0.02 -0.04 1.99 2.00 2ct1A8 GLU 41 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 2ct1A8 GLU 41 HG3 0.03 0.03 -0.00 -0.04 2.34 2.36 2ct1A8 ASN 42 H 0.03 -0.04 -0.06 -0.55 8.53 7.91 2ct1A8 ASN 42 HA 0.01 0.01 0.30 -0.75 4.76 4.33 2ct1A8 ASN 42 HB2 0.09 -0.06 0.10 -0.04 2.88 2.97 2ct1A8 ASN 42 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.73 2ct1A8 ASN 42 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2ct1A8 ASN 42 HD22 0.05 -0.00 0.03 -0.04 7.74 7.77 2ct1A8 VAL 43 H -0.06 0.24 -0.68 -0.55 8.24 7.19 2ct1A8 VAL 43 HA -0.05 -0.04 0.53 -0.75 4.13 3.81 2ct1A8 VAL 43 HB -0.09 -0.08 0.02 -0.04 2.12 1.93 2ct1A8 VAL 43 HG13 -0.50 -0.02 -0.20 -0.04 0.97 0.21 2ct1A8 VAL 43 HG23 -0.13 -0.07 -0.12 -0.04 0.95 0.59 2ct1A8 ALA 44 H -0.05 -0.00 0.15 -0.55 8.40 7.95 2ct1A8 ALA 44 HA 0.03 0.23 0.75 -0.75 4.34 4.59 2ct1A8 ALA 44 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2ct1A8 LYS 45 H 0.01 0.02 0.12 -0.55 8.42 8.01 2ct1A8 LYS 45 HA 0.19 0.16 0.79 -0.75 4.32 4.71 2ct1A8 LYS 45 HB2 0.09 -0.04 0.12 -0.04 1.87 1.99 2ct1A8 LYS 45 HB3 0.16 0.06 -0.06 -0.04 1.79 1.92 2ct1A8 LYS 45 HG2 0.08 0.02 -0.01 -0.04 1.46 1.51 2ct1A8 LYS 45 HG3 0.06 -0.02 -0.05 -0.04 1.46 1.40 2ct1A8 LYS 45 HD2 0.09 0.00 -0.01 -0.04 1.69 1.72 2ct1A8 LYS 45 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 2ct1A8 LYS 45 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2ct1A8 LYS 45 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 2ct1A8 PHE 46 H 0.44 0.13 0.01 -0.55 8.34 8.37 2ct1A8 PHE 46 HA 0.07 0.19 0.62 -0.75 4.62 4.74 2ct1A8 PHE 46 HB2 -0.04 0.06 0.04 -0.04 3.15 3.16 2ct1A8 PHE 46 HB3 -0.02 -0.08 0.02 -0.04 3.06 2.94 2ct1A8 PHE 46 HD2 -0.01 -0.12 -0.00 -0.04 7.28 7.11 2ct1A8 PHE 46 HE2 -0.00 0.00 0.08 -0.04 7.38 7.42 2ct1A8 PHE 46 HZ 0.00 -0.02 0.10 -0.04 7.32 7.37 2ct1A8 HIS 47 H 0.18 0.24 0.03 -0.55 8.41 8.31 2ct1A8 HIS 47 HA 0.01 0.28 0.71 -0.75 4.63 4.88 2ct1A8 HIS 47 HB2 0.02 -0.03 -0.08 -0.04 3.26 3.13 2ct1A8 HIS 47 HB3 0.00 0.08 -0.08 -0.04 3.20 3.17 2ct1A8 HIS 47 HD2 0.01 -0.06 -0.10 -0.04 6.97 6.78 2ct1A8 HIS 47 HE1 0.01 -0.04 -0.11 -0.04 7.75 7.57 2ct1A8 CYS 48 H -0.07 0.42 0.19 -0.55 8.50 8.48 2ct1A8 CYS 48 HA -0.03 0.06 0.36 -0.75 4.58 4.21 2ct1A8 CYS 48 HB2 -0.06 0.04 0.10 -0.04 2.97 3.01 2ct1A8 CYS 48 HB3 0.06 0.23 0.10 -0.04 2.97 3.32 2ct1A8 PRO 49 HA -0.17 0.10 0.36 -0.51 4.44 4.22 2ct1A8 PRO 49 HB2 -0.40 -0.01 0.08 -0.04 2.28 1.90 2ct1A8 PRO 49 HB3 -0.20 0.03 0.02 -0.04 2.02 1.83 2ct1A8 PRO 49 HG2 -0.99 0.01 -0.04 -0.04 2.03 0.97 2ct1A8 PRO 49 HG3 -0.26 0.06 0.02 -0.04 2.03 1.81 2ct1A8 PRO 49 HD2 -0.21 0.04 0.17 -0.04 3.68 3.65 2ct1A8 PRO 49 HD3 -0.12 0.16 0.11 -0.04 3.65 3.76 2ct1A8 HIS 50 H -0.15 -0.04 -0.96 -0.55 8.41 6.71 2ct1A8 HIS 50 HA -0.05 0.15 0.89 -0.75 4.63 4.86 2ct1A8 HIS 50 HB2 -0.17 -0.12 0.06 -0.04 3.26 2.99 2ct1A8 HIS 50 HB3 -0.12 0.02 -0.02 -0.04 3.20 3.04 2ct1A8 HIS 50 HD2 -0.65 0.01 -0.06 -0.04 6.97 6.23 2ct1A8 HIS 50 HE1 0.06 -0.00 -0.09 -0.04 7.75 7.67 2ct1A8 CYS 51 H 0.23 0.00 0.01 -0.55 8.50 8.20 2ct1A8 CYS 51 HA 0.12 0.21 0.74 -0.75 4.58 4.90 2ct1A8 CYS 51 HB2 0.15 -0.01 0.07 -0.04 2.97 3.13 2ct1A8 CYS 51 HB3 0.25 0.03 -0.02 -0.04 2.97 3.19 2ct1A8 ASP 52 H 0.10 0.15 0.06 -0.55 8.40 8.16 2ct1A8 ASP 52 HA 0.16 0.18 0.66 -0.75 4.63 4.88 2ct1A8 ASP 52 HB2 0.13 0.02 0.04 -0.04 2.71 2.87 2ct1A8 ASP 52 HB3 0.10 0.02 0.06 -0.04 2.70 2.83 2ct1A8 THR 53 H -0.01 0.32 0.08 -0.55 8.28 8.12 2ct1A8 THR 53 HA -0.12 0.15 0.80 -0.75 4.39 4.46 2ct1A8 THR 53 HB -0.42 -0.08 -0.04 -0.04 4.32 3.75 2ct1A8 THR 53 HG23 -0.36 0.01 -0.18 -0.04 1.22 0.65 2ct1A8 VAL 54 H -0.21 0.15 0.10 -0.55 8.24 7.73 2ct1A8 VAL 54 HA -0.50 0.41 0.61 -0.75 4.13 3.89 2ct1A8 VAL 54 HB -0.13 -0.03 0.15 -0.04 2.12 2.07 2ct1A8 VAL 54 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 2ct1A8 VAL 54 HG23 -0.24 0.02 0.00 -0.04 0.95 0.68 2ct1A8 ILE 55 H -0.07 0.42 -0.04 -0.55 8.25 8.00 2ct1A8 ILE 55 HA -0.12 0.15 0.84 -0.75 4.18 4.30 2ct1A8 ILE 55 HB -0.03 -0.03 0.01 -0.04 1.89 1.80 2ct1A8 ILE 55 HG12 -0.17 0.11 -0.35 -0.04 1.49 1.04 2ct1A8 ILE 55 HG13 -0.10 -0.02 -0.11 -0.04 1.21 0.94 2ct1A8 ILE 55 HG23 -0.18 -0.01 -0.13 -0.04 0.93 0.57 2ct1A8 ILE 55 HD13 -0.25 0.05 -0.27 -0.04 0.88 0.37 2ct1A8 ALA 56 H -0.07 0.19 -0.13 -0.55 8.40 7.85 2ct1A8 ALA 56 HA 0.03 0.05 0.36 -0.75 4.34 4.02 2ct1A8 ALA 56 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 2ct1A8 ARG 57 H -0.15 -0.00 -0.07 -0.55 8.46 7.69 2ct1A8 ARG 57 HA -0.29 0.23 0.76 -0.75 4.34 4.29 2ct1A8 ARG 57 HB2 -0.13 -0.03 0.09 -0.04 1.90 1.79 2ct1A8 ARG 57 HB3 -0.10 0.07 0.07 -0.04 1.80 1.80 2ct1A8 ARG 57 HG2 -0.14 -0.20 -0.09 -0.04 1.67 1.20 2ct1A8 ARG 57 HG3 -0.09 0.03 -0.02 -0.04 1.67 1.55 2ct1A8 ARG 57 HD2 -0.07 0.08 0.04 -0.04 3.22 3.22 2ct1A8 ARG 57 HD3 -0.09 -0.04 0.05 -0.04 3.22 3.10 2ct1A8 LYS 58 H -0.42 0.20 0.19 -0.55 8.42 7.83 2ct1A8 LYS 58 HA -0.61 0.16 0.39 -0.75 4.32 3.50 2ct1A8 LYS 58 HB2 -0.17 0.17 0.15 -0.04 1.87 1.97 2ct1A8 LYS 58 HB3 -0.13 -0.10 0.19 -0.04 1.79 1.71 2ct1A8 LYS 58 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 2ct1A8 LYS 58 HG3 -0.06 -0.05 -0.34 -0.04 1.46 0.96 2ct1A8 LYS 58 HD2 0.05 -0.04 0.04 -0.04 1.69 1.70 2ct1A8 LYS 58 HD3 0.19 0.09 0.05 -0.04 1.68 1.97 2ct1A8 LYS 58 HE2 0.06 0.06 0.01 -0.04 2.99 3.09 2ct1A8 LYS 58 HE3 0.05 0.02 0.01 -0.04 2.99 3.04 2ct1A8 SER 59 H -0.13 0.12 -0.04 -0.55 8.46 7.86 2ct1A8 SER 59 HA -0.05 0.08 0.33 -0.75 4.49 4.09 2ct1A8 SER 59 HB2 -0.07 -0.06 0.06 -0.04 3.95 3.83 2ct1A8 SER 59 HB3 -0.04 0.05 -0.04 -0.04 3.93 3.85 2ct1A8 ASP 60 H -0.11 0.08 -0.42 -0.55 8.40 7.40 2ct1A8 ASP 60 HA -0.04 -0.02 0.32 -0.75 4.63 4.14 2ct1A8 ASP 60 HB2 -0.07 -0.05 0.06 -0.04 2.71 2.60 2ct1A8 ASP 60 HB3 -0.13 0.31 0.01 -0.04 2.70 2.86 2ct1A8 LEU 61 H -0.12 0.53 -0.28 -0.55 8.37 7.96 2ct1A8 LEU 61 HA -0.02 -0.07 0.31 -0.75 4.35 3.82 2ct1A8 LEU 61 HB2 -0.08 0.01 0.16 -0.04 1.64 1.69 2ct1A8 LEU 61 HB3 -0.04 0.09 0.12 -0.04 1.64 1.77 2ct1A8 LEU 61 HG -0.01 -0.02 -0.21 -0.04 1.64 1.36 2ct1A8 LEU 61 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2ct1A8 LEU 61 HD23 0.03 0.00 -0.03 -0.04 0.89 0.86 2ct1A8 GLY 62 H -0.02 0.48 -0.21 -0.55 8.43 8.14 2ct1A8 GLY 62 HA2 0.01 0.03 0.45 -0.51 4.01 3.99 2ct1A8 GLY 62 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 2ct1A8 VAL 63 H 0.01 0.27 0.02 -0.55 8.24 7.98 2ct1A8 VAL 63 HA 0.01 0.02 0.37 -0.75 4.13 3.78 2ct1A8 VAL 63 HB 0.01 0.09 0.15 -0.04 2.12 2.33 2ct1A8 VAL 63 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.89 2ct1A8 VAL 63 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 2ct1A8 HIS 64 H 0.10 0.60 -0.33 -0.55 8.41 8.23 2ct1A8 HIS 64 HA -0.02 -0.00 0.48 -0.75 4.63 4.34 2ct1A8 HIS 64 HB2 -0.03 -0.04 0.00 -0.04 3.26 3.16 2ct1A8 HIS 64 HB3 -0.02 0.19 0.06 -0.04 3.20 3.38 2ct1A8 HIS 64 HD2 0.04 0.04 -0.13 -0.04 6.97 6.87 2ct1A8 HIS 64 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 2ct1A8 LEU 65 H 0.03 0.50 -0.06 -0.55 8.37 8.29 2ct1A8 LEU 65 HA -0.07 -0.06 0.42 -0.75 4.35 3.89 2ct1A8 LEU 65 HB2 -0.05 0.14 0.26 -0.04 1.64 1.95 2ct1A8 LEU 65 HB3 -0.28 -0.04 -0.05 -0.04 1.64 1.23 2ct1A8 LEU 65 HG -0.05 0.02 0.04 -0.04 1.64 1.60 2ct1A8 LEU 65 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.67 2ct1A8 LEU 65 HD23 -0.68 -0.03 -0.03 -0.04 0.89 0.12 2ct1A8 ARG 66 H 0.00 0.61 -0.12 -0.55 8.46 8.41 2ct1A8 ARG 66 HA 0.09 -0.20 0.44 -0.75 4.34 3.91 2ct1A8 ARG 66 HB2 0.02 0.01 0.04 -0.04 1.90 1.93 2ct1A8 ARG 66 HB3 0.03 -0.04 -0.03 -0.04 1.80 1.71 2ct1A8 ARG 66 HG2 0.09 0.14 -0.13 -0.04 1.67 1.73 2ct1A8 ARG 66 HG3 0.05 0.16 -0.03 -0.04 1.67 1.81 2ct1A8 ARG 66 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 2ct1A8 ARG 66 HD3 0.04 0.00 -0.02 -0.04 3.22 3.21 2ct1A8 LYS 67 H -0.04 0.36 -0.17 -0.55 8.42 8.02 2ct1A8 LYS 67 HA -0.03 0.03 0.49 -0.75 4.32 4.06 2ct1A8 LYS 67 HB2 -0.05 0.10 0.30 -0.04 1.87 2.19 2ct1A8 LYS 67 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 2ct1A8 LYS 67 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 2ct1A8 LYS 67 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2ct1A8 LYS 67 HD2 -0.00 -0.08 -0.01 -0.04 1.69 1.56 2ct1A8 LYS 67 HD3 0.01 0.07 -0.13 -0.04 1.68 1.59 2ct1A8 LYS 67 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2ct1A8 LYS 67 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 2ct1A8 GLN 68 H -0.24 0.23 0.14 -0.55 8.47 8.05 2ct1A8 GLN 68 HA -0.22 -0.02 0.40 -0.75 4.36 3.77 2ct1A8 GLN 68 HB2 -0.85 0.21 0.19 -0.04 2.15 1.66 2ct1A8 GLN 68 HB3 -0.72 -0.08 -0.02 -0.04 2.02 1.16 2ct1A8 GLN 68 HG2 -0.14 -0.03 0.08 -0.04 2.40 2.27 2ct1A8 GLN 68 HG3 -0.07 -0.07 0.03 -0.04 2.39 2.24 2ct1A8 GLN 68 HE21 0.05 -0.03 -0.00 -0.04 6.97 6.95 2ct1A8 GLN 68 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 2ct1A8 HIS 69 H -0.22 0.17 -0.22 -0.55 8.41 7.59 2ct1A8 HIS 69 HA -0.01 0.12 0.80 -0.75 4.63 4.79 2ct1A8 HIS 69 HB2 -0.11 0.18 0.07 -0.04 3.26 3.37 2ct1A8 HIS 69 HB3 0.12 -0.14 0.10 -0.04 3.20 3.23 2ct1A8 HIS 69 HD2 -0.28 0.03 -0.05 -0.04 6.97 6.62 2ct1A8 HIS 69 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.62 2ct1A8 SER 70 H 0.28 0.04 0.06 -0.55 8.46 8.30 2ct1A8 SER 70 HA 0.11 0.30 0.95 -0.75 4.49 5.09 2ct1A8 SER 70 HB2 0.05 0.01 0.03 -0.04 3.95 4.00 2ct1A8 SER 70 HB3 0.02 -0.06 0.25 -0.04 3.93 4.10 2ct1A8 TYR 71 H 0.24 0.35 -0.17 -0.55 8.29 8.16 2ct1A8 TYR 71 HA 0.01 0.19 0.87 -0.75 4.56 4.87 2ct1A8 TYR 71 HB2 0.04 -0.00 -0.21 -0.04 3.06 2.84 2ct1A8 TYR 71 HB3 0.03 -0.03 0.08 -0.04 2.98 3.02 2ct1A8 TYR 71 HD2 0.04 -0.07 -0.41 -0.04 7.15 6.67 2ct1A8 TYR 71 HE2 -0.04 -0.04 -0.06 -0.04 6.85 6.67 2ct1A8 SER 72 H 0.02 0.32 -0.10 -0.55 8.46 8.16 2ct1A8 SER 72 HA 0.04 0.07 0.55 -0.75 4.49 4.39 2ct1A8 SER 72 HB2 0.05 0.03 -0.30 -0.04 3.95 3.69 2ct1A8 SER 72 HB3 0.03 0.02 -0.11 -0.04 3.93 3.83 2ct1A8 GLY 73 H 0.01 0.14 0.14 -0.55 8.43 8.17 2ct1A8 GLY 73 HA2 -0.01 0.21 0.93 -0.51 4.01 4.64 2ct1A8 GLY 73 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 2ct1A8 PRO 74 HA -0.00 0.05 0.42 -0.51 4.44 4.40 2ct1A8 PRO 74 HB2 -0.00 0.15 0.04 -0.04 2.28 2.43 2ct1A8 PRO 74 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 2ct1A8 PRO 74 HG2 -0.00 0.04 0.01 -0.04 2.03 2.03 2ct1A8 PRO 74 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2ct1A8 PRO 74 HD2 -0.01 0.07 0.20 -0.04 3.68 3.91 2ct1A8 PRO 74 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 2ct1A8 SER 75 H -0.00 0.08 0.13 -0.55 8.46 8.12 2ct1A8 SER 75 HA 0.00 0.21 0.74 -0.75 4.49 4.69 2ct1A8 SER 75 HB2 0.00 -0.12 0.13 -0.04 3.95 3.92 2ct1A8 SER 75 HB3 0.00 0.07 0.05 -0.04 3.93 4.02 2ct1A8 SER 76 H 0.00 0.11 0.13 -0.55 8.46 8.15 2ct1A8 SER 76 HA -0.00 0.16 0.50 -0.75 4.49 4.39 2ct1A8 SER 76 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2ct1A8 SER 76 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.96 2ct1A8 GLY 77 H -0.00 0.01 -0.06 -0.55 8.43 7.83 2ct1A8 GLY 77 HA2 -0.00 0.03 0.15 -0.51 4.01 3.68 2ct1A8 GLY 77 HA3 -0.00 0.11 0.07 -0.51 4.01 3.68