============================================================================= 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 -17.459 -0.013 -10.029 -99.200 -91.000 TYR 16 0.840 -3.334 -4.321 -2.058 -99.200 -91.000 TYR 19 0.840 -4.334 4.999 3.676 -99.200 -91.000 HIS 22 0.900 -12.357 8.455 -0.575 -99.200 -91.000 PHE 25 1.000 -4.334 3.121 -6.830 -99.200 -91.000 HIS 34 0.900 -2.912 7.467 -6.054 -99.200 -91.000 HIS 39 0.900 -3.186 11.152 -1.630 -99.200 -91.000 PHE 46 1.000 7.236 10.143 4.076 -99.200 -91.000 HIS 47 0.900 4.015 1.618 6.104 -99.200 -91.000 HIS 50 0.900 10.114 -0.822 -4.380 -99.200 -91.000 HIS 64 0.900 14.100 0.361 2.327 -99.200 -91.000 HIS 69 0.900 13.779 -2.789 -2.174 -99.200 -91.000 TYR 71 0.840 13.733 1.767 -7.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct1A1 GLY 1 HA2 -0.00 -0.10 0.19 -0.51 4.01 3.59 2ct1A1 GLY 1 HA3 -0.00 -0.03 0.17 -0.51 4.01 3.64 2ct1A1 SER 2 H -0.00 0.12 -0.03 -0.55 8.46 8.01 2ct1A1 SER 2 HA -0.00 0.03 0.52 -0.75 4.49 4.29 2ct1A1 SER 2 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 2ct1A1 SER 2 HB3 -0.00 0.20 -0.09 -0.04 3.93 4.00 2ct1A1 SER 3 H -0.00 0.21 0.15 -0.55 8.46 8.26 2ct1A1 SER 3 HA -0.00 0.22 0.83 -0.75 4.49 4.79 2ct1A1 SER 3 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.97 2ct1A1 SER 3 HB3 -0.00 0.00 -0.15 -0.04 3.93 3.74 2ct1A1 GLY 4 H -0.00 0.15 0.04 -0.55 8.43 8.07 2ct1A1 GLY 4 HA2 -0.00 0.00 0.40 -0.51 4.01 3.91 2ct1A1 GLY 4 HA3 -0.00 0.12 0.44 -0.51 4.01 4.06 2ct1A1 SER 5 H -0.00 0.25 0.14 -0.55 8.46 8.31 2ct1A1 SER 5 HA -0.00 0.12 0.69 -0.75 4.49 4.54 2ct1A1 SER 5 HB2 -0.00 0.06 0.05 -0.04 3.95 4.02 2ct1A1 SER 5 HB3 -0.00 0.03 -0.19 -0.04 3.93 3.73 2ct1A1 SER 6 H -0.00 0.20 0.17 -0.55 8.46 8.28 2ct1A1 SER 6 HA -0.00 0.20 0.95 -0.75 4.49 4.89 2ct1A1 SER 6 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 2ct1A1 SER 6 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 2ct1A1 GLY 7 H -0.00 0.16 0.00 -0.55 8.43 8.04 2ct1A1 GLY 7 HA2 0.00 0.05 0.42 -0.51 4.01 3.97 2ct1A1 GLY 7 HA3 -0.00 0.08 0.37 -0.51 4.01 3.95 2ct1A1 ARG 8 H 0.01 0.20 0.04 -0.55 8.46 8.15 2ct1A1 ARG 8 HA 0.00 0.17 0.83 -0.75 4.34 4.60 2ct1A1 ARG 8 HB2 0.01 0.05 -0.00 -0.04 1.90 1.92 2ct1A1 ARG 8 HB3 0.00 0.04 -0.11 -0.04 1.80 1.68 2ct1A1 ARG 8 HG2 0.01 -0.10 0.12 -0.04 1.67 1.65 2ct1A1 ARG 8 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 2ct1A1 ARG 8 HD2 0.01 0.05 -0.02 -0.04 3.22 3.21 2ct1A1 ARG 8 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2ct1A1 THR 9 H 0.02 0.26 0.09 -0.55 8.28 8.10 2ct1A1 THR 9 HA 0.04 0.17 0.92 -0.75 4.39 4.76 2ct1A1 THR 9 HB 0.02 0.01 0.05 -0.04 4.32 4.36 2ct1A1 THR 9 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.10 2ct1A1 HIS 10 H 0.07 0.22 0.03 -0.55 8.41 8.18 2ct1A1 HIS 10 HA -0.01 0.05 0.64 -0.75 4.63 4.56 2ct1A1 HIS 10 HB2 -0.01 0.06 -0.18 -0.04 3.26 3.08 2ct1A1 HIS 10 HB3 -0.01 0.00 -0.02 -0.04 3.20 3.13 2ct1A1 HIS 10 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.82 2ct1A1 HIS 10 HE1 -0.02 -0.05 0.03 -0.04 7.75 7.66 2ct1A1 SER 11 H -0.05 0.11 0.09 -0.55 8.46 8.07 2ct1A1 SER 11 HA -0.11 -0.03 0.41 -0.75 4.49 4.01 2ct1A1 SER 11 HB2 -0.09 0.01 0.02 -0.04 3.95 3.85 2ct1A1 SER 11 HB3 -0.06 -0.00 0.11 -0.04 3.93 3.94 2ct1A1 GLY 12 H -0.11 0.03 0.13 -0.55 8.43 7.93 2ct1A1 GLY 12 HA2 -0.09 -0.08 0.40 -0.51 4.01 3.74 2ct1A1 GLY 12 HA3 -0.18 0.21 0.82 -0.51 4.01 4.35 2ct1A1 GLU 13 H -0.04 0.11 0.16 -0.55 8.60 8.28 2ct1A1 GLU 13 HA -0.02 0.22 0.90 -0.75 4.29 4.64 2ct1A1 GLU 13 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 2ct1A1 GLU 13 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 2ct1A1 GLU 13 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2ct1A1 GLU 13 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 2ct1A1 LYS 14 H 0.01 0.24 0.03 -0.55 8.42 8.15 2ct1A1 LYS 14 HA 0.06 0.12 0.67 -0.75 4.32 4.42 2ct1A1 LYS 14 HB2 0.02 0.03 0.00 -0.04 1.87 1.88 2ct1A1 LYS 14 HB3 0.08 0.11 -0.18 -0.04 1.79 1.76 2ct1A1 LYS 14 HG2 0.03 -0.11 -0.32 -0.04 1.46 1.01 2ct1A1 LYS 14 HG3 -0.01 0.04 -0.94 -0.04 1.46 0.52 2ct1A1 LYS 14 HD2 -0.06 0.06 -0.24 -0.04 1.69 1.41 2ct1A1 LYS 14 HD3 -0.11 -0.10 -0.70 -0.04 1.68 0.73 2ct1A1 LYS 14 HE2 -0.04 -0.05 -0.14 -0.04 2.99 2.72 2ct1A1 LYS 14 HE3 -0.07 0.03 -0.16 -0.04 2.99 2.75 2ct1A1 PRO 15 HA -0.07 0.08 0.40 -0.51 4.44 4.35 2ct1A1 PRO 15 HB2 -0.27 0.02 0.08 -0.04 2.28 2.06 2ct1A1 PRO 15 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 2ct1A1 PRO 15 HG2 0.19 0.01 -0.06 -0.04 2.03 2.13 2ct1A1 PRO 15 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 2ct1A1 PRO 15 HD2 0.12 0.11 0.26 -0.04 3.68 4.13 2ct1A1 PRO 15 HD3 0.04 0.10 0.04 -0.04 3.65 3.79 2ct1A1 TYR 16 H 0.15 0.18 -0.71 -0.55 8.29 7.36 2ct1A1 TYR 16 HA 0.06 0.19 0.85 -0.75 4.56 4.91 2ct1A1 TYR 16 HB2 0.11 0.16 -0.14 -0.04 3.06 3.16 2ct1A1 TYR 16 HB3 0.09 -0.06 -0.07 -0.04 2.98 2.90 2ct1A1 TYR 16 HD2 0.04 -0.00 -0.19 -0.04 7.15 6.96 2ct1A1 TYR 16 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 2ct1A1 GLU 17 H 0.24 0.25 0.10 -0.55 8.60 8.65 2ct1A1 GLU 17 HA 0.22 0.14 0.45 -0.75 4.29 4.35 2ct1A1 GLU 17 HB2 0.08 0.16 -0.28 -0.04 2.09 2.01 2ct1A1 GLU 17 HB3 0.10 -0.01 -0.20 -0.04 1.99 1.83 2ct1A1 GLU 17 HG2 0.08 -0.02 -0.43 -0.04 2.34 1.93 2ct1A1 GLU 17 HG3 0.05 0.03 -0.41 -0.04 2.34 1.97 2ct1A1 CYS 18 H 0.17 0.52 -0.05 -0.55 8.50 8.59 2ct1A1 CYS 18 HA -0.17 0.14 0.62 -0.75 4.58 4.41 2ct1A1 CYS 18 HB2 0.28 0.20 0.13 -0.04 2.97 3.55 2ct1A1 CYS 18 HB3 0.12 -0.36 0.25 -0.04 2.97 2.95 2ct1A1 TYR 19 H -0.77 0.25 0.18 -0.55 8.29 7.41 2ct1A1 TYR 19 HA -0.08 0.17 0.49 -0.75 4.56 4.38 2ct1A1 TYR 19 HB2 -0.06 0.05 0.19 -0.04 3.06 3.20 2ct1A1 TYR 19 HB3 -0.02 0.05 0.08 -0.04 2.98 3.05 2ct1A1 TYR 19 HD2 -0.06 0.05 -0.10 -0.04 7.15 7.00 2ct1A1 TYR 19 HE2 -0.08 0.04 0.00 -0.04 6.85 6.77 2ct1A1 ILE 20 H -0.22 -0.21 -0.75 -0.55 8.25 6.52 2ct1A1 ILE 20 HA -0.19 0.30 0.93 -0.75 4.18 4.47 2ct1A1 ILE 20 HB -0.61 -0.13 0.06 -0.04 1.89 1.18 2ct1A1 ILE 20 HG12 -0.14 0.13 -0.04 -0.04 1.49 1.40 2ct1A1 ILE 20 HG13 -0.29 -0.19 -0.20 -0.04 1.21 0.48 2ct1A1 ILE 20 HG23 -0.94 0.03 -0.06 -0.04 0.93 -0.09 2ct1A1 ILE 20 HD13 -0.25 0.01 0.04 -0.04 0.88 0.64 2ct1A1 CYS 21 H -0.06 -0.13 0.07 -0.55 8.50 7.83 2ct1A1 CYS 21 HA 0.01 0.31 0.88 -0.75 4.58 5.03 2ct1A1 CYS 21 HB2 0.17 0.07 0.10 -0.04 2.97 3.26 2ct1A1 CYS 21 HB3 0.29 0.05 -0.04 -0.04 2.97 3.22 2ct1A1 HIS 22 H -0.20 0.03 0.04 -0.55 8.41 7.74 2ct1A1 HIS 22 HA 0.03 0.20 0.30 -0.75 4.63 4.41 2ct1A1 HIS 22 HB2 0.01 0.21 0.29 -0.04 3.26 3.73 2ct1A1 HIS 22 HB3 0.01 -0.04 0.14 -0.04 3.20 3.26 2ct1A1 HIS 22 HD2 0.03 -0.01 -0.09 -0.04 6.97 6.85 2ct1A1 HIS 22 HE1 0.02 0.02 -0.13 -0.04 7.75 7.62 2ct1A1 ALA 23 H 0.06 -0.10 -0.09 -0.55 8.40 7.73 2ct1A1 ALA 23 HA -0.14 0.17 0.62 -0.75 4.34 4.23 2ct1A1 ALA 23 HB3 -0.25 0.01 0.05 -0.04 1.41 1.18 2ct1A1 ARG 24 H -0.20 0.22 0.22 -0.55 8.46 8.15 2ct1A1 ARG 24 HA -0.04 0.09 0.55 -0.75 4.34 4.18 2ct1A1 ARG 24 HB2 -0.13 -0.04 0.04 -0.04 1.90 1.73 2ct1A1 ARG 24 HB3 -0.04 0.05 0.07 -0.04 1.80 1.84 2ct1A1 ARG 24 HG2 -0.02 0.04 0.09 -0.04 1.67 1.74 2ct1A1 ARG 24 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 2ct1A1 ARG 24 HD2 0.03 0.06 0.04 -0.04 3.22 3.31 2ct1A1 ARG 24 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.14 2ct1A1 PHE 25 H 0.11 0.80 0.18 -0.55 8.34 8.88 2ct1A1 PHE 25 HA -0.01 0.11 0.65 -0.75 4.62 4.61 2ct1A1 PHE 25 HB2 0.03 -0.04 -0.17 -0.04 3.15 2.92 2ct1A1 PHE 25 HB3 -0.03 -0.12 -0.00 -0.04 3.06 2.87 2ct1A1 PHE 25 HD2 -0.06 -0.12 -0.15 -0.04 7.28 6.91 2ct1A1 PHE 25 HE2 -0.26 -0.09 -0.02 -0.04 7.38 6.97 2ct1A1 PHE 25 HZ -1.41 -0.04 -0.05 -0.04 7.32 5.79 2ct1A1 THR 26 H 0.13 0.20 0.13 -0.55 8.28 8.20 2ct1A1 THR 26 HA 0.14 0.12 0.78 -0.75 4.39 4.67 2ct1A1 THR 26 HB 0.05 0.15 0.18 -0.04 4.32 4.65 2ct1A1 THR 26 HG23 0.06 -0.01 0.00 -0.04 1.22 1.23 2ct1A1 GLN 27 H 0.15 0.06 -0.28 -0.55 8.47 7.85 2ct1A1 GLN 27 HA 0.03 0.25 0.91 -0.75 4.36 4.81 2ct1A1 GLN 27 HB2 0.03 -0.03 0.09 -0.04 2.15 2.19 2ct1A1 GLN 27 HB3 -0.03 -0.11 0.05 -0.04 2.02 1.89 2ct1A1 GLN 27 HG2 0.05 0.01 -0.38 -0.04 2.40 2.04 2ct1A1 GLN 27 HG3 0.03 0.04 -0.03 -0.04 2.39 2.39 2ct1A1 GLN 27 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.95 2ct1A1 GLN 27 HE22 0.03 0.03 0.04 -0.04 7.69 7.74 2ct1A1 SER 28 H -0.18 0.27 0.10 -0.55 8.46 8.10 2ct1A1 SER 28 HA -1.38 0.09 0.34 -0.75 4.49 2.79 2ct1A1 SER 28 HB2 -0.46 0.07 0.02 -0.04 3.95 3.54 2ct1A1 SER 28 HB3 -0.56 0.05 0.07 -0.04 3.93 3.45 2ct1A1 GLY 29 H -0.15 0.03 -0.19 -0.55 8.43 7.58 2ct1A1 GLY 29 HA2 -0.12 0.28 0.49 -0.51 4.01 4.15 2ct1A1 GLY 29 HA3 -0.07 0.09 0.29 -0.51 4.01 3.81 2ct1A1 THR 30 H -0.11 0.01 -0.19 -0.55 8.28 7.45 2ct1A1 THR 30 HA -0.10 0.10 0.32 -0.75 4.39 3.95 2ct1A1 THR 30 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 2ct1A1 THR 30 HG23 0.06 0.02 -0.07 -0.04 1.22 1.18 2ct1A1 MET 31 H -0.36 0.41 -0.28 -0.55 8.47 7.69 2ct1A1 MET 31 HA -1.55 0.05 0.32 -0.75 4.52 2.58 2ct1A1 MET 31 HB2 -0.27 0.02 -0.02 -0.04 2.15 1.83 2ct1A1 MET 31 HB3 -0.32 0.09 0.06 -0.04 2.03 1.82 2ct1A1 MET 31 HG2 -0.23 -0.03 -0.27 -0.04 2.63 2.05 2ct1A1 MET 31 HG3 -0.07 0.01 -0.21 -0.04 2.56 2.25 2ct1A1 MET 31 HE3 -0.03 0.02 -0.03 -0.04 2.10 2.02 2ct1A1 LYS 32 H -0.27 0.45 -0.11 -0.55 8.42 7.94 2ct1A1 LYS 32 HA -0.14 -0.02 0.33 -0.75 4.32 3.74 2ct1A1 LYS 32 HB2 -0.15 0.15 0.18 -0.04 1.87 2.01 2ct1A1 LYS 32 HB3 -0.10 0.01 -0.09 -0.04 1.79 1.57 2ct1A1 LYS 32 HG2 -0.05 -0.05 -0.04 -0.04 1.46 1.28 2ct1A1 LYS 32 HG3 -0.14 -0.05 0.07 -0.04 1.46 1.31 2ct1A1 LYS 32 HD2 -0.12 0.08 -0.11 -0.04 1.69 1.50 2ct1A1 LYS 32 HD3 -0.04 0.13 -0.13 -0.04 1.68 1.60 2ct1A1 LYS 32 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.84 2ct1A1 LYS 32 HE3 -0.06 -0.06 -0.05 -0.04 2.99 2.78 2ct1A1 MET 33 H -0.18 0.57 -0.36 -0.55 8.47 7.95 2ct1A1 MET 33 HA -0.11 0.04 0.43 -0.75 4.52 4.13 2ct1A1 MET 33 HB2 -0.11 0.13 0.12 -0.04 2.15 2.25 2ct1A1 MET 33 HB3 -0.07 -0.05 -0.03 -0.04 2.03 1.84 2ct1A1 MET 33 HG2 -0.10 -0.03 0.01 -0.04 2.63 2.47 2ct1A1 MET 33 HG3 -0.13 0.03 0.02 -0.04 2.56 2.44 2ct1A1 MET 33 HE3 -0.01 -0.01 -0.16 -0.04 2.10 1.88 2ct1A1 HIS 34 H -0.19 0.50 -0.22 -0.55 8.41 7.95 2ct1A1 HIS 34 HA -0.12 0.04 0.54 -0.75 4.63 4.33 2ct1A1 HIS 34 HB2 -0.29 0.00 0.09 -0.04 3.26 3.02 2ct1A1 HIS 34 HB3 -0.62 0.15 0.27 -0.04 3.20 2.95 2ct1A1 HIS 34 HD2 0.04 -0.04 -0.17 -0.04 6.97 6.76 2ct1A1 HIS 34 HE1 0.09 0.04 -0.01 -0.04 7.75 7.81 2ct1A1 ILE 35 H -0.10 0.66 -0.01 -0.55 8.25 8.25 2ct1A1 ILE 35 HA 0.05 -0.03 0.44 -0.75 4.18 3.88 2ct1A1 ILE 35 HB -0.09 0.17 0.06 -0.04 1.89 1.99 2ct1A1 ILE 35 HG12 -0.08 -0.15 0.03 -0.04 1.49 1.24 2ct1A1 ILE 35 HG13 -0.11 0.21 -0.02 -0.04 1.21 1.25 2ct1A1 ILE 35 HG23 -0.08 -0.00 0.02 -0.04 0.93 0.82 2ct1A1 ILE 35 HD13 -0.39 -0.01 -0.04 -0.04 0.88 0.41 2ct1A1 LEU 36 H -0.10 0.33 -0.44 -0.55 8.37 7.62 2ct1A1 LEU 36 HA -0.02 0.20 0.46 -0.75 4.35 4.24 2ct1A1 LEU 36 HB2 0.07 -0.06 0.08 -0.04 1.64 1.69 2ct1A1 LEU 36 HB3 -0.02 0.09 0.06 -0.04 1.64 1.73 2ct1A1 LEU 36 HG -0.06 0.26 -0.05 -0.04 1.64 1.75 2ct1A1 LEU 36 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 2ct1A1 LEU 36 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.75 2ct1A1 GLN 37 H -0.16 0.10 -0.53 -0.55 8.47 7.34 2ct1A1 GLN 37 HA -0.07 0.13 0.77 -0.75 4.36 4.43 2ct1A1 GLN 37 HB2 -0.14 0.03 0.29 -0.04 2.15 2.29 2ct1A1 GLN 37 HB3 -0.10 -0.07 0.01 -0.04 2.02 1.82 2ct1A1 GLN 37 HG2 -0.04 -0.07 0.02 -0.04 2.40 2.27 2ct1A1 GLN 37 HG3 -0.06 0.09 -0.00 -0.04 2.39 2.37 2ct1A1 GLN 37 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2ct1A1 GLN 37 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.56 2ct1A1 LYS 38 H -0.40 0.63 0.12 -0.55 8.42 8.22 2ct1A1 LYS 38 HA -0.26 0.16 0.80 -0.75 4.32 4.27 2ct1A1 LYS 38 HB2 -1.07 0.04 0.09 -0.04 1.87 0.89 2ct1A1 LYS 38 HB3 -0.58 -0.03 0.06 -0.04 1.79 1.20 2ct1A1 LYS 38 HG2 -0.42 -0.01 -0.00 -0.04 1.46 0.99 2ct1A1 LYS 38 HG3 -0.45 -0.05 0.02 -0.04 1.46 0.94 2ct1A1 LYS 38 HD2 -0.09 -0.02 0.01 -0.04 1.69 1.55 2ct1A1 LYS 38 HD3 -0.17 0.05 0.02 -0.04 1.68 1.54 2ct1A1 LYS 38 HE2 -0.08 0.03 -0.12 -0.04 2.99 2.78 2ct1A1 LYS 38 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2ct1A1 HIS 39 H -0.31 0.19 -0.18 -0.55 8.41 7.57 2ct1A1 HIS 39 HA -0.06 0.09 0.90 -0.75 4.63 4.80 2ct1A1 HIS 39 HB2 -0.11 0.23 0.27 -0.04 3.26 3.61 2ct1A1 HIS 39 HB3 -0.06 0.01 0.13 -0.04 3.20 3.23 2ct1A1 HIS 39 HD2 -0.04 0.06 -0.07 -0.04 6.97 6.88 2ct1A1 HIS 39 HE1 0.09 -0.13 -0.06 -0.04 7.75 7.60 2ct1A1 THR 40 H -0.03 0.21 -0.44 -0.55 8.28 7.47 2ct1A1 THR 40 HA 0.04 0.16 0.51 -0.75 4.39 4.35 2ct1A1 THR 40 HB 0.03 0.42 0.03 -0.04 4.32 4.76 2ct1A1 THR 40 HG23 0.01 -0.04 -0.05 -0.04 1.22 1.09 2ct1A1 GLU 41 H 0.03 0.03 -0.09 -0.55 8.60 8.02 2ct1A1 GLU 41 HA 0.07 0.22 0.79 -0.75 4.29 4.62 2ct1A1 GLU 41 HB2 0.04 0.02 0.06 -0.04 2.09 2.16 2ct1A1 GLU 41 HB3 0.04 -0.00 0.03 -0.04 1.99 2.02 2ct1A1 GLU 41 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 2ct1A1 GLU 41 HG3 0.03 0.04 -0.12 -0.04 2.34 2.25 2ct1A1 ASN 42 H 0.03 -0.05 -0.26 -0.55 8.53 7.71 2ct1A1 ASN 42 HA -0.00 0.13 0.54 -0.75 4.76 4.67 2ct1A1 ASN 42 HB2 0.08 -0.04 0.14 -0.04 2.88 3.02 2ct1A1 ASN 42 HB3 -0.02 0.02 0.22 -0.04 2.79 2.96 2ct1A1 ASN 42 HD21 0.16 0.01 0.05 -0.04 7.03 7.21 2ct1A1 ASN 42 HD22 0.06 0.01 0.02 -0.04 7.74 7.78 2ct1A1 VAL 43 H -0.06 0.44 -0.91 -0.55 8.24 7.16 2ct1A1 VAL 43 HA -0.10 -0.03 0.52 -0.75 4.13 3.77 2ct1A1 VAL 43 HB -0.11 0.09 -0.12 -0.04 2.12 1.93 2ct1A1 VAL 43 HG13 -0.41 0.00 -0.22 -0.04 0.97 0.30 2ct1A1 VAL 43 HG23 -0.27 -0.06 -0.09 -0.04 0.95 0.48 2ct1A1 ALA 44 H -0.10 0.07 0.11 -0.55 8.40 7.93 2ct1A1 ALA 44 HA -0.02 0.14 0.64 -0.75 4.34 4.35 2ct1A1 ALA 44 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 2ct1A1 LYS 45 H -0.06 -0.02 0.12 -0.55 8.42 7.90 2ct1A1 LYS 45 HA 0.11 0.25 0.70 -0.75 4.32 4.63 2ct1A1 LYS 45 HB2 0.04 -0.06 0.10 -0.04 1.87 1.91 2ct1A1 LYS 45 HB3 0.14 0.02 -0.06 -0.04 1.79 1.85 2ct1A1 LYS 45 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.41 2ct1A1 LYS 45 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 2ct1A1 LYS 45 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2ct1A1 LYS 45 HD3 0.07 0.09 0.00 -0.04 1.68 1.80 2ct1A1 LYS 45 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2ct1A1 LYS 45 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2ct1A1 PHE 46 H 0.29 0.42 0.25 -0.55 8.34 8.75 2ct1A1 PHE 46 HA 0.07 0.17 0.88 -0.75 4.62 4.99 2ct1A1 PHE 46 HB2 -0.01 0.15 -0.06 -0.04 3.15 3.18 2ct1A1 PHE 46 HB3 -0.00 -0.03 -0.14 -0.04 3.06 2.85 2ct1A1 PHE 46 HD2 0.00 0.19 -0.02 -0.04 7.28 7.41 2ct1A1 PHE 46 HE2 -0.00 0.08 0.15 -0.04 7.38 7.57 2ct1A1 PHE 46 HZ 0.00 0.07 0.15 -0.04 7.32 7.50 2ct1A1 HIS 47 H 0.19 0.22 0.11 -0.55 8.41 8.39 2ct1A1 HIS 47 HA 0.01 0.29 1.03 -0.75 4.63 5.21 2ct1A1 HIS 47 HB2 0.00 -0.02 0.01 -0.04 3.26 3.22 2ct1A1 HIS 47 HB3 -0.00 0.09 -0.08 -0.04 3.20 3.17 2ct1A1 HIS 47 HD2 0.00 -0.05 -0.55 -0.04 6.97 6.33 2ct1A1 HIS 47 HE1 0.01 -0.01 -0.10 -0.04 7.75 7.61 2ct1A1 CYS 48 H -0.04 0.37 0.23 -0.55 8.50 8.51 2ct1A1 CYS 48 HA -0.03 0.10 0.45 -0.75 4.58 4.35 2ct1A1 CYS 48 HB2 -0.04 0.03 0.05 -0.04 2.97 2.97 2ct1A1 CYS 48 HB3 0.06 0.26 0.19 -0.04 2.97 3.45 2ct1A1 PRO 49 HA -0.15 0.07 0.30 -0.51 4.44 4.15 2ct1A1 PRO 49 HB2 -0.33 0.00 0.04 -0.04 2.28 1.95 2ct1A1 PRO 49 HB3 -0.20 0.03 -0.04 -0.04 2.02 1.77 2ct1A1 PRO 49 HG2 -1.08 0.01 -0.06 -0.04 2.03 0.86 2ct1A1 PRO 49 HG3 -0.31 0.05 0.01 -0.04 2.03 1.74 2ct1A1 PRO 49 HD2 -0.27 0.02 0.16 -0.04 3.68 3.56 2ct1A1 PRO 49 HD3 -0.14 0.27 0.20 -0.04 3.65 3.95 2ct1A1 HIS 50 H -0.18 -0.05 -0.90 -0.55 8.41 6.73 2ct1A1 HIS 50 HA -0.03 0.17 0.88 -0.75 4.63 4.90 2ct1A1 HIS 50 HB2 -0.12 -0.13 0.06 -0.04 3.26 3.04 2ct1A1 HIS 50 HB3 -0.13 0.03 -0.03 -0.04 3.20 3.03 2ct1A1 HIS 50 HD2 -0.56 0.01 -0.07 -0.04 6.97 6.30 2ct1A1 HIS 50 HE1 0.04 0.01 -0.11 -0.04 7.75 7.65 2ct1A1 CYS 51 H 0.30 0.01 0.02 -0.55 8.50 8.28 2ct1A1 CYS 51 HA 0.13 0.22 0.78 -0.75 4.58 4.96 2ct1A1 CYS 51 HB2 0.14 -0.01 0.07 -0.04 2.97 3.12 2ct1A1 CYS 51 HB3 0.27 0.02 -0.03 -0.04 2.97 3.19 2ct1A1 ASP 52 H 0.08 0.15 0.07 -0.55 8.40 8.16 2ct1A1 ASP 52 HA 0.07 0.16 0.68 -0.75 4.63 4.79 2ct1A1 ASP 52 HB2 0.05 -0.01 0.21 -0.04 2.71 2.92 2ct1A1 ASP 52 HB3 0.06 0.01 0.06 -0.04 2.70 2.79 2ct1A1 THR 53 H -0.05 0.34 0.18 -0.55 8.28 8.20 2ct1A1 THR 53 HA -0.10 0.13 0.76 -0.75 4.39 4.42 2ct1A1 THR 53 HB -0.21 -0.06 -0.08 -0.04 4.32 3.92 2ct1A1 THR 53 HG23 -0.22 -0.00 -0.06 -0.04 1.22 0.89 2ct1A1 VAL 54 H -0.16 0.13 0.14 -0.55 8.24 7.80 2ct1A1 VAL 54 HA -0.37 0.21 0.71 -0.75 4.13 3.93 2ct1A1 VAL 54 HB -0.10 -0.02 0.09 -0.04 2.12 2.05 2ct1A1 VAL 54 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.80 2ct1A1 VAL 54 HG23 -0.15 -0.01 -0.04 -0.04 0.95 0.71 2ct1A1 ILE 55 H -0.04 0.66 0.33 -0.55 8.25 8.65 2ct1A1 ILE 55 HA -0.06 0.09 0.89 -0.75 4.18 4.33 2ct1A1 ILE 55 HB 0.08 0.01 -0.13 -0.04 1.89 1.82 2ct1A1 ILE 55 HG12 -0.16 0.04 -0.60 -0.04 1.49 0.74 2ct1A1 ILE 55 HG13 -0.07 -0.04 -0.24 -0.04 1.21 0.82 2ct1A1 ILE 55 HG23 -0.10 -0.02 -0.21 -0.04 0.93 0.55 2ct1A1 ILE 55 HD13 -0.25 0.04 -0.09 -0.04 0.88 0.53 2ct1A1 ALA 56 H -0.03 0.14 0.08 -0.55 8.40 8.05 2ct1A1 ALA 56 HA 0.04 0.06 0.38 -0.75 4.34 4.06 2ct1A1 ALA 56 HB3 -0.02 -0.00 0.14 -0.04 1.41 1.48 2ct1A1 ARG 57 H -0.15 0.02 0.04 -0.55 8.46 7.82 2ct1A1 ARG 57 HA -0.58 0.44 0.89 -0.75 4.34 4.34 2ct1A1 ARG 57 HB2 -0.26 -0.08 0.15 -0.04 1.90 1.67 2ct1A1 ARG 57 HB3 -0.05 0.17 0.00 -0.04 1.80 1.88 2ct1A1 ARG 57 HG2 -0.12 -0.08 0.05 -0.04 1.67 1.48 2ct1A1 ARG 57 HG3 -0.15 -0.16 -0.08 -0.04 1.67 1.24 2ct1A1 ARG 57 HD2 -0.03 0.08 -0.04 -0.04 3.22 3.20 2ct1A1 ARG 57 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 2ct1A1 LYS 58 H -1.32 0.30 0.15 -0.55 8.42 7.00 2ct1A1 LYS 58 HA -0.68 0.12 0.38 -0.75 4.32 3.39 2ct1A1 LYS 58 HB2 -0.09 0.19 0.16 -0.04 1.87 2.09 2ct1A1 LYS 58 HB3 -0.21 -0.08 0.20 -0.04 1.79 1.66 2ct1A1 LYS 58 HG2 -0.08 -0.03 -0.15 -0.04 1.46 1.16 2ct1A1 LYS 58 HG3 -0.09 -0.03 -0.05 -0.04 1.46 1.25 2ct1A1 LYS 58 HD2 0.07 0.03 0.02 -0.04 1.69 1.77 2ct1A1 LYS 58 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2ct1A1 LYS 58 HE2 0.04 -0.08 0.02 -0.04 2.99 2.93 2ct1A1 LYS 58 HE3 0.21 0.05 0.08 -0.04 2.99 3.29 2ct1A1 SER 59 H -0.21 0.16 -0.02 -0.55 8.46 7.83 2ct1A1 SER 59 HA -0.09 0.08 0.32 -0.75 4.49 4.05 2ct1A1 SER 59 HB2 -0.06 0.06 0.04 -0.04 3.95 3.95 2ct1A1 SER 59 HB3 -0.08 0.03 0.11 -0.04 3.93 3.95 2ct1A1 ASP 60 H -0.19 0.04 -0.72 -0.55 8.40 6.98 2ct1A1 ASP 60 HA -0.06 0.05 0.44 -0.75 4.63 4.31 2ct1A1 ASP 60 HB2 -0.11 -0.12 0.09 -0.04 2.71 2.53 2ct1A1 ASP 60 HB3 -0.11 0.10 0.03 -0.04 2.70 2.68 2ct1A1 LEU 61 H -0.18 0.50 -0.01 -0.55 8.37 8.14 2ct1A1 LEU 61 HA -0.00 -0.04 0.29 -0.75 4.35 3.84 2ct1A1 LEU 61 HB2 -0.10 0.00 0.10 -0.04 1.64 1.60 2ct1A1 LEU 61 HB3 -0.09 0.10 0.16 -0.04 1.64 1.77 2ct1A1 LEU 61 HG -0.03 -0.04 -0.26 -0.04 1.64 1.27 2ct1A1 LEU 61 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2ct1A1 LEU 61 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 2ct1A1 GLY 62 H -0.05 0.31 -0.24 -0.55 8.43 7.90 2ct1A1 GLY 62 HA2 -0.02 0.02 0.32 -0.51 4.01 3.81 2ct1A1 GLY 62 HA3 -0.02 0.09 0.28 -0.51 4.01 3.86 2ct1A1 VAL 63 H -0.00 0.31 -0.18 -0.55 8.24 7.81 2ct1A1 VAL 63 HA 0.02 0.02 0.40 -0.75 4.13 3.81 2ct1A1 VAL 63 HB 0.02 0.16 0.19 -0.04 2.12 2.45 2ct1A1 VAL 63 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2ct1A1 VAL 63 HG23 -0.01 -0.02 0.10 -0.04 0.95 0.98 2ct1A1 HIS 64 H 0.11 0.47 -0.12 -0.55 8.41 8.32 2ct1A1 HIS 64 HA 0.01 -0.04 0.51 -0.75 4.63 4.37 2ct1A1 HIS 64 HB2 0.00 -0.03 0.08 -0.04 3.26 3.27 2ct1A1 HIS 64 HB3 0.01 0.18 0.15 -0.04 3.20 3.49 2ct1A1 HIS 64 HD2 0.11 0.01 -0.16 -0.04 6.97 6.88 2ct1A1 HIS 64 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2ct1A1 LEU 65 H 0.07 0.63 -0.09 -0.55 8.37 8.43 2ct1A1 LEU 65 HA 0.07 -0.07 0.34 -0.75 4.35 3.93 2ct1A1 LEU 65 HB2 -0.03 0.12 0.10 -0.04 1.64 1.79 2ct1A1 LEU 65 HB3 -0.11 -0.03 -0.06 -0.04 1.64 1.40 2ct1A1 LEU 65 HG 0.01 -0.02 -0.09 -0.04 1.64 1.49 2ct1A1 LEU 65 HD13 -0.28 -0.01 -0.11 -0.04 0.93 0.48 2ct1A1 LEU 65 HD23 -0.28 -0.02 -0.06 -0.04 0.89 0.50 2ct1A1 ARG 66 H 0.03 0.36 -0.40 -0.55 8.46 7.89 2ct1A1 ARG 66 HA 0.08 -0.11 0.64 -0.75 4.34 4.20 2ct1A1 ARG 66 HB2 0.02 0.03 0.13 -0.04 1.90 2.04 2ct1A1 ARG 66 HB3 0.03 -0.05 0.00 -0.04 1.80 1.74 2ct1A1 ARG 66 HG2 0.07 0.18 -0.01 -0.04 1.67 1.87 2ct1A1 ARG 66 HG3 0.05 0.13 -0.03 -0.04 1.67 1.78 2ct1A1 ARG 66 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.15 2ct1A1 ARG 66 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 2ct1A1 LYS 67 H -0.01 0.54 0.11 -0.55 8.42 8.50 2ct1A1 LYS 67 HA -0.02 0.04 0.51 -0.75 4.32 4.10 2ct1A1 LYS 67 HB2 -0.00 0.06 0.28 -0.04 1.87 2.16 2ct1A1 LYS 67 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.76 2ct1A1 LYS 67 HG2 0.01 -0.08 0.02 -0.04 1.46 1.37 2ct1A1 LYS 67 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2ct1A1 LYS 67 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 2ct1A1 LYS 67 HD3 0.01 0.04 0.10 -0.04 1.68 1.80 2ct1A1 LYS 67 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2ct1A1 LYS 67 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2ct1A1 GLN 68 H -0.15 0.12 0.18 -0.55 8.47 8.06 2ct1A1 GLN 68 HA -0.15 -0.01 0.41 -0.75 4.36 3.86 2ct1A1 GLN 68 HB2 -0.77 0.14 0.19 -0.04 2.15 1.66 2ct1A1 GLN 68 HB3 -0.54 -0.06 -0.04 -0.04 2.02 1.33 2ct1A1 GLN 68 HG2 0.00 -0.03 0.07 -0.04 2.40 2.41 2ct1A1 GLN 68 HG3 0.21 -0.06 0.03 -0.04 2.39 2.53 2ct1A1 GLN 68 HE21 0.03 -0.02 0.01 -0.04 6.97 6.94 2ct1A1 GLN 68 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 2ct1A1 HIS 69 H -0.20 0.27 -0.22 -0.55 8.41 7.72 2ct1A1 HIS 69 HA -0.04 0.12 0.73 -0.75 4.63 4.69 2ct1A1 HIS 69 HB2 0.05 0.09 0.07 -0.04 3.26 3.43 2ct1A1 HIS 69 HB3 0.08 -0.13 0.09 -0.04 3.20 3.19 2ct1A1 HIS 69 HD2 -0.18 0.01 -0.14 -0.04 6.97 6.61 2ct1A1 HIS 69 HE1 0.06 -0.01 -0.09 -0.04 7.75 7.66 2ct1A1 SER 70 H 0.12 0.03 0.06 -0.55 8.46 8.12 2ct1A1 SER 70 HA 0.04 0.30 0.97 -0.75 4.49 5.04 2ct1A1 SER 70 HB2 -0.02 0.07 -0.02 -0.04 3.95 3.95 2ct1A1 SER 70 HB3 -0.06 -0.08 0.19 -0.04 3.93 3.94 2ct1A1 TYR 71 H 0.15 0.36 -0.06 -0.55 8.29 8.19 2ct1A1 TYR 71 HA -0.01 0.15 0.90 -0.75 4.56 4.84 2ct1A1 TYR 71 HB2 0.02 0.08 -0.19 -0.04 3.06 2.94 2ct1A1 TYR 71 HB3 0.02 -0.06 0.00 -0.04 2.98 2.90 2ct1A1 TYR 71 HD2 0.01 0.03 -0.18 -0.04 7.15 6.97 2ct1A1 TYR 71 HE2 -0.23 -0.04 -0.06 -0.04 6.85 6.48 2ct1A1 SER 72 H -0.02 0.32 0.01 -0.55 8.46 8.22 2ct1A1 SER 72 HA 0.04 0.06 0.52 -0.75 4.49 4.37 2ct1A1 SER 72 HB2 0.03 0.05 -0.35 -0.04 3.95 3.65 2ct1A1 SER 72 HB3 0.01 0.06 -0.13 -0.04 3.93 3.83 2ct1A1 GLY 73 H 0.01 0.10 0.11 -0.55 8.43 8.10 2ct1A1 GLY 73 HA2 -0.00 0.11 0.44 -0.51 4.01 4.04 2ct1A1 GLY 73 HA3 0.00 -0.00 0.28 -0.51 4.01 3.78 2ct1A1 PRO 74 HA -0.02 0.11 0.40 -0.51 4.44 4.42 2ct1A1 PRO 74 HB2 -0.01 -0.00 0.16 -0.04 2.28 2.38 2ct1A1 PRO 74 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 2ct1A1 PRO 74 HG2 -0.01 0.00 0.14 -0.04 2.03 2.12 2ct1A1 PRO 74 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 2ct1A1 PRO 74 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 2ct1A1 PRO 74 HD3 -0.02 0.20 0.23 -0.04 3.65 4.02 2ct1A1 SER 75 H -0.01 0.43 0.31 -0.55 8.46 8.65 2ct1A1 SER 75 HA -0.01 0.15 0.91 -0.75 4.49 4.78 2ct1A1 SER 75 HB2 -0.00 0.08 0.02 -0.04 3.95 4.01 2ct1A1 SER 75 HB3 -0.00 -0.03 -0.13 -0.04 3.93 3.72 2ct1A1 SER 76 H -0.00 0.16 0.06 -0.55 8.46 8.13 2ct1A1 SER 76 HA -0.01 0.15 0.66 -0.75 4.49 4.54 2ct1A1 SER 76 HB2 -0.00 -0.02 0.21 -0.04 3.95 4.09 2ct1A1 SER 76 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 2ct1A1 GLY 77 H -0.00 0.48 0.01 -0.55 8.43 8.37 2ct1A1 GLY 77 HA2 -0.00 0.06 0.13 -0.51 4.01 3.69 2ct1A1 GLY 77 HA3 -0.00 0.15 0.37 -0.51 4.01 4.01