============================================================================= 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. TYR 20 0.840 -15.925 -5.888 -6.551 -99.200 -91.000 PHE 21 1.000 -16.775 -0.553 2.678 -99.200 -91.000 TRP 32 1.040 -3.323 0.091 -4.760 -99.200 -91.000 TRP6 32 1.020 -1.571 -0.308 -6.289 -99.200 -91.000 HIS 33 0.900 -9.068 -6.446 -5.773 -99.200 -91.000 PHE 35 1.000 -7.322 -11.764 -0.237 -99.200 -91.000 HIS 51 0.900 3.442 0.311 -2.241 -99.200 -91.000 HIS 54 0.900 9.941 -0.619 -12.745 -99.200 -91.000 PHE 59 1.000 8.402 -3.881 -8.719 -99.200 -91.000 HIS 61 0.900 10.859 3.292 0.430 -99.200 -91.000 TYR 65 0.840 12.417 2.851 -7.274 -99.200 -91.000 PHE 69 1.000 12.936 2.849 -11.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cu8A12 GLY 1 HA2 0.00 -0.03 0.21 -0.51 4.01 3.68 2cu8A12 GLY 1 HA3 0.00 -0.06 0.15 -0.51 4.01 3.60 2cu8A12 SER 2 H 0.00 0.17 0.13 -0.55 8.46 8.21 2cu8A12 SER 2 HA 0.00 0.21 0.93 -0.75 4.49 4.88 2cu8A12 SER 2 HB2 0.00 0.02 -0.05 -0.04 3.95 3.87 2cu8A12 SER 2 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2cu8A12 SER 3 H 0.00 0.22 0.10 -0.55 8.46 8.24 2cu8A12 SER 3 HA 0.00 0.05 0.57 -0.75 4.49 4.36 2cu8A12 SER 3 HB2 0.00 0.14 -0.36 -0.04 3.95 3.69 2cu8A12 SER 3 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 2cu8A12 GLY 4 H 0.00 0.19 0.05 -0.55 8.43 8.12 2cu8A12 GLY 4 HA2 0.00 0.23 0.81 -0.51 4.01 4.54 2cu8A12 GLY 4 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 2cu8A12 SER 5 H 0.00 0.19 -0.44 -0.55 8.46 7.67 2cu8A12 SER 5 HA 0.01 0.15 0.85 -0.75 4.49 4.75 2cu8A12 SER 5 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 2cu8A12 SER 5 HB3 0.01 0.04 -0.05 -0.04 3.93 3.89 2cu8A12 SER 6 H 0.01 0.22 0.14 -0.55 8.46 8.29 2cu8A12 SER 6 HA 0.01 0.18 0.92 -0.75 4.49 4.84 2cu8A12 SER 6 HB2 0.01 0.06 -0.12 -0.04 3.95 3.85 2cu8A12 SER 6 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 2cu8A12 GLY 7 H 0.02 0.21 -0.02 -0.55 8.43 8.09 2cu8A12 GLY 7 HA2 0.05 0.16 0.74 -0.51 4.01 4.45 2cu8A12 GLY 7 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 2cu8A12 MET 8 H 0.03 0.18 -0.12 -0.55 8.47 8.02 2cu8A12 MET 8 HA 0.01 0.22 0.94 -0.75 4.52 4.94 2cu8A12 MET 8 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 2cu8A12 MET 8 HB3 0.01 0.05 -0.01 -0.04 2.03 2.03 2cu8A12 MET 8 HG2 0.01 -0.12 -0.01 -0.04 2.63 2.48 2cu8A12 MET 8 HG3 0.02 0.03 0.13 -0.04 2.56 2.69 2cu8A12 MET 8 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2cu8A12 ALA 9 H 0.01 0.35 -0.03 -0.55 8.40 8.18 2cu8A12 ALA 9 HA 0.01 0.05 0.40 -0.75 4.34 4.05 2cu8A12 ALA 9 HB3 0.06 0.04 -0.06 -0.04 1.41 1.40 2cu8A12 SER 10 H -0.00 0.10 0.11 -0.55 8.46 8.13 2cu8A12 SER 10 HA -0.05 -0.01 0.38 -0.75 4.49 4.06 2cu8A12 SER 10 HB2 -0.05 0.02 0.12 -0.04 3.95 4.00 2cu8A12 SER 10 HB3 -0.08 0.09 0.09 -0.04 3.93 3.99 2cu8A12 LYS 11 H -0.09 0.05 0.19 -0.55 8.42 8.03 2cu8A12 LYS 11 HA -0.09 0.25 0.66 -0.75 4.32 4.39 2cu8A12 LYS 11 HB2 -0.08 -0.04 0.02 -0.04 1.87 1.73 2cu8A12 LYS 11 HB3 -0.08 -0.06 -0.11 -0.04 1.79 1.50 2cu8A12 LYS 11 HG2 -0.03 0.01 -0.36 -0.04 1.46 1.04 2cu8A12 LYS 11 HG3 -0.03 0.13 -0.23 -0.04 1.46 1.29 2cu8A12 LYS 11 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 2cu8A12 LYS 11 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.60 2cu8A12 LYS 11 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.92 2cu8A12 LYS 11 HE3 -0.04 -0.07 -0.03 -0.04 2.99 2.80 2cu8A12 CYS 12 H -0.09 0.15 0.22 -0.55 8.50 8.23 2cu8A12 CYS 12 HA -0.32 0.46 1.03 -0.75 4.58 4.99 2cu8A12 CYS 12 HB2 -0.15 0.17 0.03 -0.04 2.97 2.98 2cu8A12 CYS 12 HB3 0.02 -0.31 0.23 -0.04 2.97 2.88 2cu8A12 PRO 13 HA -0.19 0.11 0.37 -0.51 4.44 4.21 2cu8A12 PRO 13 HB2 -0.39 0.13 0.14 -0.04 2.28 2.11 2cu8A12 PRO 13 HB3 -0.42 0.02 0.11 -0.04 2.02 1.69 2cu8A12 PRO 13 HG2 -2.41 0.02 -0.04 -0.04 2.03 -0.45 2cu8A12 PRO 13 HG3 -1.76 0.05 0.02 -0.04 2.03 0.30 2cu8A12 PRO 13 HD2 -0.82 0.08 0.28 -0.04 3.68 3.17 2cu8A12 PRO 13 HD3 -0.68 0.28 0.24 -0.04 3.65 3.45 2cu8A12 LYS 14 H -0.07 -0.21 -0.96 -0.55 8.42 6.63 2cu8A12 LYS 14 HA 0.09 0.33 0.91 -0.75 4.32 4.89 2cu8A12 LYS 14 HB2 0.33 0.02 -0.08 -0.04 1.87 2.09 2cu8A12 LYS 14 HB3 0.17 -0.18 0.06 -0.04 1.79 1.79 2cu8A12 LYS 14 HG2 0.12 -0.08 -0.02 -0.04 1.46 1.44 2cu8A12 LYS 14 HG3 0.08 0.06 -0.10 -0.04 1.46 1.46 2cu8A12 LYS 14 HD2 0.21 -0.08 -0.05 -0.04 1.69 1.73 2cu8A12 LYS 14 HD3 0.06 0.21 0.07 -0.04 1.68 1.98 2cu8A12 LYS 14 HE2 0.10 0.06 0.11 -0.04 2.99 3.22 2cu8A12 LYS 14 HE3 0.03 -0.02 0.07 -0.04 2.99 3.03 2cu8A12 CYS 15 H 0.05 -0.09 0.08 -0.55 8.50 8.00 2cu8A12 CYS 15 HA 0.02 0.31 0.85 -0.75 4.58 5.01 2cu8A12 CYS 15 HB2 0.01 0.06 0.10 -0.04 2.97 3.09 2cu8A12 CYS 15 HB3 0.03 0.05 -0.03 -0.04 2.97 2.98 2cu8A12 ASP 16 H -0.02 0.23 0.05 -0.55 8.40 8.11 2cu8A12 ASP 16 HA -0.05 0.12 0.38 -0.75 4.63 4.33 2cu8A12 ASP 16 HB2 -0.02 0.01 -0.16 -0.04 2.71 2.51 2cu8A12 ASP 16 HB3 -0.01 0.15 0.05 -0.04 2.70 2.85 2cu8A12 LYS 17 H 0.01 -0.05 -0.02 -0.55 8.42 7.79 2cu8A12 LYS 17 HA 0.01 0.29 0.92 -0.75 4.32 4.78 2cu8A12 LYS 17 HB2 0.11 -0.12 -0.10 -0.04 1.87 1.72 2cu8A12 LYS 17 HB3 0.04 0.03 -0.00 -0.04 1.79 1.81 2cu8A12 LYS 17 HG2 0.02 0.08 -0.07 -0.04 1.46 1.45 2cu8A12 LYS 17 HG3 0.02 0.21 -0.31 -0.04 1.46 1.33 2cu8A12 LYS 17 HD2 -0.04 -0.08 -0.06 -0.04 1.69 1.47 2cu8A12 LYS 17 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2cu8A12 LYS 17 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2cu8A12 LYS 17 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2cu8A12 THR 18 H 0.02 0.15 0.09 -0.55 8.28 7.99 2cu8A12 THR 18 HA -0.06 0.39 0.52 -0.75 4.39 4.49 2cu8A12 THR 18 HB 0.24 -0.06 0.09 -0.04 4.32 4.56 2cu8A12 THR 18 HG23 0.16 0.00 -0.31 -0.04 1.22 1.03 2cu8A12 VAL 19 H -0.19 0.53 0.16 -0.55 8.24 8.19 2cu8A12 VAL 19 HA -0.59 -0.02 0.41 -0.75 4.13 3.18 2cu8A12 VAL 19 HB -0.21 0.01 -0.07 -0.04 2.12 1.81 2cu8A12 VAL 19 HG13 -0.27 -0.01 -0.38 -0.04 0.97 0.27 2cu8A12 VAL 19 HG23 -0.48 0.01 -0.35 -0.04 0.95 0.10 2cu8A12 TYR 20 H -0.50 0.13 0.12 -0.55 8.29 7.49 2cu8A12 TYR 20 HA 0.05 0.22 0.75 -0.75 4.56 4.83 2cu8A12 TYR 20 HB2 0.07 -0.13 0.05 -0.04 3.06 3.00 2cu8A12 TYR 20 HB3 0.08 0.04 0.09 -0.04 2.98 3.14 2cu8A12 TYR 20 HD2 0.07 -0.04 -0.14 -0.04 7.15 7.00 2cu8A12 TYR 20 HE2 0.06 -0.04 -0.03 -0.04 6.85 6.80 2cu8A12 PHE 21 H 0.30 0.22 0.14 -0.55 8.34 8.45 2cu8A12 PHE 21 HA 0.03 0.10 0.32 -0.75 4.62 4.32 2cu8A12 PHE 21 HB2 0.03 0.04 0.13 -0.04 3.15 3.31 2cu8A12 PHE 21 HB3 0.05 -0.04 0.11 -0.04 3.06 3.15 2cu8A12 PHE 21 HD2 0.03 -0.02 -0.04 -0.04 7.28 7.20 2cu8A12 PHE 21 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 2cu8A12 PHE 21 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2cu8A12 ALA 22 H 0.17 -0.04 -0.63 -0.55 8.40 7.34 2cu8A12 ALA 22 HA -0.24 0.09 0.38 -0.75 4.34 3.82 2cu8A12 ALA 22 HB3 0.10 -0.01 0.02 -0.04 1.41 1.49 2cu8A12 GLU 23 H 0.03 0.33 -0.09 -0.55 8.60 8.32 2cu8A12 GLU 23 HA -0.08 0.23 0.84 -0.75 4.29 4.53 2cu8A12 GLU 23 HB2 0.13 -0.02 0.06 -0.04 2.09 2.22 2cu8A12 GLU 23 HB3 0.08 -0.23 0.21 -0.04 1.99 2.01 2cu8A12 GLU 23 HG2 0.07 0.13 -0.26 -0.04 2.34 2.23 2cu8A12 GLU 23 HG3 0.18 -0.03 -0.06 -0.04 2.34 2.39 2cu8A12 LYS 24 H -0.11 0.19 -0.39 -0.55 8.42 7.55 2cu8A12 LYS 24 HA -0.09 0.04 0.33 -0.75 4.32 3.85 2cu8A12 LYS 24 HB2 0.02 -0.07 -0.47 -0.04 1.87 1.31 2cu8A12 LYS 24 HB3 0.00 0.08 0.08 -0.04 1.79 1.91 2cu8A12 LYS 24 HG2 0.06 -0.02 -0.26 -0.04 1.46 1.20 2cu8A12 LYS 24 HG3 0.01 -0.01 -0.20 -0.04 1.46 1.23 2cu8A12 LYS 24 HD2 0.05 -0.01 -0.12 -0.04 1.69 1.58 2cu8A12 LYS 24 HD3 0.07 0.02 -0.17 -0.04 1.68 1.55 2cu8A12 LYS 24 HE2 0.17 -0.04 -0.03 -0.04 2.99 3.05 2cu8A12 LYS 24 HE3 0.30 0.02 -0.01 -0.04 2.99 3.26 2cu8A12 VAL 25 H -0.00 0.37 0.26 -0.55 8.24 8.32 2cu8A12 VAL 25 HA -0.00 0.14 0.91 -0.75 4.13 4.42 2cu8A12 VAL 25 HB -0.04 0.03 -0.21 -0.04 2.12 1.86 2cu8A12 VAL 25 HG13 0.06 -0.07 -0.20 -0.04 0.97 0.72 2cu8A12 VAL 25 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.77 2cu8A12 SER 26 H 0.03 0.15 0.13 -0.55 8.46 8.22 2cu8A12 SER 26 HA 0.13 0.34 0.64 -0.75 4.49 4.85 2cu8A12 SER 26 HB2 0.05 -0.08 0.04 -0.04 3.95 3.92 2cu8A12 SER 26 HB3 0.05 0.02 0.08 -0.04 3.93 4.04 2cu8A12 SER 27 H 0.20 0.25 0.17 -0.55 8.46 8.53 2cu8A12 SER 27 HA -0.06 0.01 0.31 -0.75 4.49 4.00 2cu8A12 SER 27 HB2 -0.20 0.24 -0.43 -0.04 3.95 3.52 2cu8A12 SER 27 HB3 -0.73 0.02 -0.11 -0.04 3.93 3.06 2cu8A12 LEU 28 H -0.08 0.15 0.11 -0.55 8.37 8.00 2cu8A12 LEU 28 HA -0.04 0.06 0.31 -0.75 4.35 3.92 2cu8A12 LEU 28 HB2 0.11 0.11 -0.43 -0.04 1.64 1.40 2cu8A12 LEU 28 HB3 0.12 0.06 0.19 -0.04 1.64 1.96 2cu8A12 LEU 28 HG -0.16 0.04 0.05 -0.04 1.64 1.52 2cu8A12 LEU 28 HD13 -0.86 -0.07 -0.05 -0.04 0.93 -0.08 2cu8A12 LEU 28 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.67 2cu8A12 GLY 29 H 0.06 -0.04 -0.30 -0.55 8.43 7.61 2cu8A12 GLY 29 HA2 0.06 -0.01 0.25 -0.51 4.01 3.80 2cu8A12 GLY 29 HA3 0.05 0.10 0.43 -0.51 4.01 4.08 2cu8A12 LYS 30 H 0.22 -0.07 -0.12 -0.55 8.42 7.89 2cu8A12 LYS 30 HA 0.01 0.13 0.58 -0.75 4.32 4.29 2cu8A12 LYS 30 HB2 0.46 0.17 -0.17 -0.04 1.87 2.29 2cu8A12 LYS 30 HB3 -0.40 -0.07 0.04 -0.04 1.79 1.32 2cu8A12 LYS 30 HG2 -0.13 -0.06 0.11 -0.04 1.46 1.35 2cu8A12 LYS 30 HG3 0.04 0.28 -0.18 -0.04 1.46 1.56 2cu8A12 LYS 30 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2cu8A12 LYS 30 HD3 0.11 -0.00 -0.08 -0.04 1.68 1.67 2cu8A12 LYS 30 HE2 -0.42 -0.02 0.01 -0.04 2.99 2.52 2cu8A12 LYS 30 HE3 -0.57 -0.00 0.03 -0.04 2.99 2.41 2cu8A12 ASP 31 H -0.24 0.22 0.13 -0.55 8.40 7.96 2cu8A12 ASP 31 HA 0.12 0.30 0.96 -0.75 4.63 5.25 2cu8A12 ASP 31 HB2 -0.13 0.03 0.11 -0.04 2.71 2.67 2cu8A12 ASP 31 HB3 -0.07 -0.00 -0.05 -0.04 2.70 2.54 2cu8A12 TRP 32 H 0.40 0.64 0.24 -0.55 7.97 8.70 2cu8A12 TRP 32 HA -0.12 0.12 0.94 -0.75 4.62 4.80 2cu8A12 TRP 32 HB2 -0.04 0.13 0.00 -0.04 3.23 3.27 2cu8A12 TRP 32 HB3 -0.03 -0.15 0.12 -0.04 3.23 3.12 2cu8A12 TRP 32 HD1 -0.03 0.22 -0.23 -0.04 7.22 7.14 2cu8A12 TRP 32 HE1 0.00 0.39 -0.10 -0.04 10.20 10.45 2cu8A12 TRP 32 HE3 -0.01 -0.09 -0.12 -0.04 7.59 7.33 2cu8A12 TRP 32 HZ2 0.04 0.04 -0.13 -0.04 7.44 7.35 2cu8A12 TRP 32 HZ3 -0.00 0.20 -0.10 -0.04 7.13 7.19 2cu8A12 TRP 32 HH2 0.06 0.04 -0.11 -0.04 7.19 7.15 2cu8A12 HIS 33 H 0.27 0.01 0.15 -0.55 8.41 8.30 2cu8A12 HIS 33 HA -0.03 0.45 0.83 -0.75 4.63 5.14 2cu8A12 HIS 33 HB2 0.06 -0.03 0.06 -0.04 3.26 3.32 2cu8A12 HIS 33 HB3 0.01 -0.18 0.10 -0.04 3.20 3.09 2cu8A12 HIS 33 HD2 -0.04 -0.00 0.03 -0.04 6.97 6.91 2cu8A12 HIS 33 HE1 -0.14 -0.00 -0.28 -0.04 7.75 7.29 2cu8A12 LYS 34 H -0.09 0.17 0.19 -0.55 8.42 8.14 2cu8A12 LYS 34 HA -0.20 0.20 0.63 -0.75 4.32 4.20 2cu8A12 LYS 34 HB2 -0.88 -0.04 0.11 -0.04 1.87 1.02 2cu8A12 LYS 34 HB3 -0.62 0.04 0.08 -0.04 1.79 1.26 2cu8A12 LYS 34 HG2 -0.20 0.03 0.02 -0.04 1.46 1.26 2cu8A12 LYS 34 HG3 -0.17 0.06 -0.06 -0.04 1.46 1.25 2cu8A12 LYS 34 HD2 -0.15 -0.07 0.10 -0.04 1.69 1.53 2cu8A12 LYS 34 HD3 -0.25 -0.03 0.03 -0.04 1.68 1.39 2cu8A12 LYS 34 HE2 -0.13 0.04 -0.03 -0.04 2.99 2.82 2cu8A12 LYS 34 HE3 -0.11 0.15 0.11 -0.04 2.99 3.10 2cu8A12 PHE 35 H -0.11 -0.01 -0.13 -0.55 8.34 7.53 2cu8A12 PHE 35 HA -0.00 0.30 0.78 -0.75 4.62 4.95 2cu8A12 PHE 35 HB2 -0.03 -0.02 0.02 -0.04 3.15 3.08 2cu8A12 PHE 35 HB3 -0.02 0.07 0.11 -0.04 3.06 3.19 2cu8A12 PHE 35 HD2 -0.02 0.03 -0.05 -0.04 7.28 7.20 2cu8A12 PHE 35 HE2 0.00 0.02 -0.04 -0.04 7.38 7.32 2cu8A12 PHE 35 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 2cu8A12 CYS 36 H 0.07 0.07 -0.49 -0.55 8.50 7.60 2cu8A12 CYS 36 HA 0.09 0.30 0.85 -0.75 4.58 5.07 2cu8A12 CYS 36 HB2 0.24 -0.16 0.06 -0.04 2.97 3.07 2cu8A12 CYS 36 HB3 0.23 0.05 -0.06 -0.04 2.97 3.15 2cu8A12 LEU 37 H 0.02 0.11 -0.08 -0.55 8.37 7.87 2cu8A12 LEU 37 HA -0.22 0.03 0.27 -0.75 4.35 3.67 2cu8A12 LEU 37 HB2 -0.14 0.07 0.07 -0.04 1.64 1.59 2cu8A12 LEU 37 HB3 -0.14 0.06 0.10 -0.04 1.64 1.61 2cu8A12 LEU 37 HG -0.38 -0.04 -0.26 -0.04 1.64 0.92 2cu8A12 LEU 37 HD13 -0.68 -0.02 -0.13 -0.04 0.93 0.06 2cu8A12 LEU 37 HD23 -0.17 0.03 -0.38 -0.04 0.89 0.32 2cu8A12 LYS 38 H -0.14 0.46 0.39 -0.55 8.42 8.58 2cu8A12 LYS 38 HA -0.14 0.04 0.56 -0.75 4.32 4.03 2cu8A12 LYS 38 HB2 -0.04 0.09 -0.21 -0.04 1.87 1.67 2cu8A12 LYS 38 HB3 -0.05 0.04 -0.19 -0.04 1.79 1.54 2cu8A12 LYS 38 HG2 -0.04 0.14 -0.62 -0.04 1.46 0.89 2cu8A12 LYS 38 HG3 -0.00 -0.01 -0.29 -0.04 1.46 1.12 2cu8A12 LYS 38 HD2 -0.04 0.03 -0.44 -0.04 1.69 1.20 2cu8A12 LYS 38 HD3 -0.06 -0.02 -0.13 -0.04 1.68 1.42 2cu8A12 LYS 38 HE2 0.00 0.02 -0.12 -0.04 2.99 2.86 2cu8A12 LYS 38 HE3 -0.01 -0.09 -0.12 -0.04 2.99 2.72 2cu8A12 CYS 39 H -0.15 0.29 0.04 -0.55 8.50 8.13 2cu8A12 CYS 39 HA -0.33 0.24 0.31 -0.75 4.58 4.05 2cu8A12 CYS 39 HB2 -0.10 0.18 0.15 -0.04 2.97 3.16 2cu8A12 CYS 39 HB3 -0.05 -0.29 0.13 -0.04 2.97 2.72 2cu8A12 GLU 40 H -0.54 0.32 0.29 -0.55 8.60 8.13 2cu8A12 GLU 40 HA -0.05 0.27 0.80 -0.75 4.29 4.56 2cu8A12 GLU 40 HB2 -0.22 0.07 0.10 -0.04 2.09 2.00 2cu8A12 GLU 40 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.93 2cu8A12 GLU 40 HG2 0.12 0.02 0.05 -0.04 2.34 2.49 2cu8A12 GLU 40 HG3 0.14 -0.02 0.09 -0.04 2.34 2.51 2cu8A12 ARG 41 H 0.10 -0.16 0.04 -0.55 8.46 7.89 2cu8A12 ARG 41 HA 0.15 0.32 0.86 -0.75 4.34 4.92 2cu8A12 ARG 41 HB2 0.39 0.08 0.03 -0.04 1.90 2.36 2cu8A12 ARG 41 HB3 0.26 -0.21 0.15 -0.04 1.80 1.95 2cu8A12 ARG 41 HG2 0.09 0.01 -0.21 -0.04 1.67 1.53 2cu8A12 ARG 41 HG3 0.10 0.09 0.01 -0.04 1.67 1.83 2cu8A12 ARG 41 HD2 0.07 0.07 -0.01 -0.04 3.22 3.31 2cu8A12 ARG 41 HD3 0.10 -0.16 -0.02 -0.04 3.22 3.11 2cu8A12 CYS 42 H 0.09 -0.09 0.10 -0.55 8.50 8.05 2cu8A12 CYS 42 HA 0.04 0.27 0.66 -0.75 4.58 4.80 2cu8A12 CYS 42 HB2 0.03 0.10 0.07 -0.04 2.97 3.13 2cu8A12 CYS 42 HB3 0.06 -0.05 0.06 -0.04 2.97 3.00 2cu8A12 SER 43 H 0.00 -0.19 -0.35 -0.55 8.46 7.38 2cu8A12 SER 43 HA -0.03 0.37 0.16 -0.75 4.49 4.24 2cu8A12 SER 43 HB2 0.01 0.08 -0.52 -0.04 3.95 3.48 2cu8A12 SER 43 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.01 2cu8A12 LYS 44 H -0.03 -0.15 -0.21 -0.55 8.42 7.47 2cu8A12 LYS 44 HA -0.01 0.24 0.83 -0.75 4.32 4.62 2cu8A12 LYS 44 HB2 0.00 0.06 -0.08 -0.04 1.87 1.80 2cu8A12 LYS 44 HB3 -0.01 -0.12 -0.01 -0.04 1.79 1.61 2cu8A12 LYS 44 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2cu8A12 LYS 44 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 2cu8A12 LYS 44 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 2cu8A12 LYS 44 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 2cu8A12 LYS 44 HE2 -0.00 -0.00 0.05 -0.04 2.99 3.00 2cu8A12 LYS 44 HE3 -0.01 -0.17 0.15 -0.04 2.99 2.92 2cu8A12 THR 45 H -0.02 0.12 0.14 -0.55 8.28 7.97 2cu8A12 THR 45 HA -0.05 0.09 0.40 -0.75 4.39 4.08 2cu8A12 THR 45 HB -0.02 -0.05 0.11 -0.04 4.32 4.32 2cu8A12 THR 45 HG23 -0.03 0.00 0.00 -0.04 1.22 1.15 2cu8A12 LEU 46 H -0.08 0.27 0.21 -0.55 8.37 8.22 2cu8A12 LEU 46 HA -0.06 0.17 0.83 -0.75 4.35 4.54 2cu8A12 LEU 46 HB2 -0.23 0.07 -0.15 -0.04 1.64 1.29 2cu8A12 LEU 46 HB3 -0.16 -0.09 0.06 -0.04 1.64 1.41 2cu8A12 LEU 46 HG -0.13 0.28 -0.33 -0.04 1.64 1.42 2cu8A12 LEU 46 HD13 -0.35 -0.04 -0.24 -0.04 0.93 0.26 2cu8A12 LEU 46 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 2cu8A12 THR 47 H -0.04 0.15 0.08 -0.55 8.28 7.93 2cu8A12 THR 47 HA -0.05 0.29 0.93 -0.75 4.39 4.80 2cu8A12 THR 47 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 2cu8A12 THR 47 HG23 -0.03 0.02 -0.21 -0.04 1.22 0.96 2cu8A12 PRO 48 HA -0.12 -0.04 0.42 -0.51 4.44 4.19 2cu8A12 PRO 48 HB2 -0.05 0.32 0.21 -0.04 2.28 2.72 2cu8A12 PRO 48 HB3 -0.09 -0.01 0.05 -0.04 2.02 1.92 2cu8A12 PRO 48 HG2 -0.04 0.02 0.16 -0.04 2.03 2.13 2cu8A12 PRO 48 HG3 -0.06 0.05 0.10 -0.04 2.03 2.08 2cu8A12 PRO 48 HD2 -0.05 0.09 0.18 -0.04 3.68 3.86 2cu8A12 PRO 48 HD3 -0.07 0.20 0.16 -0.04 3.65 3.90 2cu8A12 GLY 49 H -0.11 0.12 0.32 -0.55 8.43 8.22 2cu8A12 GLY 49 HA2 -0.13 -0.24 0.38 -0.51 4.01 3.50 2cu8A12 GLY 49 HA3 -0.06 0.28 0.96 -0.51 4.01 4.68 2cu8A12 GLY 50 H -0.19 0.03 0.13 -0.55 8.43 7.85 2cu8A12 GLY 50 HA2 -0.07 0.07 0.39 -0.51 4.01 3.89 2cu8A12 GLY 50 HA3 -0.03 0.10 0.42 -0.51 4.01 3.99 2cu8A12 HIS 51 H -0.39 0.23 0.21 -0.55 8.41 7.92 2cu8A12 HIS 51 HA -0.34 0.07 0.54 -0.75 4.63 4.15 2cu8A12 HIS 51 HB2 -0.19 -0.05 0.04 -0.04 3.26 3.03 2cu8A12 HIS 51 HB3 -0.16 0.11 -0.15 -0.04 3.20 2.95 2cu8A12 HIS 51 HD2 -0.25 0.25 -0.05 -0.04 6.97 6.88 2cu8A12 HIS 51 HE1 -0.43 0.05 -0.22 -0.04 7.75 7.11 2cu8A12 ALA 52 H -0.14 0.15 0.09 -0.55 8.40 7.95 2cu8A12 ALA 52 HA -0.17 0.15 0.77 -0.75 4.34 4.34 2cu8A12 ALA 52 HB3 -0.32 0.06 0.07 -0.04 1.41 1.19 2cu8A12 GLU 53 H 0.06 0.24 0.19 -0.55 8.60 8.55 2cu8A12 GLU 53 HA 0.34 0.16 0.77 -0.75 4.29 4.81 2cu8A12 GLU 53 HB2 0.29 0.01 -0.21 -0.04 2.09 2.15 2cu8A12 GLU 53 HB3 0.20 0.01 -0.28 -0.04 1.99 1.88 2cu8A12 GLU 53 HG2 0.22 -0.05 -0.27 -0.04 2.34 2.20 2cu8A12 GLU 53 HG3 0.18 0.05 -0.09 -0.04 2.34 2.44 2cu8A12 HIS 54 H 0.55 0.71 0.00 -0.55 8.41 9.13 2cu8A12 HIS 54 HA 0.35 0.07 0.70 -0.75 4.63 5.00 2cu8A12 HIS 54 HB2 0.53 0.08 -0.08 -0.04 3.26 3.75 2cu8A12 HIS 54 HB3 0.16 0.01 -0.02 -0.04 3.20 3.31 2cu8A12 HIS 54 HD2 0.17 -0.03 -0.03 -0.04 6.97 7.04 2cu8A12 HIS 54 HE1 -0.25 0.01 -0.02 -0.04 7.75 7.45 2cu8A12 ASP 55 H 0.17 0.17 0.09 -0.55 8.40 8.28 2cu8A12 ASP 55 HA 0.00 0.05 0.34 -0.75 4.63 4.27 2cu8A12 ASP 55 HB2 -0.59 -0.03 -0.24 -0.04 2.71 1.81 2cu8A12 ASP 55 HB3 -0.17 0.16 0.39 -0.04 2.70 3.04 2cu8A12 GLY 56 H 0.17 0.01 -0.19 -0.55 8.43 7.87 2cu8A12 GLY 56 HA2 0.17 -0.03 0.28 -0.51 4.01 3.92 2cu8A12 GLY 56 HA3 0.09 0.23 0.59 -0.51 4.01 4.41 2cu8A12 LYS 57 H 0.20 0.22 -0.94 -0.55 8.42 7.34 2cu8A12 LYS 57 HA 0.06 0.20 0.70 -0.75 4.32 4.53 2cu8A12 LYS 57 HB2 0.34 0.10 0.09 -0.04 1.87 2.37 2cu8A12 LYS 57 HB3 -0.32 -0.03 -0.01 -0.04 1.79 1.39 2cu8A12 LYS 57 HG2 0.08 -0.03 0.04 -0.04 1.46 1.51 2cu8A12 LYS 57 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 2cu8A12 LYS 57 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 2cu8A12 LYS 57 HD3 0.10 -0.08 -0.15 -0.04 1.68 1.51 2cu8A12 LYS 57 HE2 0.11 -0.01 0.07 -0.04 2.99 3.13 2cu8A12 LYS 57 HE3 0.08 -0.05 0.04 -0.04 2.99 3.02 2cu8A12 PRO 58 HA -0.02 0.18 0.52 -0.51 4.44 4.61 2cu8A12 PRO 58 HB2 -0.57 -0.08 -0.19 -0.04 2.28 1.41 2cu8A12 PRO 58 HB3 -0.61 0.03 -0.04 -0.04 2.02 1.37 2cu8A12 PRO 58 HG2 -0.36 0.07 -0.22 -0.04 2.03 1.49 2cu8A12 PRO 58 HG3 -0.34 -0.02 -0.06 -0.04 2.03 1.57 2cu8A12 PRO 58 HD2 -0.17 0.15 0.21 -0.04 3.68 3.83 2cu8A12 PRO 58 HD3 0.06 0.25 0.18 -0.04 3.65 4.09 2cu8A12 PHE 59 H 0.11 0.76 0.14 -0.55 8.34 8.80 2cu8A12 PHE 59 HA 0.03 -0.12 0.70 -0.75 4.62 4.48 2cu8A12 PHE 59 HB2 0.25 0.04 -0.13 -0.04 3.15 3.28 2cu8A12 PHE 59 HB3 0.15 -0.08 -0.11 -0.04 3.06 2.97 2cu8A12 PHE 59 HD2 0.18 -0.16 -0.08 -0.04 7.28 7.17 2cu8A12 PHE 59 HE2 0.10 0.13 -0.03 -0.04 7.38 7.54 2cu8A12 PHE 59 HZ 0.08 0.05 -0.03 -0.04 7.32 7.37 2cu8A12 CYS 60 H 0.10 0.04 0.12 -0.55 8.50 8.21 2cu8A12 CYS 60 HA -0.01 0.09 0.40 -0.75 4.58 4.31 2cu8A12 CYS 60 HB2 0.10 -0.12 0.01 -0.04 2.97 2.91 2cu8A12 CYS 60 HB3 0.06 0.06 0.18 -0.04 2.97 3.23 2cu8A12 HIS 61 H 0.06 0.18 0.22 -0.55 8.41 8.33 2cu8A12 HIS 61 HA -0.03 0.13 0.47 -0.75 4.63 4.44 2cu8A12 HIS 61 HB2 0.00 -0.00 0.19 -0.04 3.26 3.41 2cu8A12 HIS 61 HB3 -0.01 0.06 0.01 -0.04 3.20 3.21 2cu8A12 HIS 61 HD2 -0.02 0.03 0.06 -0.04 6.97 7.00 2cu8A12 HIS 61 HE1 -0.11 0.03 -0.07 -0.04 7.75 7.56 2cu8A12 LYS 62 H 0.14 0.19 -0.07 -0.55 8.42 8.13 2cu8A12 LYS 62 HA 0.13 -0.16 -0.08 -0.75 4.32 3.46 2cu8A12 LYS 62 HB2 0.08 0.05 0.03 -0.04 1.87 1.99 2cu8A12 LYS 62 HB3 0.12 0.21 0.19 -0.04 1.79 2.27 2cu8A12 LYS 62 HG2 0.06 0.10 -0.19 -0.04 1.46 1.40 2cu8A12 LYS 62 HG3 0.11 -0.22 -0.44 -0.04 1.46 0.87 2cu8A12 LYS 62 HD2 0.03 0.02 -0.09 -0.04 1.69 1.60 2cu8A12 LYS 62 HD3 0.05 -0.00 -0.34 -0.04 1.68 1.35 2cu8A12 LYS 62 HE2 0.04 0.01 -0.07 -0.04 2.99 2.93 2cu8A12 LYS 62 HE3 0.02 0.03 -0.06 -0.04 2.99 2.93 2cu8A12 PRO 63 HA 0.07 0.13 0.31 -0.51 4.44 4.44 2cu8A12 PRO 63 HB2 0.04 0.05 -0.03 -0.04 2.28 2.30 2cu8A12 PRO 63 HB3 0.04 0.10 0.08 -0.04 2.02 2.20 2cu8A12 PRO 63 HG2 0.05 0.03 0.01 -0.04 2.03 2.07 2cu8A12 PRO 63 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 2cu8A12 PRO 63 HD2 0.05 0.10 0.32 -0.04 3.68 4.11 2cu8A12 PRO 63 HD3 0.04 0.16 0.20 -0.04 3.65 4.01 2cu8A12 CYS 64 H 0.09 0.20 -0.30 -0.55 8.50 7.94 2cu8A12 CYS 64 HA 0.10 0.08 0.25 -0.75 4.58 4.26 2cu8A12 CYS 64 HB2 0.16 -0.04 -0.15 -0.04 2.97 2.90 2cu8A12 CYS 64 HB3 0.26 0.03 -0.04 -0.04 2.97 3.18 2cu8A12 TYR 65 H 0.24 0.24 -0.47 -0.55 8.29 7.75 2cu8A12 TYR 65 HA 0.05 0.01 0.30 -0.75 4.56 4.17 2cu8A12 TYR 65 HB2 0.05 0.20 0.03 -0.04 3.06 3.30 2cu8A12 TYR 65 HB3 0.02 0.28 0.08 -0.04 2.98 3.32 2cu8A12 TYR 65 HD2 -0.04 0.01 -0.17 -0.04 7.15 6.90 2cu8A12 TYR 65 HE2 -0.45 0.07 -0.02 -0.04 6.85 6.41 2cu8A12 ALA 66 H 0.20 0.01 -0.24 -0.55 8.40 7.82 2cu8A12 ALA 66 HA 0.13 0.08 0.33 -0.75 4.34 4.12 2cu8A12 ALA 66 HB3 0.08 -0.03 0.12 -0.04 1.41 1.54 2cu8A12 THR 67 H 0.03 0.58 -0.11 -0.55 8.28 8.23 2cu8A12 THR 67 HA -0.02 -0.05 0.28 -0.75 4.39 3.85 2cu8A12 THR 67 HB -0.02 0.07 0.08 -0.04 4.32 4.40 2cu8A12 THR 67 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.02 2cu8A12 LEU 68 H -0.10 0.36 -0.07 -0.55 8.37 8.01 2cu8A12 LEU 68 HA -0.26 -0.07 0.34 -0.75 4.35 3.60 2cu8A12 LEU 68 HB2 -0.25 0.17 0.14 -0.04 1.64 1.66 2cu8A12 LEU 68 HB3 -0.71 -0.05 -0.00 -0.04 1.64 0.83 2cu8A12 LEU 68 HG -0.20 0.06 0.07 -0.04 1.64 1.54 2cu8A12 LEU 68 HD13 -0.73 -0.04 -0.13 -0.04 0.93 -0.01 2cu8A12 LEU 68 HD23 -0.24 -0.02 0.02 -0.04 0.89 0.61 2cu8A12 PHE 69 H -0.07 0.61 -0.54 -0.55 8.34 7.79 2cu8A12 PHE 69 HA -0.26 0.06 0.90 -0.75 4.62 4.56 2cu8A12 PHE 69 HB2 -0.43 0.05 0.14 -0.04 3.15 2.86 2cu8A12 PHE 69 HB3 -0.18 -0.06 0.10 -0.04 3.06 2.87 2cu8A12 PHE 69 HD2 -0.63 0.07 -0.04 -0.04 7.28 6.64 2cu8A12 PHE 69 HE2 -0.42 -0.04 -0.04 -0.04 7.38 6.84 2cu8A12 PHE 69 HZ 0.04 -0.07 0.03 -0.04 7.32 7.28 2cu8A12 GLY 70 H -0.12 0.14 -0.15 -0.55 8.43 7.76 2cu8A12 GLY 70 HA2 -0.00 0.03 0.45 -0.51 4.01 3.98 2cu8A12 GLY 70 HA3 -0.02 0.01 0.39 -0.51 4.01 3.89 2cu8A12 SER 71 H -0.04 0.19 0.11 -0.55 8.46 8.17 2cu8A12 SER 71 HA -0.03 0.05 0.40 -0.75 4.49 4.15 2cu8A12 SER 71 HB2 -0.05 -0.06 0.11 -0.04 3.95 3.92 2cu8A12 SER 71 HB3 -0.03 0.03 -0.04 -0.04 3.93 3.84 2cu8A12 GLY 72 H -0.09 0.06 -0.08 -0.55 8.43 7.78 2cu8A12 GLY 72 HA2 -0.11 0.06 0.35 -0.51 4.01 3.80 2cu8A12 GLY 72 HA3 -0.08 0.10 0.37 -0.51 4.01 3.90 2cu8A12 PRO 73 HA -0.03 0.07 0.42 -0.51 4.44 4.39 2cu8A12 PRO 73 HB2 -0.03 0.02 0.13 -0.04 2.28 2.36 2cu8A12 PRO 73 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.04 2cu8A12 PRO 73 HG2 -0.05 0.04 0.16 -0.04 2.03 2.13 2cu8A12 PRO 73 HG3 -0.05 0.02 0.10 -0.04 2.03 2.06 2cu8A12 PRO 73 HD2 -0.10 0.13 0.18 -0.04 3.68 3.85 2cu8A12 PRO 73 HD3 -0.08 0.05 0.14 -0.04 3.65 3.73 2cu8A12 SER 74 H -0.03 0.37 0.36 -0.55 8.46 8.62 2cu8A12 SER 74 HA -0.02 0.14 0.75 -0.75 4.49 4.60 2cu8A12 SER 74 HB2 -0.03 0.12 -0.07 -0.04 3.95 3.93 2cu8A12 SER 74 HB3 -0.02 -0.09 0.04 -0.04 3.93 3.83 2cu8A12 SER 75 H -0.02 0.25 0.16 -0.55 8.46 8.31 2cu8A12 SER 75 HA -0.01 0.07 0.46 -0.75 4.49 4.25 2cu8A12 SER 75 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 2cu8A12 SER 75 HB3 -0.01 0.23 -0.04 -0.04 3.93 4.07 2cu8A12 GLY 76 H -0.01 0.18 0.06 -0.55 8.43 8.11 2cu8A12 GLY 76 HA2 -0.01 0.14 0.30 -0.51 4.01 3.93 2cu8A12 GLY 76 HA3 -0.01 0.05 0.21 -0.51 4.01 3.76