============================================================================= 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 -18.573 1.362 -13.178 -99.200 -91.000 TYR 16 0.840 -2.891 -4.369 -1.928 -99.200 -91.000 TYR 19 0.840 -3.954 4.979 3.758 -99.200 -91.000 HIS 22 0.900 -12.518 7.443 0.113 -99.200 -91.000 PHE 25 1.000 -4.318 3.068 -6.786 -99.200 -91.000 HIS 34 0.900 -2.944 7.717 -6.024 -99.200 -91.000 HIS 39 0.900 -3.099 11.165 -1.543 -99.200 -91.000 PHE 46 1.000 7.080 10.132 3.776 -99.200 -91.000 HIS 47 0.900 3.467 1.588 5.938 -99.200 -91.000 HIS 50 0.900 10.462 -0.715 -4.424 -99.200 -91.000 HIS 64 0.900 13.757 0.364 2.434 -99.200 -91.000 HIS 69 0.900 13.526 -2.674 -1.925 -99.200 -91.000 TYR 71 0.840 14.290 2.770 -5.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct1A19 GLY 1 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.61 2ct1A19 GLY 1 HA3 -0.00 -0.09 0.14 -0.51 4.01 3.55 2ct1A19 SER 2 H -0.00 0.06 0.06 -0.55 8.46 8.04 2ct1A19 SER 2 HA -0.00 0.08 0.34 -0.75 4.49 4.15 2ct1A19 SER 2 HB2 -0.00 -0.16 0.14 -0.04 3.95 3.88 2ct1A19 SER 2 HB3 -0.00 0.09 0.03 -0.04 3.93 4.01 2ct1A19 SER 3 H -0.00 -0.01 -0.12 -0.55 8.46 7.79 2ct1A19 SER 3 HA -0.00 -0.04 0.23 -0.75 4.49 3.93 2ct1A19 SER 3 HB2 -0.00 0.15 -0.36 -0.04 3.95 3.69 2ct1A19 SER 3 HB3 -0.00 0.15 0.33 -0.04 3.93 4.37 2ct1A19 GLY 4 H -0.00 -0.00 -0.19 -0.55 8.43 7.69 2ct1A19 GLY 4 HA2 -0.00 0.04 0.42 -0.51 4.01 3.95 2ct1A19 GLY 4 HA3 -0.00 0.12 0.24 -0.51 4.01 3.85 2ct1A19 SER 5 H -0.01 0.17 0.06 -0.55 8.46 8.13 2ct1A19 SER 5 HA -0.01 0.10 0.70 -0.75 4.49 4.52 2ct1A19 SER 5 HB2 -0.01 0.07 -0.05 -0.04 3.95 3.92 2ct1A19 SER 5 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 2ct1A19 SER 6 H -0.01 0.20 0.18 -0.55 8.46 8.29 2ct1A19 SER 6 HA -0.01 0.12 0.88 -0.75 4.49 4.73 2ct1A19 SER 6 HB2 -0.00 0.05 -0.03 -0.04 3.95 3.93 2ct1A19 SER 6 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 2ct1A19 GLY 7 H -0.01 0.12 0.03 -0.55 8.43 8.02 2ct1A19 GLY 7 HA2 -0.02 0.03 0.31 -0.51 4.01 3.83 2ct1A19 GLY 7 HA3 -0.03 0.14 0.51 -0.51 4.01 4.12 2ct1A19 ARG 8 H -0.00 0.01 0.16 -0.55 8.46 8.08 2ct1A19 ARG 8 HA -0.01 0.27 0.95 -0.75 4.34 4.80 2ct1A19 ARG 8 HB2 -0.00 -0.03 0.01 -0.04 1.90 1.84 2ct1A19 ARG 8 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 2ct1A19 ARG 8 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2ct1A19 ARG 8 HG3 -0.00 0.04 0.04 -0.04 1.67 1.71 2ct1A19 ARG 8 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2ct1A19 ARG 8 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2ct1A19 THR 9 H 0.01 -0.04 0.15 -0.55 8.28 7.85 2ct1A19 THR 9 HA 0.04 0.09 0.55 -0.75 4.39 4.31 2ct1A19 THR 9 HB 0.02 0.00 0.11 -0.04 4.32 4.41 2ct1A19 THR 9 HG23 0.02 -0.01 0.12 -0.04 1.22 1.31 2ct1A19 HIS 10 H 0.10 0.21 0.13 -0.55 8.41 8.30 2ct1A19 HIS 10 HA -0.01 0.17 0.91 -0.75 4.63 4.94 2ct1A19 HIS 10 HB2 -0.01 0.07 -0.13 -0.04 3.26 3.15 2ct1A19 HIS 10 HB3 -0.01 -0.01 0.19 -0.04 3.20 3.33 2ct1A19 HIS 10 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.90 2ct1A19 HIS 10 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 2ct1A19 SER 11 H 0.05 0.30 0.03 -0.55 8.46 8.29 2ct1A19 SER 11 HA -0.13 0.14 0.70 -0.75 4.49 4.45 2ct1A19 SER 11 HB2 -0.01 -0.05 -0.11 -0.04 3.95 3.74 2ct1A19 SER 11 HB3 -0.03 0.00 -0.08 -0.04 3.93 3.78 2ct1A19 GLY 12 H -0.08 0.26 0.13 -0.55 8.43 8.19 2ct1A19 GLY 12 HA2 -0.02 0.10 0.67 -0.51 4.01 4.25 2ct1A19 GLY 12 HA3 -0.04 0.05 0.23 -0.51 4.01 3.74 2ct1A19 GLU 13 H -0.01 0.19 0.12 -0.55 8.60 8.36 2ct1A19 GLU 13 HA -0.02 0.18 0.94 -0.75 4.29 4.64 2ct1A19 GLU 13 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 2ct1A19 GLU 13 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.92 2ct1A19 GLU 13 HG2 0.00 -0.04 0.14 -0.04 2.34 2.40 2ct1A19 GLU 13 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 2ct1A19 LYS 14 H -0.01 0.24 0.02 -0.55 8.42 8.12 2ct1A19 LYS 14 HA 0.05 0.15 0.65 -0.75 4.32 4.42 2ct1A19 LYS 14 HB2 -0.00 0.02 0.00 -0.04 1.87 1.85 2ct1A19 LYS 14 HB3 0.07 0.10 -0.39 -0.04 1.79 1.53 2ct1A19 LYS 14 HG2 0.03 -0.04 -0.21 -0.04 1.46 1.20 2ct1A19 LYS 14 HG3 -0.01 -0.08 -1.00 -0.04 1.46 0.33 2ct1A19 LYS 14 HD2 -0.08 0.04 -0.25 -0.04 1.69 1.36 2ct1A19 LYS 14 HD3 -0.11 -0.13 -0.62 -0.04 1.68 0.78 2ct1A19 LYS 14 HE2 -0.15 0.12 -0.19 -0.04 2.99 2.73 2ct1A19 LYS 14 HE3 -0.03 -0.16 -0.10 -0.04 2.99 2.66 2ct1A19 PRO 15 HA -0.10 0.07 0.40 -0.51 4.44 4.31 2ct1A19 PRO 15 HB2 -0.33 0.01 0.08 -0.04 2.28 1.99 2ct1A19 PRO 15 HB3 -0.09 0.00 0.11 -0.04 2.02 2.00 2ct1A19 PRO 15 HG2 0.17 0.04 -0.05 -0.04 2.03 2.14 2ct1A19 PRO 15 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 2ct1A19 PRO 15 HD2 0.12 0.14 0.28 -0.04 3.68 4.18 2ct1A19 PRO 15 HD3 0.03 0.08 0.06 -0.04 3.65 3.78 2ct1A19 TYR 16 H 0.13 0.16 -0.74 -0.55 8.29 7.29 2ct1A19 TYR 16 HA 0.05 0.17 0.83 -0.75 4.56 4.86 2ct1A19 TYR 16 HB2 0.11 0.24 -0.13 -0.04 3.06 3.24 2ct1A19 TYR 16 HB3 0.09 -0.08 -0.05 -0.04 2.98 2.90 2ct1A19 TYR 16 HD2 0.04 0.02 -0.22 -0.04 7.15 6.95 2ct1A19 TYR 16 HE2 0.03 0.00 -0.06 -0.04 6.85 6.78 2ct1A19 GLU 17 H 0.23 0.24 0.08 -0.55 8.60 8.60 2ct1A19 GLU 17 HA 0.19 0.16 0.45 -0.75 4.29 4.33 2ct1A19 GLU 17 HB2 0.05 0.15 -0.24 -0.04 2.09 2.01 2ct1A19 GLU 17 HB3 0.06 -0.01 -0.21 -0.04 1.99 1.79 2ct1A19 GLU 17 HG2 0.03 0.02 -0.53 -0.04 2.34 1.81 2ct1A19 GLU 17 HG3 0.00 0.01 -0.52 -0.04 2.34 1.79 2ct1A19 CYS 18 H 0.18 0.66 0.00 -0.55 8.50 8.79 2ct1A19 CYS 18 HA -0.17 0.12 0.53 -0.75 4.58 4.30 2ct1A19 CYS 18 HB2 0.30 0.20 0.14 -0.04 2.97 3.57 2ct1A19 CYS 18 HB3 0.13 -0.36 0.23 -0.04 2.97 2.94 2ct1A19 TYR 19 H -0.77 0.24 0.20 -0.55 8.29 7.42 2ct1A19 TYR 19 HA -0.20 0.16 0.48 -0.75 4.56 4.24 2ct1A19 TYR 19 HB2 -0.11 0.04 0.20 -0.04 3.06 3.15 2ct1A19 TYR 19 HB3 -0.08 0.05 0.10 -0.04 2.98 3.01 2ct1A19 TYR 19 HD2 -0.08 0.05 -0.09 -0.04 7.15 6.99 2ct1A19 TYR 19 HE2 -0.10 0.04 0.01 -0.04 6.85 6.75 2ct1A19 ILE 20 H -0.19 -0.18 -0.79 -0.55 8.25 6.54 2ct1A19 ILE 20 HA -0.11 0.29 0.93 -0.75 4.18 4.54 2ct1A19 ILE 20 HB -0.52 -0.13 0.07 -0.04 1.89 1.27 2ct1A19 ILE 20 HG12 -0.15 0.12 -0.03 -0.04 1.49 1.39 2ct1A19 ILE 20 HG13 -0.32 -0.19 -0.19 -0.04 1.21 0.47 2ct1A19 ILE 20 HG23 -0.86 0.03 -0.06 -0.04 0.93 -0.01 2ct1A19 ILE 20 HD13 -0.30 0.02 0.06 -0.04 0.88 0.61 2ct1A19 CYS 21 H 0.05 -0.09 0.06 -0.55 8.50 7.97 2ct1A19 CYS 21 HA 0.20 0.30 0.87 -0.75 4.58 5.20 2ct1A19 CYS 21 HB2 0.19 0.06 0.11 -0.04 2.97 3.30 2ct1A19 CYS 21 HB3 0.32 0.05 -0.04 -0.04 2.97 3.25 2ct1A19 HIS 22 H -0.07 0.08 -0.02 -0.55 8.41 7.85 2ct1A19 HIS 22 HA 0.02 0.18 0.27 -0.75 4.63 4.36 2ct1A19 HIS 22 HB2 0.01 0.25 0.13 -0.04 3.26 3.61 2ct1A19 HIS 22 HB3 0.00 -0.04 0.15 -0.04 3.20 3.27 2ct1A19 HIS 22 HD2 0.03 -0.01 -0.55 -0.04 6.97 6.39 2ct1A19 HIS 22 HE1 0.02 -0.01 -0.07 -0.04 7.75 7.64 2ct1A19 ALA 23 H 0.07 -0.08 -0.14 -0.55 8.40 7.70 2ct1A19 ALA 23 HA -0.17 0.17 0.62 -0.75 4.34 4.21 2ct1A19 ALA 23 HB3 -0.26 0.01 0.05 -0.04 1.41 1.17 2ct1A19 ARG 24 H -0.23 0.23 0.21 -0.55 8.46 8.12 2ct1A19 ARG 24 HA -0.08 0.09 0.55 -0.75 4.34 4.15 2ct1A19 ARG 24 HB2 -0.17 -0.05 0.04 -0.04 1.90 1.68 2ct1A19 ARG 24 HB3 -0.08 0.04 0.06 -0.04 1.80 1.78 2ct1A19 ARG 24 HG2 -0.06 0.06 0.08 -0.04 1.67 1.70 2ct1A19 ARG 24 HG3 -0.07 -0.01 0.04 -0.04 1.67 1.60 2ct1A19 ARG 24 HD2 -0.02 0.07 0.03 -0.04 3.22 3.25 2ct1A19 ARG 24 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 2ct1A19 PHE 25 H 0.09 0.84 0.19 -0.55 8.34 8.90 2ct1A19 PHE 25 HA -0.00 0.08 0.67 -0.75 4.62 4.61 2ct1A19 PHE 25 HB2 0.03 -0.04 -0.10 -0.04 3.15 2.99 2ct1A19 PHE 25 HB3 -0.02 -0.07 0.03 -0.04 3.06 2.96 2ct1A19 PHE 25 HD2 -0.06 -0.13 -0.12 -0.04 7.28 6.94 2ct1A19 PHE 25 HE2 -0.23 -0.09 -0.01 -0.04 7.38 7.01 2ct1A19 PHE 25 HZ -1.09 -0.04 -0.03 -0.04 7.32 6.12 2ct1A19 THR 26 H 0.13 0.19 0.14 -0.55 8.28 8.19 2ct1A19 THR 26 HA 0.12 0.07 0.64 -0.75 4.39 4.46 2ct1A19 THR 26 HB 0.05 0.11 0.20 -0.04 4.32 4.65 2ct1A19 THR 26 HG23 0.07 -0.04 0.04 -0.04 1.22 1.25 2ct1A19 GLN 27 H 0.16 0.03 -0.26 -0.55 8.47 7.85 2ct1A19 GLN 27 HA 0.08 0.28 0.89 -0.75 4.36 4.86 2ct1A19 GLN 27 HB2 0.01 -0.07 0.00 -0.04 2.15 2.06 2ct1A19 GLN 27 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.96 2ct1A19 GLN 27 HG2 0.05 0.16 -0.10 -0.04 2.40 2.47 2ct1A19 GLN 27 HG3 0.06 -0.05 -0.23 -0.04 2.39 2.13 2ct1A19 GLN 27 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 2ct1A19 GLN 27 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2ct1A19 SER 28 H -0.23 0.21 0.14 -0.55 8.46 8.03 2ct1A19 SER 28 HA -0.91 0.14 0.57 -0.75 4.49 3.54 2ct1A19 SER 28 HB2 -0.53 0.08 0.00 -0.04 3.95 3.46 2ct1A19 SER 28 HB3 -1.20 0.06 0.06 -0.04 3.93 2.80 2ct1A19 GLY 29 H -0.15 0.09 0.09 -0.55 8.43 7.92 2ct1A19 GLY 29 HA2 -0.11 0.36 0.44 -0.51 4.01 4.19 2ct1A19 GLY 29 HA3 -0.07 0.07 0.32 -0.51 4.01 3.83 2ct1A19 THR 30 H -0.12 0.00 -0.43 -0.55 8.28 7.18 2ct1A19 THR 30 HA -0.11 0.11 0.36 -0.75 4.39 4.00 2ct1A19 THR 30 HB -0.05 -0.02 -0.03 -0.04 4.32 4.18 2ct1A19 THR 30 HG23 0.06 0.02 -0.06 -0.04 1.22 1.20 2ct1A19 MET 31 H -0.37 0.21 -0.34 -0.55 8.47 7.43 2ct1A19 MET 31 HA -1.61 0.05 0.39 -0.75 4.52 2.60 2ct1A19 MET 31 HB2 -0.33 0.04 0.02 -0.04 2.15 1.85 2ct1A19 MET 31 HB3 -0.31 0.08 0.16 -0.04 2.03 1.92 2ct1A19 MET 31 HG2 -0.22 -0.02 -0.33 -0.04 2.63 2.02 2ct1A19 MET 31 HG3 -0.05 0.00 -0.15 -0.04 2.56 2.32 2ct1A19 MET 31 HE3 -0.02 0.02 -0.04 -0.04 2.10 2.01 2ct1A19 LYS 32 H -0.26 0.78 0.02 -0.55 8.42 8.40 2ct1A19 LYS 32 HA -0.13 -0.01 0.31 -0.75 4.32 3.73 2ct1A19 LYS 32 HB2 -0.14 0.07 0.11 -0.04 1.87 1.88 2ct1A19 LYS 32 HB3 -0.08 0.06 -0.11 -0.04 1.79 1.62 2ct1A19 LYS 32 HG2 -0.09 -0.09 -0.03 -0.04 1.46 1.21 2ct1A19 LYS 32 HG3 -0.19 0.11 -0.05 -0.04 1.46 1.29 2ct1A19 LYS 32 HD2 -0.08 0.09 -0.17 -0.04 1.69 1.49 2ct1A19 LYS 32 HD3 -0.02 0.21 -0.20 -0.04 1.68 1.64 2ct1A19 LYS 32 HE2 0.05 0.06 -0.19 -0.04 2.99 2.87 2ct1A19 LYS 32 HE3 -0.00 -0.09 -0.10 -0.04 2.99 2.76 2ct1A19 MET 33 H -0.16 0.48 -0.38 -0.55 8.47 7.86 2ct1A19 MET 33 HA -0.07 0.04 0.40 -0.75 4.52 4.14 2ct1A19 MET 33 HB2 -0.09 0.18 0.15 -0.04 2.15 2.34 2ct1A19 MET 33 HB3 -0.05 -0.04 -0.05 -0.04 2.03 1.85 2ct1A19 MET 33 HG2 -0.03 -0.04 0.01 -0.04 2.63 2.53 2ct1A19 MET 33 HG3 -0.08 -0.00 0.03 -0.04 2.56 2.47 2ct1A19 MET 33 HE3 -0.00 -0.01 -0.08 -0.04 2.10 1.97 2ct1A19 HIS 34 H -0.15 0.47 -0.19 -0.55 8.41 7.99 2ct1A19 HIS 34 HA -0.10 0.01 0.43 -0.75 4.63 4.21 2ct1A19 HIS 34 HB2 -0.21 0.02 0.13 -0.04 3.26 3.17 2ct1A19 HIS 34 HB3 -0.52 0.15 0.25 -0.04 3.20 3.05 2ct1A19 HIS 34 HD2 0.06 -0.03 -0.19 -0.04 6.97 6.77 2ct1A19 HIS 34 HE1 0.08 0.03 -0.01 -0.04 7.75 7.81 2ct1A19 ILE 35 H -0.08 0.60 -0.26 -0.55 8.25 7.97 2ct1A19 ILE 35 HA 0.06 -0.02 0.47 -0.75 4.18 3.94 2ct1A19 ILE 35 HB -0.08 0.21 0.07 -0.04 1.89 2.05 2ct1A19 ILE 35 HG12 -0.04 -0.16 0.01 -0.04 1.49 1.25 2ct1A19 ILE 35 HG13 -0.10 0.30 -0.04 -0.04 1.21 1.33 2ct1A19 ILE 35 HG23 -0.09 -0.00 -0.02 -0.04 0.93 0.77 2ct1A19 ILE 35 HD13 -0.39 -0.03 -0.05 -0.04 0.88 0.36 2ct1A19 LEU 36 H -0.07 0.40 -0.25 -0.55 8.37 7.91 2ct1A19 LEU 36 HA -0.01 0.18 0.44 -0.75 4.35 4.21 2ct1A19 LEU 36 HB2 0.12 -0.06 0.06 -0.04 1.64 1.71 2ct1A19 LEU 36 HB3 0.02 0.08 0.03 -0.04 1.64 1.73 2ct1A19 LEU 36 HG -0.03 0.29 0.04 -0.04 1.64 1.90 2ct1A19 LEU 36 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.73 2ct1A19 LEU 36 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 2ct1A19 GLN 37 H -0.12 0.20 -0.37 -0.55 8.47 7.63 2ct1A19 GLN 37 HA -0.05 0.12 0.76 -0.75 4.36 4.44 2ct1A19 GLN 37 HB2 -0.11 0.02 0.12 -0.04 2.15 2.15 2ct1A19 GLN 37 HB3 -0.07 -0.06 -0.02 -0.04 2.02 1.83 2ct1A19 GLN 37 HG2 -0.02 -0.02 -0.05 -0.04 2.40 2.26 2ct1A19 GLN 37 HG3 -0.04 0.11 -0.06 -0.04 2.39 2.36 2ct1A19 GLN 37 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 2ct1A19 GLN 37 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 2ct1A19 LYS 38 H -0.35 0.51 0.03 -0.55 8.42 8.05 2ct1A19 LYS 38 HA -0.25 0.16 0.83 -0.75 4.32 4.31 2ct1A19 LYS 38 HB2 -1.08 0.10 0.15 -0.04 1.87 1.00 2ct1A19 LYS 38 HB3 -0.61 -0.05 0.06 -0.04 1.79 1.16 2ct1A19 LYS 38 HG2 -0.42 -0.03 0.01 -0.04 1.46 0.98 2ct1A19 LYS 38 HG3 -0.56 -0.05 0.03 -0.04 1.46 0.84 2ct1A19 LYS 38 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.54 2ct1A19 LYS 38 HD3 -0.17 0.05 0.03 -0.04 1.68 1.54 2ct1A19 LYS 38 HE2 -0.07 0.03 -0.13 -0.04 2.99 2.78 2ct1A19 LYS 38 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2ct1A19 HIS 39 H -0.29 0.22 -0.12 -0.55 8.41 7.67 2ct1A19 HIS 39 HA -0.05 0.09 0.89 -0.75 4.63 4.80 2ct1A19 HIS 39 HB2 -0.10 0.22 0.23 -0.04 3.26 3.57 2ct1A19 HIS 39 HB3 -0.06 0.06 0.17 -0.04 3.20 3.34 2ct1A19 HIS 39 HD2 -0.03 0.04 -0.05 -0.04 6.97 6.89 2ct1A19 HIS 39 HE1 0.14 -0.13 -0.05 -0.04 7.75 7.66 2ct1A19 THR 40 H -0.03 0.19 -0.60 -0.55 8.28 7.29 2ct1A19 THR 40 HA 0.07 0.10 0.36 -0.75 4.39 4.16 2ct1A19 THR 40 HB 0.05 0.41 0.05 -0.04 4.32 4.79 2ct1A19 THR 40 HG23 0.02 -0.05 -0.06 -0.04 1.22 1.10 2ct1A19 GLU 41 H 0.05 0.03 -0.22 -0.55 8.60 7.91 2ct1A19 GLU 41 HA 0.10 0.20 0.75 -0.75 4.29 4.58 2ct1A19 GLU 41 HB2 0.05 0.01 0.06 -0.04 2.09 2.17 2ct1A19 GLU 41 HB3 0.05 -0.02 0.03 -0.04 1.99 2.01 2ct1A19 GLU 41 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 2ct1A19 GLU 41 HG3 0.04 0.06 -0.22 -0.04 2.34 2.18 2ct1A19 ASN 42 H 0.05 -0.06 -0.26 -0.55 8.53 7.71 2ct1A19 ASN 42 HA 0.01 0.08 0.48 -0.75 4.76 4.58 2ct1A19 ASN 42 HB2 0.13 -0.05 0.18 -0.04 2.88 3.09 2ct1A19 ASN 42 HB3 -0.01 0.01 0.23 -0.04 2.79 2.98 2ct1A19 ASN 42 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2ct1A19 ASN 42 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 2ct1A19 VAL 43 H -0.04 0.72 -0.44 -0.55 8.24 7.93 2ct1A19 VAL 43 HA -0.07 -0.06 0.43 -0.75 4.13 3.67 2ct1A19 VAL 43 HB -0.10 0.15 -0.09 -0.04 2.12 2.03 2ct1A19 VAL 43 HG13 -0.47 -0.00 -0.32 -0.04 0.97 0.14 2ct1A19 VAL 43 HG23 -0.21 -0.09 -0.09 -0.04 0.95 0.52 2ct1A19 ALA 44 H -0.08 0.05 0.11 -0.55 8.40 7.93 2ct1A19 ALA 44 HA 0.00 0.19 0.78 -0.75 4.34 4.56 2ct1A19 ALA 44 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2ct1A19 LYS 45 H -0.02 -0.00 0.14 -0.55 8.42 7.98 2ct1A19 LYS 45 HA 0.11 0.21 0.62 -0.75 4.32 4.51 2ct1A19 LYS 45 HB2 0.10 -0.03 0.11 -0.04 1.87 2.01 2ct1A19 LYS 45 HB3 0.12 -0.02 -0.08 -0.04 1.79 1.76 2ct1A19 LYS 45 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 2ct1A19 LYS 45 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 2ct1A19 LYS 45 HD2 0.04 -0.01 0.01 -0.04 1.69 1.70 2ct1A19 LYS 45 HD3 0.10 -0.01 -0.03 -0.04 1.68 1.70 2ct1A19 LYS 45 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2ct1A19 LYS 45 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2ct1A19 PHE 46 H 0.29 0.49 0.20 -0.55 8.34 8.77 2ct1A19 PHE 46 HA 0.07 0.16 0.75 -0.75 4.62 4.84 2ct1A19 PHE 46 HB2 -0.02 0.15 0.03 -0.04 3.15 3.28 2ct1A19 PHE 46 HB3 -0.01 -0.05 -0.13 -0.04 3.06 2.84 2ct1A19 PHE 46 HD2 0.00 0.19 -0.03 -0.04 7.28 7.41 2ct1A19 PHE 46 HE2 0.01 0.05 0.12 -0.04 7.38 7.52 2ct1A19 PHE 46 HZ 0.01 0.08 0.13 -0.04 7.32 7.50 2ct1A19 HIS 47 H 0.21 0.23 0.04 -0.55 8.41 8.34 2ct1A19 HIS 47 HA 0.01 0.22 0.66 -0.75 4.63 4.77 2ct1A19 HIS 47 HB2 0.01 -0.01 0.06 -0.04 3.26 3.28 2ct1A19 HIS 47 HB3 0.01 0.10 -0.08 -0.04 3.20 3.18 2ct1A19 HIS 47 HD2 0.00 0.03 -0.30 -0.04 6.97 6.66 2ct1A19 HIS 47 HE1 0.01 0.00 -0.10 -0.04 7.75 7.62 2ct1A19 CYS 48 H -0.04 0.43 0.28 -0.55 8.50 8.63 2ct1A19 CYS 48 HA -0.02 0.06 0.35 -0.75 4.58 4.21 2ct1A19 CYS 48 HB2 -0.03 0.05 0.08 -0.04 2.97 3.03 2ct1A19 CYS 48 HB3 0.07 0.16 0.10 -0.04 2.97 3.25 2ct1A19 PRO 49 HA -0.12 0.06 0.33 -0.51 4.44 4.20 2ct1A19 PRO 49 HB2 -0.27 0.01 -0.03 -0.04 2.28 1.95 2ct1A19 PRO 49 HB3 -0.15 0.03 -0.01 -0.04 2.02 1.84 2ct1A19 PRO 49 HG2 -1.10 -0.00 0.01 -0.04 2.03 0.90 2ct1A19 PRO 49 HG3 -0.24 0.06 0.01 -0.04 2.03 1.82 2ct1A19 PRO 49 HD2 -0.24 0.02 0.17 -0.04 3.68 3.59 2ct1A19 PRO 49 HD3 -0.11 0.23 0.12 -0.04 3.65 3.85 2ct1A19 HIS 50 H -0.37 0.01 -0.30 -0.55 8.41 7.22 2ct1A19 HIS 50 HA -0.05 0.12 0.70 -0.75 4.63 4.65 2ct1A19 HIS 50 HB2 -0.31 -0.11 0.08 -0.04 3.26 2.89 2ct1A19 HIS 50 HB3 -0.23 0.03 0.00 -0.04 3.20 2.96 2ct1A19 HIS 50 HD2 -0.65 0.00 -0.02 -0.04 6.97 6.26 2ct1A19 HIS 50 HE1 0.14 0.02 -0.06 -0.04 7.75 7.81 2ct1A19 CYS 51 H 0.25 -0.01 -0.03 -0.55 8.50 8.17 2ct1A19 CYS 51 HA 0.13 0.23 0.76 -0.75 4.58 4.94 2ct1A19 CYS 51 HB2 0.14 -0.02 0.06 -0.04 2.97 3.11 2ct1A19 CYS 51 HB3 0.28 0.03 -0.04 -0.04 2.97 3.19 2ct1A19 ASP 52 H 0.09 0.15 0.04 -0.55 8.40 8.13 2ct1A19 ASP 52 HA 0.09 0.22 0.73 -0.75 4.63 4.91 2ct1A19 ASP 52 HB2 0.07 -0.02 0.18 -0.04 2.71 2.90 2ct1A19 ASP 52 HB3 0.07 0.01 0.10 -0.04 2.70 2.84 2ct1A19 THR 53 H -0.03 0.33 0.02 -0.55 8.28 8.05 2ct1A19 THR 53 HA -0.11 0.17 0.88 -0.75 4.39 4.58 2ct1A19 THR 53 HB -0.23 -0.06 -0.05 -0.04 4.32 3.94 2ct1A19 THR 53 HG23 -0.26 -0.00 -0.09 -0.04 1.22 0.83 2ct1A19 VAL 54 H -0.17 0.14 0.12 -0.55 8.24 7.78 2ct1A19 VAL 54 HA -0.31 0.13 0.54 -0.75 4.13 3.73 2ct1A19 VAL 54 HB -0.11 -0.01 0.07 -0.04 2.12 2.04 2ct1A19 VAL 54 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.68 2ct1A19 VAL 54 HG23 -0.24 0.01 -0.08 -0.04 0.95 0.61 2ct1A19 ILE 55 H -0.02 0.31 0.17 -0.55 8.25 8.16 2ct1A19 ILE 55 HA -0.07 0.09 0.91 -0.75 4.18 4.37 2ct1A19 ILE 55 HB 0.07 0.09 0.07 -0.04 1.89 2.08 2ct1A19 ILE 55 HG12 -0.15 0.05 -0.49 -0.04 1.49 0.85 2ct1A19 ILE 55 HG13 -0.08 -0.06 -0.13 -0.04 1.21 0.90 2ct1A19 ILE 55 HG23 -0.09 -0.04 -0.18 -0.04 0.93 0.59 2ct1A19 ILE 55 HD13 -0.27 -0.01 -0.09 -0.04 0.88 0.46 2ct1A19 ALA 56 H -0.03 0.14 0.09 -0.55 8.40 8.05 2ct1A19 ALA 56 HA 0.04 0.06 0.36 -0.75 4.34 4.05 2ct1A19 ALA 56 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 2ct1A19 ARG 57 H -0.16 -0.01 0.02 -0.55 8.46 7.76 2ct1A19 ARG 57 HA -0.81 0.43 0.84 -0.75 4.34 4.04 2ct1A19 ARG 57 HB2 -0.27 -0.06 0.20 -0.04 1.90 1.72 2ct1A19 ARG 57 HB3 -0.08 0.15 -0.06 -0.04 1.80 1.77 2ct1A19 ARG 57 HG2 -0.11 0.02 -0.02 -0.04 1.67 1.52 2ct1A19 ARG 57 HG3 -0.20 -0.35 -0.22 -0.04 1.67 0.85 2ct1A19 ARG 57 HD2 -0.05 0.11 0.01 -0.04 3.22 3.24 2ct1A19 ARG 57 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.12 2ct1A19 LYS 58 H -0.93 0.27 0.14 -0.55 8.42 7.35 2ct1A19 LYS 58 HA -0.53 0.14 0.39 -0.75 4.32 3.57 2ct1A19 LYS 58 HB2 -0.22 0.14 0.19 -0.04 1.87 1.93 2ct1A19 LYS 58 HB3 -0.15 -0.12 0.17 -0.04 1.79 1.65 2ct1A19 LYS 58 HG2 -0.00 0.04 0.02 -0.04 1.46 1.47 2ct1A19 LYS 58 HG3 -0.06 -0.06 -0.05 -0.04 1.46 1.26 2ct1A19 LYS 58 HD2 0.08 -0.05 0.03 -0.04 1.69 1.71 2ct1A19 LYS 58 HD3 0.28 0.10 0.06 -0.04 1.68 2.08 2ct1A19 LYS 58 HE2 0.05 -0.09 -0.01 -0.04 2.99 2.89 2ct1A19 LYS 58 HE3 0.13 0.07 0.03 -0.04 2.99 3.17 2ct1A19 SER 59 H -0.17 0.16 0.02 -0.55 8.46 7.92 2ct1A19 SER 59 HA -0.07 0.08 0.33 -0.75 4.49 4.07 2ct1A19 SER 59 HB2 -0.09 -0.06 0.05 -0.04 3.95 3.82 2ct1A19 SER 59 HB3 -0.05 0.06 -0.04 -0.04 3.93 3.86 2ct1A19 ASP 60 H -0.16 -0.01 -0.63 -0.55 8.40 7.05 2ct1A19 ASP 60 HA -0.06 0.05 0.39 -0.75 4.63 4.25 2ct1A19 ASP 60 HB2 -0.14 -0.08 0.09 -0.04 2.71 2.54 2ct1A19 ASP 60 HB3 -0.07 0.01 -0.01 -0.04 2.70 2.58 2ct1A19 LEU 61 H -0.18 0.55 -0.04 -0.55 8.37 8.16 2ct1A19 LEU 61 HA -0.03 -0.03 0.33 -0.75 4.35 3.86 2ct1A19 LEU 61 HB2 -0.11 0.05 0.11 -0.04 1.64 1.65 2ct1A19 LEU 61 HB3 -0.09 0.07 0.20 -0.04 1.64 1.78 2ct1A19 LEU 61 HG -0.05 -0.08 -0.25 -0.04 1.64 1.22 2ct1A19 LEU 61 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 2ct1A19 LEU 61 HD23 0.01 0.00 -0.06 -0.04 0.89 0.79 2ct1A19 GLY 62 H -0.06 0.34 -0.14 -0.55 8.43 8.02 2ct1A19 GLY 62 HA2 -0.08 0.01 0.31 -0.51 4.01 3.74 2ct1A19 GLY 62 HA3 -0.02 0.10 0.29 -0.51 4.01 3.87 2ct1A19 VAL 63 H -0.02 0.31 -0.19 -0.55 8.24 7.79 2ct1A19 VAL 63 HA -0.00 -0.01 0.37 -0.75 4.13 3.74 2ct1A19 VAL 63 HB 0.00 0.19 0.17 -0.04 2.12 2.44 2ct1A19 VAL 63 HG13 0.00 -0.03 -0.01 -0.04 0.97 0.90 2ct1A19 VAL 63 HG23 -0.01 0.02 0.09 -0.04 0.95 1.01 2ct1A19 HIS 64 H 0.07 0.55 -0.17 -0.55 8.41 8.30 2ct1A19 HIS 64 HA -0.03 -0.04 0.58 -0.75 4.63 4.39 2ct1A19 HIS 64 HB2 -0.03 -0.03 0.10 -0.04 3.26 3.26 2ct1A19 HIS 64 HB3 -0.04 0.20 0.18 -0.04 3.20 3.50 2ct1A19 HIS 64 HD2 -0.03 0.01 0.04 -0.04 6.97 6.95 2ct1A19 HIS 64 HE1 0.21 -0.09 -0.09 -0.04 7.75 7.73 2ct1A19 LEU 65 H -0.06 0.62 0.01 -0.55 8.37 8.40 2ct1A19 LEU 65 HA -0.18 -0.06 0.34 -0.75 4.35 3.69 2ct1A19 LEU 65 HB2 -0.44 0.08 0.05 -0.04 1.64 1.29 2ct1A19 LEU 65 HB3 -2.04 -0.02 -0.07 -0.04 1.64 -0.53 2ct1A19 LEU 65 HG -0.12 0.01 -0.11 -0.04 1.64 1.38 2ct1A19 LEU 65 HD13 -0.25 -0.00 -0.09 -0.04 0.93 0.54 2ct1A19 LEU 65 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.63 2ct1A19 ARG 66 H -0.08 0.48 -0.44 -0.55 8.46 7.87 2ct1A19 ARG 66 HA 0.10 -0.13 0.60 -0.75 4.34 4.16 2ct1A19 ARG 66 HB2 0.01 0.05 0.03 -0.04 1.90 1.95 2ct1A19 ARG 66 HB3 0.04 -0.09 -0.07 -0.04 1.80 1.63 2ct1A19 ARG 66 HG2 0.15 0.10 -0.13 -0.04 1.67 1.75 2ct1A19 ARG 66 HG3 0.06 0.02 -0.14 -0.04 1.67 1.57 2ct1A19 ARG 66 HD2 0.04 -0.06 -0.07 -0.04 3.22 3.09 2ct1A19 ARG 66 HD3 0.07 0.04 -0.04 -0.04 3.22 3.24 2ct1A19 LYS 67 H -0.05 0.52 0.07 -0.55 8.42 8.40 2ct1A19 LYS 67 HA -0.03 0.01 0.50 -0.75 4.32 4.04 2ct1A19 LYS 67 HB2 -0.04 0.13 0.34 -0.04 1.87 2.26 2ct1A19 LYS 67 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.73 2ct1A19 LYS 67 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 2ct1A19 LYS 67 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.42 2ct1A19 LYS 67 HD2 -0.01 -0.10 -0.02 -0.04 1.69 1.51 2ct1A19 LYS 67 HD3 -0.01 -0.02 0.12 -0.04 1.68 1.74 2ct1A19 LYS 67 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2ct1A19 LYS 67 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2ct1A19 GLN 68 H -0.22 0.16 0.18 -0.55 8.47 8.05 2ct1A19 GLN 68 HA -0.19 0.00 0.41 -0.75 4.36 3.83 2ct1A19 GLN 68 HB2 -0.87 0.16 0.17 -0.04 2.15 1.57 2ct1A19 GLN 68 HB3 -0.56 -0.06 -0.03 -0.04 2.02 1.33 2ct1A19 GLN 68 HG2 -0.06 -0.03 0.10 -0.04 2.40 2.37 2ct1A19 GLN 68 HG3 0.08 -0.06 0.03 -0.04 2.39 2.41 2ct1A19 GLN 68 HE21 -0.06 -0.02 -0.06 -0.04 6.97 6.79 2ct1A19 GLN 68 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.59 2ct1A19 HIS 69 H -0.24 0.24 -0.29 -0.55 8.41 7.57 2ct1A19 HIS 69 HA -0.07 0.13 0.74 -0.75 4.63 4.68 2ct1A19 HIS 69 HB2 -0.12 0.17 0.05 -0.04 3.26 3.33 2ct1A19 HIS 69 HB3 -0.05 -0.13 0.12 -0.04 3.20 3.09 2ct1A19 HIS 69 HD2 -0.10 0.04 -0.02 -0.04 6.97 6.85 2ct1A19 HIS 69 HE1 0.22 -0.14 -0.06 -0.04 7.75 7.73 2ct1A19 SER 70 H 0.17 0.06 0.10 -0.55 8.46 8.23 2ct1A19 SER 70 HA 0.08 0.21 0.92 -0.75 4.49 4.95 2ct1A19 SER 70 HB2 0.02 -0.03 0.22 -0.04 3.95 4.12 2ct1A19 SER 70 HB3 0.02 -0.02 0.07 -0.04 3.93 3.95 2ct1A19 TYR 71 H 0.18 0.29 0.10 -0.55 8.29 8.31 2ct1A19 TYR 71 HA 0.00 0.18 0.76 -0.75 4.56 4.75 2ct1A19 TYR 71 HB2 0.02 0.08 -0.56 -0.04 3.06 2.56 2ct1A19 TYR 71 HB3 0.02 -0.05 0.07 -0.04 2.98 2.97 2ct1A19 TYR 71 HD2 0.02 -0.02 -0.43 -0.04 7.15 6.68 2ct1A19 TYR 71 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.67 2ct1A19 SER 72 H 0.03 0.05 -0.12 -0.55 8.46 7.88 2ct1A19 SER 72 HA 0.03 0.22 0.88 -0.75 4.49 4.87 2ct1A19 SER 72 HB2 0.04 0.01 -0.10 -0.04 3.95 3.86 2ct1A19 SER 72 HB3 0.02 -0.04 -0.08 -0.04 3.93 3.80 2ct1A19 GLY 73 H 0.00 0.07 -0.06 -0.55 8.43 7.90 2ct1A19 GLY 73 HA2 -0.03 0.06 0.21 -0.51 4.01 3.74 2ct1A19 GLY 73 HA3 -0.01 0.16 0.55 -0.51 4.01 4.20 2ct1A19 PRO 74 HA -0.01 0.09 0.46 -0.51 4.44 4.47 2ct1A19 PRO 74 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 2ct1A19 PRO 74 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 2ct1A19 PRO 74 HG2 -0.00 0.04 0.10 -0.04 2.03 2.12 2ct1A19 PRO 74 HG3 -0.01 0.05 0.07 -0.04 2.03 2.11 2ct1A19 PRO 74 HD2 -0.01 0.16 0.10 -0.04 3.68 3.90 2ct1A19 PRO 74 HD3 -0.01 0.13 0.15 -0.04 3.65 3.89 2ct1A19 SER 75 H -0.00 0.18 -0.10 -0.55 8.46 7.99 2ct1A19 SER 75 HA -0.00 0.13 0.74 -0.75 4.49 4.60 2ct1A19 SER 75 HB2 -0.00 -0.03 -0.21 -0.04 3.95 3.67 2ct1A19 SER 75 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.91 2ct1A19 SER 76 H 0.00 0.15 0.05 -0.55 8.46 8.12 2ct1A19 SER 76 HA 0.01 -0.09 0.30 -0.75 4.49 3.96 2ct1A19 SER 76 HB2 0.00 0.08 0.13 -0.04 3.95 4.13 2ct1A19 SER 76 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 2ct1A19 GLY 77 H 0.01 0.05 0.06 -0.55 8.43 8.00 2ct1A19 GLY 77 HA2 0.00 0.15 0.23 -0.51 4.01 3.88 2ct1A19 GLY 77 HA3 0.01 0.01 0.20 -0.51 4.01 3.72