============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 13 1.040 10.876 -13.517 -8.100 -99.200 -91.000 TRP6 13 1.020 12.535 -12.183 -9.117 -99.200 -91.000 TYR 16 0.840 10.550 -5.525 5.335 -99.200 -91.000 TYR 22 0.840 -2.349 -8.308 11.518 -99.200 -91.000 TRP 41 1.040 18.158 -6.439 -12.538 -99.200 -91.000 TRP6 41 1.020 17.435 -8.675 -12.330 -99.200 -91.000 TRP 46 1.040 2.316 -2.907 -4.526 -99.200 -91.000 TRP6 46 1.020 2.669 -3.265 -2.221 -99.200 -91.000 TYR 83 0.840 -4.166 -2.058 -0.156 -99.200 -91.000 PHE 94 1.000 3.067 -5.322 2.547 -99.200 -91.000 TYR 107 0.840 -23.057 24.329 14.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpcA12 GLY 1 HA2 -0.01 -0.01 0.17 -0.51 4.01 3.65 2cpcA12 GLY 1 HA3 -0.01 -0.07 0.13 -0.51 4.01 3.55 2cpcA12 SER 2 H -0.02 0.20 -0.10 -0.55 8.46 7.99 2cpcA12 SER 2 HA -0.00 0.20 0.88 -0.75 4.49 4.81 2cpcA12 SER 2 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.94 2cpcA12 SER 2 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2cpcA12 SER 3 H -0.02 0.21 -0.08 -0.55 8.46 8.01 2cpcA12 SER 3 HA -0.04 0.01 0.29 -0.75 4.49 3.99 2cpcA12 SER 3 HB2 -0.13 0.24 -0.24 -0.04 3.95 3.78 2cpcA12 SER 3 HB3 -0.13 -0.02 0.29 -0.04 3.93 4.03 2cpcA12 GLY 4 H -0.04 0.03 -0.23 -0.55 8.43 7.65 2cpcA12 GLY 4 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 2cpcA12 GLY 4 HA3 -0.04 0.06 0.46 -0.51 4.01 3.97 2cpcA12 SER 5 H -0.08 0.43 0.35 -0.55 8.46 8.62 2cpcA12 SER 5 HA -0.05 0.18 0.81 -0.75 4.49 4.68 2cpcA12 SER 5 HB2 -0.06 -0.01 0.01 -0.04 3.95 3.85 2cpcA12 SER 5 HB3 -0.04 -0.06 0.05 -0.04 3.93 3.84 2cpcA12 SER 6 H -0.05 0.20 0.01 -0.55 8.46 8.07 2cpcA12 SER 6 HA -0.23 0.04 0.59 -0.75 4.49 4.13 2cpcA12 SER 6 HB2 -0.08 0.03 -0.11 -0.04 3.95 3.75 2cpcA12 SER 6 HB3 -0.11 -0.12 -0.01 -0.04 3.93 3.66 2cpcA12 GLY 7 H -0.06 0.18 0.10 -0.55 8.43 8.10 2cpcA12 GLY 7 HA2 0.05 0.06 0.34 -0.51 4.01 3.95 2cpcA12 GLY 7 HA3 0.07 0.01 0.34 -0.51 4.01 3.92 2cpcA12 THR 8 H 0.29 -0.01 -0.47 -0.55 8.28 7.54 2cpcA12 THR 8 HA 0.85 -0.03 0.18 -0.75 4.39 4.64 2cpcA12 THR 8 HB 0.54 -0.07 0.19 -0.04 4.32 4.93 2cpcA12 THR 8 HG23 0.26 -0.00 -0.02 -0.04 1.22 1.42 2cpcA12 ASP 9 H 0.15 -0.02 -0.49 -0.55 8.40 7.49 2cpcA12 ASP 9 HA 0.05 0.19 0.94 -0.75 4.63 5.06 2cpcA12 ASP 9 HB2 0.04 -0.10 0.01 -0.04 2.71 2.62 2cpcA12 ASP 9 HB3 -0.01 -0.04 -0.05 -0.04 2.70 2.56 2cpcA12 VAL 10 H -0.24 0.34 0.08 -0.55 8.24 7.88 2cpcA12 VAL 10 HA -0.24 0.10 0.51 -0.75 4.13 3.74 2cpcA12 VAL 10 HB -0.66 0.10 -0.35 -0.04 2.12 1.18 2cpcA12 VAL 10 HG13 -1.76 0.01 -0.40 -0.04 0.97 -1.22 2cpcA12 VAL 10 HG23 -0.34 -0.03 -0.07 -0.04 0.95 0.48 2cpcA12 SER 11 H -0.19 0.15 0.06 -0.55 8.46 7.94 2cpcA12 SER 11 HA -0.09 0.10 0.42 -0.75 4.49 4.16 2cpcA12 SER 11 HB2 -0.08 0.02 0.11 -0.04 3.95 3.96 2cpcA12 SER 11 HB3 -0.10 -0.05 0.16 -0.04 3.93 3.90 2cpcA12 SER 12 H -0.15 0.13 -0.06 -0.55 8.46 7.84 2cpcA12 SER 12 HA -0.03 0.14 0.89 -0.75 4.49 4.74 2cpcA12 SER 12 HB2 -0.00 0.09 -0.09 -0.04 3.95 3.91 2cpcA12 SER 12 HB3 -0.03 0.03 -0.10 -0.04 3.93 3.79 2cpcA12 TRP 13 H 0.14 0.15 0.01 -0.55 7.97 7.72 2cpcA12 TRP 13 HA -0.03 0.08 0.33 -0.75 4.62 4.25 2cpcA12 TRP 13 HB2 -0.03 -0.14 0.16 -0.04 3.23 3.19 2cpcA12 TRP 13 HB3 -0.03 0.08 -0.06 -0.04 3.23 3.18 2cpcA12 TRP 13 HD1 -0.00 -0.14 0.08 -0.04 7.22 7.12 2cpcA12 TRP 13 HE1 0.03 0.14 0.00 -0.04 10.20 10.33 2cpcA12 TRP 13 HE3 -0.05 -0.06 -0.05 -0.04 7.59 7.39 2cpcA12 TRP 13 HZ2 0.10 0.18 -0.09 -0.04 7.44 7.59 2cpcA12 TRP 13 HZ3 -0.12 -0.02 -0.15 -0.04 7.13 6.80 2cpcA12 TRP 13 HH2 0.27 -0.05 -0.11 -0.04 7.19 7.26 2cpcA12 ILE 14 H 0.18 -0.01 -0.09 -0.55 8.25 7.78 2cpcA12 ILE 14 HA 0.10 0.16 0.52 -0.75 4.18 4.20 2cpcA12 ILE 14 HB 0.03 -0.03 0.06 -0.04 1.89 1.91 2cpcA12 ILE 14 HG12 -0.02 0.12 -0.10 -0.04 1.49 1.45 2cpcA12 ILE 14 HG13 0.07 -0.20 -0.06 -0.04 1.21 0.98 2cpcA12 ILE 14 HG23 0.01 0.03 -0.18 -0.04 0.93 0.75 2cpcA12 ILE 14 HD13 -0.04 0.04 -0.32 -0.04 0.88 0.52 2cpcA12 VAL 15 H 0.09 0.29 0.31 -0.55 8.24 8.39 2cpcA12 VAL 15 HA 0.04 0.08 0.39 -0.75 4.13 3.88 2cpcA12 VAL 15 HB 0.03 -0.02 -0.07 -0.04 2.12 2.02 2cpcA12 VAL 15 HG13 0.09 -0.00 -0.51 -0.04 0.97 0.50 2cpcA12 VAL 15 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 2cpcA12 TYR 16 H 0.16 0.33 -0.10 -0.55 8.29 8.12 2cpcA12 TYR 16 HA 0.02 -0.06 0.10 -0.75 4.56 3.87 2cpcA12 TYR 16 HB2 0.03 0.15 -0.02 -0.04 3.06 3.18 2cpcA12 TYR 16 HB3 0.04 -0.10 -0.19 -0.04 2.98 2.69 2cpcA12 TYR 16 HD2 0.07 -0.14 -0.28 -0.04 7.15 6.76 2cpcA12 TYR 16 HE2 0.10 0.04 -0.11 -0.04 6.85 6.84 2cpcA12 PRO 17 HA -1.20 0.06 0.33 -0.51 4.44 3.13 2cpcA12 PRO 17 HB2 -0.39 0.03 -0.12 -0.04 2.28 1.75 2cpcA12 PRO 17 HB3 -0.87 0.03 0.08 -0.04 2.02 1.22 2cpcA12 PRO 17 HG2 -0.46 0.05 0.04 -0.04 2.03 1.62 2cpcA12 PRO 17 HG3 -0.36 0.05 0.08 -0.04 2.03 1.76 2cpcA12 PRO 17 HD2 0.06 0.04 0.37 -0.04 3.68 4.11 2cpcA12 PRO 17 HD3 0.08 0.43 0.40 -0.04 3.65 4.52 2cpcA12 SER 18 H -0.17 0.14 0.03 -0.55 8.46 7.92 2cpcA12 SER 18 HA -0.06 0.24 0.77 -0.75 4.49 4.69 2cpcA12 SER 18 HB2 0.01 0.11 0.06 -0.04 3.95 4.10 2cpcA12 SER 18 HB3 -0.01 -0.04 0.22 -0.04 3.93 4.05 2cpcA12 GLY 19 H -0.14 0.37 -0.25 -0.55 8.43 7.86 2cpcA12 GLY 19 HA2 -0.07 0.02 0.28 -0.51 4.01 3.73 2cpcA12 GLY 19 HA3 -0.07 0.15 0.80 -0.51 4.01 4.38 2cpcA12 LYS 20 H -0.04 0.13 0.17 -0.55 8.42 8.12 2cpcA12 LYS 20 HA -0.12 0.18 0.84 -0.75 4.32 4.46 2cpcA12 LYS 20 HB2 0.04 -0.01 0.13 -0.04 1.87 1.98 2cpcA12 LYS 20 HB3 0.13 0.02 -0.05 -0.04 1.79 1.86 2cpcA12 LYS 20 HG2 -0.05 0.00 0.04 -0.04 1.46 1.41 2cpcA12 LYS 20 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 2cpcA12 LYS 20 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2cpcA12 LYS 20 HD3 0.08 0.00 -0.01 -0.04 1.68 1.71 2cpcA12 LYS 20 HE2 0.14 0.01 -0.07 -0.04 2.99 3.02 2cpcA12 LYS 20 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.83 2cpcA12 VAL 21 H -0.09 0.28 0.21 -0.55 8.24 8.08 2cpcA12 VAL 21 HA 0.10 0.14 0.91 -0.75 4.13 4.53 2cpcA12 VAL 21 HB -0.08 0.05 0.16 -0.04 2.12 2.21 2cpcA12 VAL 21 HG13 0.16 -0.01 -0.06 -0.04 0.97 1.02 2cpcA12 VAL 21 HG23 -0.16 0.01 -0.22 -0.04 0.95 0.55 2cpcA12 TYR 22 H 0.27 0.19 0.19 -0.55 8.29 8.39 2cpcA12 TYR 22 HA 0.05 0.16 1.04 -0.75 4.56 5.05 2cpcA12 TYR 22 HB2 0.02 -0.00 0.12 -0.04 3.06 3.15 2cpcA12 TYR 22 HB3 0.03 0.02 -0.03 -0.04 2.98 2.96 2cpcA12 TYR 22 HD2 0.01 -0.08 -0.27 -0.04 7.15 6.76 2cpcA12 TYR 22 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.72 2cpcA12 VAL 23 H 0.05 0.44 0.26 -0.55 8.24 8.44 2cpcA12 VAL 23 HA 0.08 0.09 0.84 -0.75 4.13 4.39 2cpcA12 VAL 23 HB 0.03 0.07 0.09 -0.04 2.12 2.26 2cpcA12 VAL 23 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 2cpcA12 VAL 23 HG23 0.12 0.07 -0.30 -0.04 0.95 0.80 2cpcA12 ALA 24 H 0.05 0.18 0.12 -0.55 8.40 8.21 2cpcA12 ALA 24 HA 0.03 0.20 0.98 -0.75 4.34 4.79 2cpcA12 ALA 24 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 2cpcA12 ALA 25 H 0.01 0.61 0.20 -0.55 8.40 8.67 2cpcA12 ALA 25 HA -0.01 0.21 0.83 -0.75 4.34 4.62 2cpcA12 ALA 25 HB3 -0.03 0.01 -0.15 -0.04 1.41 1.20 2cpcA12 VAL 26 H -0.01 0.17 0.10 -0.55 8.24 7.95 2cpcA12 VAL 26 HA 0.00 0.06 0.94 -0.75 4.13 4.38 2cpcA12 VAL 26 HB -0.00 0.07 -0.13 -0.04 2.12 2.02 2cpcA12 VAL 26 HG13 0.00 0.04 -0.13 -0.04 0.97 0.84 2cpcA12 VAL 26 HG23 -0.00 0.03 -0.31 -0.04 0.95 0.63 2cpcA12 ARG 27 H -0.00 0.57 0.26 -0.55 8.46 8.74 2cpcA12 ARG 27 HA -0.00 -0.10 0.31 -0.75 4.34 3.79 2cpcA12 ARG 27 HB2 -0.00 0.05 0.17 -0.04 1.90 2.08 2cpcA12 ARG 27 HB3 -0.00 0.04 0.19 -0.04 1.80 1.99 2cpcA12 ARG 27 HG2 -0.00 0.07 -0.05 -0.04 1.67 1.64 2cpcA12 ARG 27 HG3 -0.00 -0.08 0.09 -0.04 1.67 1.63 2cpcA12 ARG 27 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.19 2cpcA12 ARG 27 HD3 0.00 -0.03 0.03 -0.04 3.22 3.17 2cpcA12 LEU 28 H -0.01 0.20 0.24 -0.55 8.37 8.25 2cpcA12 LEU 28 HA -0.01 -0.08 0.48 -0.75 4.35 3.97 2cpcA12 LEU 28 HB2 -0.01 0.19 0.27 -0.04 1.64 2.05 2cpcA12 LEU 28 HB3 -0.01 0.02 0.25 -0.04 1.64 1.86 2cpcA12 LEU 28 HG -0.01 -0.18 -0.39 -0.04 1.64 1.03 2cpcA12 LEU 28 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 2cpcA12 LEU 28 HD23 -0.01 0.03 0.06 -0.04 0.89 0.94 2cpcA12 GLU 29 H -0.02 0.13 0.06 -0.55 8.60 8.22 2cpcA12 GLU 29 HA -0.02 0.19 0.77 -0.75 4.29 4.48 2cpcA12 GLU 29 HB2 -0.01 0.01 -0.06 -0.04 2.09 1.98 2cpcA12 GLU 29 HB3 -0.02 -0.10 0.10 -0.04 1.99 1.93 2cpcA12 GLU 29 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.22 2cpcA12 GLU 29 HG3 -0.03 0.14 -0.16 -0.04 2.34 2.25 2cpcA12 ARG 30 H -0.03 0.13 0.13 -0.55 8.46 8.15 2cpcA12 ARG 30 HA -0.05 0.50 0.94 -0.75 4.34 4.98 2cpcA12 ARG 30 HB2 -0.03 0.06 -0.00 -0.04 1.90 1.88 2cpcA12 ARG 30 HB3 -0.03 -0.04 0.15 -0.04 1.80 1.83 2cpcA12 ARG 30 HG2 -0.05 0.08 -0.31 -0.04 1.67 1.35 2cpcA12 ARG 30 HG3 -0.04 -0.02 -0.10 -0.04 1.67 1.47 2cpcA12 ARG 30 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.12 2cpcA12 ARG 30 HD3 -0.03 -0.03 -0.27 -0.04 3.22 2.84 2cpcA12 VAL 31 H -0.08 0.21 0.22 -0.55 8.24 8.04 2cpcA12 VAL 31 HA -0.06 0.23 0.88 -0.75 4.13 4.43 2cpcA12 VAL 31 HB -0.11 -0.02 -0.01 -0.04 2.12 1.94 2cpcA12 VAL 31 HG13 -0.07 -0.00 -0.31 -0.04 0.97 0.54 2cpcA12 VAL 31 HG23 -0.19 -0.02 -0.04 -0.04 0.95 0.66 2cpcA12 VAL 32 H -0.07 0.20 0.03 -0.55 8.24 7.84 2cpcA12 VAL 32 HA -0.13 0.16 0.68 -0.75 4.13 4.08 2cpcA12 VAL 32 HB -0.03 -0.01 0.03 -0.04 2.12 2.07 2cpcA12 VAL 32 HG13 -0.04 0.02 -0.23 -0.04 0.97 0.68 2cpcA12 VAL 32 HG23 -0.05 0.08 -0.28 -0.04 0.95 0.66 2cpcA12 LEU 33 H -0.24 0.43 0.09 -0.55 8.37 8.11 2cpcA12 LEU 33 HA -0.13 0.11 0.61 -0.75 4.35 4.19 2cpcA12 LEU 33 HB2 -0.55 -0.04 0.20 -0.04 1.64 1.21 2cpcA12 LEU 33 HB3 -0.48 0.06 -0.10 -0.04 1.64 1.07 2cpcA12 LEU 33 HG -0.62 0.03 -0.05 -0.04 1.64 0.96 2cpcA12 LEU 33 HD13 -0.27 0.03 -0.20 -0.04 0.93 0.45 2cpcA12 LEU 33 HD23 -0.72 -0.00 -0.09 -0.04 0.89 0.04 2cpcA12 THR 34 H 0.11 0.18 0.14 -0.55 8.28 8.16 2cpcA12 THR 34 HA 0.14 0.20 0.93 -0.75 4.39 4.92 2cpcA12 THR 34 HB 0.46 -0.02 0.13 -0.04 4.32 4.84 2cpcA12 THR 34 HG23 0.09 -0.00 -0.14 -0.04 1.22 1.13 2cpcA12 CYS 35 H 0.23 0.61 0.16 -0.55 8.50 8.96 2cpcA12 CYS 35 HA 0.45 0.29 0.94 -0.75 4.58 5.51 2cpcA12 CYS 35 HB2 0.42 -0.11 -0.24 -0.04 2.97 3.01 2cpcA12 CYS 35 HB3 0.27 -0.06 0.06 -0.04 2.97 3.20 2cpcA12 GLU 36 H 0.43 0.33 0.10 -0.55 8.60 8.91 2cpcA12 GLU 36 HA 0.09 0.06 0.93 -0.75 4.29 4.61 2cpcA12 GLU 36 HB2 -0.02 -0.04 -0.03 -0.04 2.09 1.96 2cpcA12 GLU 36 HB3 0.11 -0.04 -0.05 -0.04 1.99 1.97 2cpcA12 GLU 36 HG2 0.02 0.08 -0.11 -0.04 2.34 2.28 2cpcA12 GLU 36 HG3 0.01 0.05 0.04 -0.04 2.34 2.41 2cpcA12 LEU 37 H 0.04 0.49 0.36 -0.55 8.37 8.72 2cpcA12 LEU 37 HA 0.09 0.07 1.06 -0.75 4.35 4.82 2cpcA12 LEU 37 HB2 0.02 0.26 0.14 -0.04 1.64 2.03 2cpcA12 LEU 37 HB3 0.12 -0.09 0.14 -0.04 1.64 1.76 2cpcA12 LEU 37 HG 0.06 -0.05 -0.30 -0.04 1.64 1.31 2cpcA12 LEU 37 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 2cpcA12 LEU 37 HD23 0.06 0.00 -0.19 -0.04 0.89 0.73 2cpcA12 CYS 38 H 0.08 0.39 0.25 -0.55 8.50 8.66 2cpcA12 CYS 38 HA -0.05 0.12 0.60 -0.75 4.58 4.51 2cpcA12 CYS 38 HB2 -0.11 -0.03 0.18 -0.04 2.97 2.97 2cpcA12 CYS 38 HB3 -0.05 0.02 0.10 -0.04 2.97 3.01 2cpcA12 ARG 39 H -0.04 0.13 -0.56 -0.55 8.46 7.44 2cpcA12 ARG 39 HA -0.43 0.18 0.69 -0.75 4.34 4.03 2cpcA12 ARG 39 HB2 0.06 -0.05 -0.12 -0.04 1.90 1.74 2cpcA12 ARG 39 HB3 -0.99 -0.06 -0.19 -0.04 1.80 0.52 2cpcA12 ARG 39 HG2 -0.31 0.18 -0.29 -0.04 1.67 1.21 2cpcA12 ARG 39 HG3 -0.31 -0.06 -0.14 -0.04 1.67 1.12 2cpcA12 ARG 39 HD2 -0.35 -0.05 -0.00 -0.04 3.22 2.78 2cpcA12 ARG 39 HD3 -2.27 -0.07 0.03 -0.04 3.22 0.87 2cpcA12 PRO 40 HA -0.12 0.18 0.54 -0.51 4.44 4.54 2cpcA12 PRO 40 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.28 2cpcA12 PRO 40 HB3 -0.09 0.00 0.06 -0.04 2.02 1.95 2cpcA12 PRO 40 HG2 -0.59 -0.05 0.13 -0.04 2.03 1.48 2cpcA12 PRO 40 HG3 -0.13 0.06 0.08 -0.04 2.03 1.99 2cpcA12 PRO 40 HD2 -1.04 0.09 0.21 -0.04 3.68 2.90 2cpcA12 PRO 40 HD3 -0.32 0.17 0.12 -0.04 3.65 3.59 2cpcA12 TRP 41 H -1.08 0.09 -0.06 -0.55 7.97 6.38 2cpcA12 TRP 41 HA 0.03 0.21 0.52 -0.75 4.62 4.63 2cpcA12 TRP 41 HB2 0.04 0.03 0.17 -0.04 3.23 3.42 2cpcA12 TRP 41 HB3 0.03 0.02 0.06 -0.04 3.23 3.30 2cpcA12 TRP 41 HD1 0.04 0.02 0.02 -0.04 7.22 7.26 2cpcA12 TRP 41 HE1 0.04 0.00 0.03 -0.04 10.20 10.24 2cpcA12 TRP 41 HE3 0.11 0.06 -0.26 -0.04 7.59 7.45 2cpcA12 TRP 41 HZ2 0.06 0.01 0.02 -0.04 7.44 7.48 2cpcA12 TRP 41 HZ3 0.34 -0.03 -0.09 -0.04 7.13 7.30 2cpcA12 TRP 41 HH2 0.12 -0.06 -0.03 -0.04 7.19 7.17 2cpcA12 ALA 42 H -0.06 0.32 -1.15 -0.55 8.40 6.96 2cpcA12 ALA 42 HA 0.07 0.08 0.71 -0.75 4.34 4.45 2cpcA12 ALA 42 HB3 0.02 0.08 -0.07 -0.04 1.41 1.40 2cpcA12 GLU 43 H -0.06 0.14 0.10 -0.55 8.60 8.23 2cpcA12 GLU 43 HA -0.01 0.13 0.62 -0.75 4.29 4.28 2cpcA12 GLU 43 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.08 2cpcA12 GLU 43 HB3 -0.03 0.06 -0.04 -0.04 1.99 1.93 2cpcA12 GLU 43 HG2 0.04 0.00 -0.14 -0.04 2.34 2.20 2cpcA12 GLU 43 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 2cpcA12 VAL 44 H -0.01 0.18 0.17 -0.55 8.24 8.03 2cpcA12 VAL 44 HA -0.16 0.21 0.93 -0.75 4.13 4.36 2cpcA12 VAL 44 HB -0.28 -0.04 -0.15 -0.04 2.12 1.61 2cpcA12 VAL 44 HG13 -0.08 0.01 -0.35 -0.04 0.97 0.51 2cpcA12 VAL 44 HG23 0.08 -0.01 -0.19 -0.04 0.95 0.79 2cpcA12 ARG 45 H -0.20 0.73 0.23 -0.55 8.46 8.67 2cpcA12 ARG 45 HA 0.08 0.10 0.86 -0.75 4.34 4.63 2cpcA12 ARG 45 HB2 -0.01 0.04 -0.10 -0.04 1.90 1.79 2cpcA12 ARG 45 HB3 -0.06 0.08 0.07 -0.04 1.80 1.85 2cpcA12 ARG 45 HG2 0.01 -0.07 -0.38 -0.04 1.67 1.19 2cpcA12 ARG 45 HG3 0.06 0.04 -0.04 -0.04 1.67 1.68 2cpcA12 ARG 45 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 2cpcA12 ARG 45 HD3 0.00 0.01 -0.05 -0.04 3.22 3.15 2cpcA12 TRP 46 H 0.40 0.19 0.11 -0.55 7.97 8.12 2cpcA12 TRP 46 HA 0.05 0.11 0.86 -0.75 4.62 4.89 2cpcA12 TRP 46 HB2 0.05 0.01 0.06 -0.04 3.23 3.30 2cpcA12 TRP 46 HB3 0.11 0.01 -0.10 -0.04 3.23 3.21 2cpcA12 TRP 46 HD1 0.01 0.04 -0.09 -0.04 7.22 7.14 2cpcA12 TRP 46 HE1 -0.01 0.06 -0.20 -0.04 10.20 10.01 2cpcA12 TRP 46 HE3 0.15 0.01 -0.27 -0.04 7.59 7.43 2cpcA12 TRP 46 HZ2 -0.08 0.04 -0.28 -0.04 7.44 7.08 2cpcA12 TRP 46 HZ3 -0.55 0.04 -0.17 -0.04 7.13 6.41 2cpcA12 TRP 46 HH2 -0.66 -0.00 -0.23 -0.04 7.19 6.26 2cpcA12 THR 47 H 0.14 0.85 0.43 -0.55 8.28 9.16 2cpcA12 THR 47 HA 0.06 0.14 1.13 -0.75 4.39 4.97 2cpcA12 THR 47 HB 0.00 -0.07 -0.35 -0.04 4.32 3.86 2cpcA12 THR 47 HG23 0.01 0.01 -0.30 -0.04 1.22 0.91 2cpcA12 LYS 48 H -0.03 0.63 0.20 -0.55 8.42 8.66 2cpcA12 LYS 48 HA -0.22 0.19 0.99 -0.75 4.32 4.53 2cpcA12 LYS 48 HB2 -0.25 -0.04 0.02 -0.04 1.87 1.56 2cpcA12 LYS 48 HB3 -0.14 0.00 0.17 -0.04 1.79 1.78 2cpcA12 LYS 48 HG2 -0.27 0.02 -0.08 -0.04 1.46 1.09 2cpcA12 LYS 48 HG3 -0.95 -0.02 -0.05 -0.04 1.46 0.40 2cpcA12 LYS 48 HD2 -0.33 -0.04 -0.04 -0.04 1.69 1.23 2cpcA12 LYS 48 HD3 -0.14 -0.03 -0.02 -0.04 1.68 1.45 2cpcA12 LYS 48 HE2 -0.15 0.12 0.03 -0.04 2.99 2.94 2cpcA12 LYS 48 HE3 0.00 -0.16 0.07 -0.04 2.99 2.86 2cpcA12 ASP 49 H -0.07 0.35 0.21 -0.55 8.40 8.35 2cpcA12 ASP 49 HA -0.03 0.04 0.37 -0.75 4.63 4.25 2cpcA12 ASP 49 HB2 -0.06 -0.03 -0.13 -0.04 2.71 2.45 2cpcA12 ASP 49 HB3 -0.04 0.20 0.36 -0.04 2.70 3.18 2cpcA12 GLY 50 H -0.02 0.11 -0.24 -0.55 8.43 7.73 2cpcA12 GLY 50 HA2 -0.01 0.01 0.26 -0.51 4.01 3.76 2cpcA12 GLY 50 HA3 -0.01 0.18 0.62 -0.51 4.01 4.29 2cpcA12 GLU 51 H -0.02 0.27 -0.89 -0.55 8.60 7.41 2cpcA12 GLU 51 HA -0.01 0.10 0.52 -0.75 4.29 4.15 2cpcA12 GLU 51 HB2 -0.03 0.20 0.03 -0.04 2.09 2.26 2cpcA12 GLU 51 HB3 -0.01 0.02 -0.12 -0.04 1.99 1.83 2cpcA12 GLU 51 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.28 2cpcA12 GLU 51 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2cpcA12 GLU 52 H 0.00 0.15 0.12 -0.55 8.60 8.32 2cpcA12 GLU 52 HA 0.04 0.13 0.70 -0.75 4.29 4.40 2cpcA12 GLU 52 HB2 0.02 0.01 0.05 -0.04 2.09 2.12 2cpcA12 GLU 52 HB3 0.01 -0.05 0.17 -0.04 1.99 2.08 2cpcA12 GLU 52 HG2 0.05 0.24 -0.30 -0.04 2.34 2.29 2cpcA12 GLU 52 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.29 2cpcA12 VAL 53 H 0.07 0.37 0.36 -0.55 8.24 8.49 2cpcA12 VAL 53 HA 0.02 -0.03 0.32 -0.75 4.13 3.68 2cpcA12 VAL 53 HB 0.05 0.00 -0.05 -0.04 2.12 2.08 2cpcA12 VAL 53 HG13 0.08 -0.03 -0.17 -0.04 0.97 0.81 2cpcA12 VAL 53 HG23 0.13 0.04 -0.08 -0.04 0.95 1.01 2cpcA12 VAL 54 H 0.02 0.11 0.17 -0.55 8.24 7.98 2cpcA12 VAL 54 HA 0.02 0.14 0.98 -0.75 4.13 4.53 2cpcA12 VAL 54 HB 0.01 0.06 0.04 -0.04 2.12 2.19 2cpcA12 VAL 54 HG13 0.00 -0.01 0.08 -0.04 0.97 1.00 2cpcA12 VAL 54 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 2cpcA12 GLU 55 H 0.01 0.11 0.15 -0.55 8.60 8.32 2cpcA12 GLU 55 HA -0.01 0.10 0.41 -0.75 4.29 4.04 2cpcA12 GLU 55 HB2 0.00 -0.03 0.15 -0.04 2.09 2.18 2cpcA12 GLU 55 HB3 -0.01 0.01 0.04 -0.04 1.99 2.00 2cpcA12 GLU 55 HG2 -0.01 -0.01 0.15 -0.04 2.34 2.43 2cpcA12 GLU 55 HG3 -0.00 -0.00 0.12 -0.04 2.34 2.42 2cpcA12 SER 56 H -0.02 0.44 0.36 -0.55 8.46 8.70 2cpcA12 SER 56 HA -0.01 0.11 0.48 -0.75 4.49 4.32 2cpcA12 SER 56 HB2 -0.01 -0.20 0.09 -0.04 3.95 3.79 2cpcA12 SER 56 HB3 -0.00 0.11 0.21 -0.04 3.93 4.20 2cpcA12 PRO 57 HA -0.02 0.11 0.39 -0.51 4.44 4.41 2cpcA12 PRO 57 HB2 -0.01 0.06 0.08 -0.04 2.28 2.36 2cpcA12 PRO 57 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 2cpcA12 PRO 57 HG2 -0.01 0.05 -0.01 -0.04 2.03 2.02 2cpcA12 PRO 57 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2cpcA12 PRO 57 HD2 -0.01 0.13 0.23 -0.04 3.68 3.99 2cpcA12 PRO 57 HD3 -0.01 0.15 0.18 -0.04 3.65 3.94 2cpcA12 ALA 58 H -0.02 -0.06 -0.77 -0.55 8.40 7.00 2cpcA12 ALA 58 HA -0.02 0.19 0.88 -0.75 4.34 4.64 2cpcA12 ALA 58 HB3 -0.01 0.07 0.02 -0.04 1.41 1.45 2cpcA12 LEU 59 H -0.03 0.14 -0.15 -0.55 8.37 7.78 2cpcA12 LEU 59 HA -0.07 0.14 0.89 -0.75 4.35 4.56 2cpcA12 LEU 59 HB2 -0.01 0.02 -0.17 -0.04 1.64 1.44 2cpcA12 LEU 59 HB3 -0.02 -0.00 0.06 -0.04 1.64 1.64 2cpcA12 LEU 59 HG -0.12 0.07 -0.23 -0.04 1.64 1.32 2cpcA12 LEU 59 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.78 2cpcA12 LEU 59 HD23 -0.07 -0.03 -0.31 -0.04 0.89 0.44 2cpcA12 LEU 60 H -0.10 0.52 0.31 -0.55 8.37 8.56 2cpcA12 LEU 60 HA -0.06 0.08 0.89 -0.75 4.35 4.51 2cpcA12 LEU 60 HB2 -0.08 0.08 0.15 -0.04 1.64 1.74 2cpcA12 LEU 60 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.51 2cpcA12 LEU 60 HG -0.05 -0.04 -0.12 -0.04 1.64 1.38 2cpcA12 LEU 60 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2cpcA12 LEU 60 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 2cpcA12 LEU 61 H -0.07 0.17 0.18 -0.55 8.37 8.11 2cpcA12 LEU 61 HA -0.20 0.08 0.94 -0.75 4.35 4.43 2cpcA12 LEU 61 HB2 -0.03 -0.02 0.20 -0.04 1.64 1.75 2cpcA12 LEU 61 HB3 -0.04 0.08 0.02 -0.04 1.64 1.65 2cpcA12 LEU 61 HG -0.07 0.00 -0.10 -0.04 1.64 1.43 2cpcA12 LEU 61 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2cpcA12 LEU 61 HD23 -0.29 0.01 -0.20 -0.04 0.89 0.37 2cpcA12 GLN 62 H -0.13 0.41 0.48 -0.55 8.47 8.68 2cpcA12 GLN 62 HA -0.03 0.10 0.77 -0.75 4.36 4.45 2cpcA12 GLN 62 HB2 -0.06 0.01 -0.01 -0.04 2.15 2.05 2cpcA12 GLN 62 HB3 -0.03 -0.03 -0.02 -0.04 2.02 1.90 2cpcA12 GLN 62 HG2 -0.08 -0.07 -0.12 -0.04 2.40 2.09 2cpcA12 GLN 62 HG3 -0.05 -0.01 -0.09 -0.04 2.39 2.20 2cpcA12 GLN 62 HE21 -0.06 -0.01 -0.19 -0.04 6.97 6.66 2cpcA12 GLN 62 HE22 -0.04 0.02 -0.13 -0.04 7.69 7.50 2cpcA12 LYS 63 H 0.01 0.20 0.17 -0.55 8.42 8.23 2cpcA12 LYS 63 HA 0.05 0.03 0.96 -0.75 4.32 4.61 2cpcA12 LYS 63 HB2 0.03 -0.03 0.12 -0.04 1.87 1.94 2cpcA12 LYS 63 HB3 0.05 0.12 0.03 -0.04 1.79 1.95 2cpcA12 LYS 63 HG2 0.08 0.04 -0.13 -0.04 1.46 1.40 2cpcA12 LYS 63 HG3 0.03 -0.08 -0.70 -0.04 1.46 0.68 2cpcA12 LYS 63 HD2 0.04 0.02 -0.03 -0.04 1.69 1.69 2cpcA12 LYS 63 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.63 2cpcA12 LYS 63 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 2cpcA12 LYS 63 HE3 0.02 0.12 -0.02 -0.04 2.99 3.06 2cpcA12 GLU 64 H 0.04 0.50 0.35 -0.55 8.60 8.94 2cpcA12 GLU 64 HA 0.01 0.13 0.81 -0.75 4.29 4.49 2cpcA12 GLU 64 HB2 0.02 -0.01 0.02 -0.04 2.09 2.08 2cpcA12 GLU 64 HB3 0.02 -0.19 0.15 -0.04 1.99 1.92 2cpcA12 GLU 64 HG2 0.00 -0.17 0.15 -0.04 2.34 2.28 2cpcA12 GLU 64 HG3 0.01 0.07 0.11 -0.04 2.34 2.49 2cpcA12 ASP 65 H 0.01 0.08 0.16 -0.55 8.40 8.09 2cpcA12 ASP 65 HA 0.02 0.11 0.39 -0.75 4.63 4.40 2cpcA12 ASP 65 HB2 0.00 0.00 0.20 -0.04 2.71 2.87 2cpcA12 ASP 65 HB3 -0.00 -0.13 0.18 -0.04 2.70 2.71 2cpcA12 THR 66 H -0.00 0.00 0.05 -0.55 8.28 7.77 2cpcA12 THR 66 HA -0.03 0.34 0.90 -0.75 4.39 4.84 2cpcA12 THR 66 HB -0.04 0.10 0.06 -0.04 4.32 4.40 2cpcA12 THR 66 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.94 2cpcA12 VAL 67 H 0.01 -0.04 -0.20 -0.55 8.24 7.47 2cpcA12 VAL 67 HA 0.05 0.18 1.06 -0.75 4.13 4.67 2cpcA12 VAL 67 HB 0.01 -0.02 -0.07 -0.04 2.12 2.00 2cpcA12 VAL 67 HG13 0.00 -0.05 -0.03 -0.04 0.97 0.85 2cpcA12 VAL 67 HG23 0.06 0.03 -0.38 -0.04 0.95 0.62 2cpcA12 ARG 68 H 0.12 0.80 0.36 -0.55 8.46 9.18 2cpcA12 ARG 68 HA 0.09 -0.03 1.00 -0.75 4.34 4.65 2cpcA12 ARG 68 HB2 0.24 0.01 0.04 -0.04 1.90 2.14 2cpcA12 ARG 68 HB3 0.24 0.10 0.12 -0.04 1.80 2.21 2cpcA12 ARG 68 HG2 0.08 -0.08 -0.29 -0.04 1.67 1.34 2cpcA12 ARG 68 HG3 0.10 -0.01 -0.07 -0.04 1.67 1.65 2cpcA12 ARG 68 HD2 0.12 0.03 0.04 -0.04 3.22 3.37 2cpcA12 ARG 68 HD3 0.07 -0.08 0.01 -0.04 3.22 3.18 2cpcA12 ARG 69 H 0.06 0.74 0.18 -0.55 8.46 8.89 2cpcA12 ARG 69 HA 0.02 0.20 0.73 -0.75 4.34 4.54 2cpcA12 ARG 69 HB2 -0.02 -0.12 -0.12 -0.04 1.90 1.60 2cpcA12 ARG 69 HB3 -0.06 -0.03 -0.04 -0.04 1.80 1.63 2cpcA12 ARG 69 HG2 0.05 0.17 0.17 -0.04 1.67 2.01 2cpcA12 ARG 69 HG3 0.04 -0.12 -0.58 -0.04 1.67 0.96 2cpcA12 ARG 69 HD2 -0.02 -0.01 -0.18 -0.04 3.22 2.98 2cpcA12 ARG 69 HD3 0.02 -0.04 -0.16 -0.04 3.22 2.99 2cpcA12 LEU 70 H -0.33 0.22 0.16 -0.55 8.37 7.87 2cpcA12 LEU 70 HA -0.37 0.14 1.16 -0.75 4.35 4.53 2cpcA12 LEU 70 HB2 -1.25 0.05 -0.06 -0.04 1.64 0.34 2cpcA12 LEU 70 HB3 -1.20 -0.07 0.07 -0.04 1.64 0.41 2cpcA12 LEU 70 HG -0.56 -0.08 -0.27 -0.04 1.64 0.70 2cpcA12 LEU 70 HD13 -0.34 0.04 -0.27 -0.04 0.93 0.32 2cpcA12 LEU 70 HD23 -0.79 -0.01 -0.14 -0.04 0.89 -0.09 2cpcA12 VAL 71 H -0.20 0.40 0.25 -0.55 8.24 8.15 2cpcA12 VAL 71 HA -0.17 0.33 0.96 -0.75 4.13 4.50 2cpcA12 VAL 71 HB -0.10 -0.04 0.06 -0.04 2.12 2.01 2cpcA12 VAL 71 HG13 -0.08 0.05 -0.15 -0.04 0.97 0.75 2cpcA12 VAL 71 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.72 2cpcA12 LEU 72 H -0.13 0.24 0.19 -0.55 8.37 8.12 2cpcA12 LEU 72 HA -0.10 0.14 1.00 -0.75 4.35 4.64 2cpcA12 LEU 72 HB2 -0.13 -0.10 0.16 -0.04 1.64 1.53 2cpcA12 LEU 72 HB3 -0.08 0.10 -0.02 -0.04 1.64 1.60 2cpcA12 LEU 72 HG -0.13 0.04 -0.04 -0.04 1.64 1.47 2cpcA12 LEU 72 HD13 -0.31 -0.07 -0.40 -0.04 0.93 0.12 2cpcA12 LEU 72 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.64 2cpcA12 PRO 73 HA -0.04 0.03 0.35 -0.51 4.44 4.27 2cpcA12 PRO 73 HB2 -0.03 0.06 0.01 -0.04 2.28 2.28 2cpcA12 PRO 73 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.95 2cpcA12 PRO 73 HG2 -0.03 0.19 -0.14 -0.04 2.03 2.00 2cpcA12 PRO 73 HG3 -0.04 0.01 -0.10 -0.04 2.03 1.86 2cpcA12 PRO 73 HD2 -0.06 0.14 -0.15 -0.04 3.68 3.57 2cpcA12 PRO 73 HD3 -0.06 0.14 -0.11 -0.04 3.65 3.57 2cpcA12 ALA 74 H -0.04 0.15 -0.57 -0.55 8.40 7.40 2cpcA12 ALA 74 HA -0.02 0.02 0.52 -0.75 4.34 4.11 2cpcA12 ALA 74 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 2cpcA12 VAL 75 H -0.02 0.08 0.18 -0.55 8.24 7.93 2cpcA12 VAL 75 HA -0.01 0.24 0.84 -0.75 4.13 4.45 2cpcA12 VAL 75 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 2cpcA12 VAL 75 HG13 -0.05 0.03 -0.05 -0.04 0.97 0.86 2cpcA12 VAL 75 HG23 -0.01 -0.09 -0.18 -0.04 0.95 0.63 2cpcA12 GLN 76 H 0.02 0.24 0.16 -0.55 8.47 8.34 2cpcA12 GLN 76 HA 0.00 0.18 0.85 -0.75 4.36 4.64 2cpcA12 GLN 76 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 2cpcA12 GLN 76 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 2cpcA12 GLN 76 HG2 0.00 -0.01 -0.62 -0.04 2.40 1.74 2cpcA12 GLN 76 HG3 0.00 0.04 -0.09 -0.04 2.39 2.30 2cpcA12 GLN 76 HE21 -0.00 0.02 -0.11 -0.04 6.97 6.83 2cpcA12 GLN 76 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 2cpcA12 LEU 77 H 0.01 0.22 0.11 -0.55 8.37 8.16 2cpcA12 LEU 77 HA 0.01 0.08 0.27 -0.75 4.35 3.96 2cpcA12 LEU 77 HB2 0.01 -0.01 0.06 -0.04 1.64 1.65 2cpcA12 LEU 77 HB3 0.01 0.11 0.03 -0.04 1.64 1.74 2cpcA12 LEU 77 HG 0.00 -0.05 0.07 -0.04 1.64 1.62 2cpcA12 LEU 77 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2cpcA12 LEU 77 HD23 0.01 0.02 -0.25 -0.04 0.89 0.63 2cpcA12 GLU 78 H 0.01 -0.02 -0.37 -0.55 8.60 7.68 2cpcA12 GLU 78 HA 0.01 0.14 0.43 -0.75 4.29 4.12 2cpcA12 GLU 78 HB2 0.01 -0.06 0.01 -0.04 2.09 2.00 2cpcA12 GLU 78 HB3 0.00 0.07 -0.02 -0.04 1.99 2.01 2cpcA12 GLU 78 HG2 0.00 -0.10 0.02 -0.04 2.34 2.22 2cpcA12 GLU 78 HG3 0.00 0.03 0.00 -0.04 2.34 2.34 2cpcA12 ASP 79 H 0.02 0.02 -0.22 -0.55 8.40 7.68 2cpcA12 ASP 79 HA 0.03 0.03 0.30 -0.75 4.63 4.24 2cpcA12 ASP 79 HB2 0.05 0.04 0.19 -0.04 2.71 2.96 2cpcA12 ASP 79 HB3 0.14 0.00 -0.01 -0.04 2.70 2.79 2cpcA12 SER 80 H 0.04 0.18 -0.40 -0.55 8.46 7.74 2cpcA12 SER 80 HA 0.09 0.13 0.48 -0.75 4.49 4.44 2cpcA12 SER 80 HB2 0.03 -0.10 0.32 -0.04 3.95 4.16 2cpcA12 SER 80 HB3 0.03 -0.15 0.24 -0.04 3.93 4.02 2cpcA12 GLY 81 H 0.13 0.17 0.29 -0.55 8.43 8.48 2cpcA12 GLY 81 HA2 0.02 0.07 0.50 -0.51 4.01 4.09 2cpcA12 GLY 81 HA3 0.00 0.03 0.43 -0.51 4.01 3.97 2cpcA12 GLU 82 H -0.02 0.21 0.14 -0.55 8.60 8.37 2cpcA12 GLU 82 HA 0.08 0.17 1.04 -0.75 4.29 4.82 2cpcA12 GLU 82 HB2 -0.00 0.01 0.00 -0.04 2.09 2.06 2cpcA12 GLU 82 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.09 2cpcA12 GLU 82 HG2 0.03 -0.00 -0.15 -0.04 2.34 2.18 2cpcA12 GLU 82 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 2cpcA12 TYR 83 H 0.32 0.54 0.24 -0.55 8.29 8.84 2cpcA12 TYR 83 HA 0.16 0.11 0.78 -0.75 4.56 4.85 2cpcA12 TYR 83 HB2 0.21 0.27 0.26 -0.04 3.06 3.76 2cpcA12 TYR 83 HB3 0.36 -0.04 -0.01 -0.04 2.98 3.24 2cpcA12 TYR 83 HD2 0.09 -0.02 -0.11 -0.04 7.15 7.07 2cpcA12 TYR 83 HE2 -0.04 0.03 -0.13 -0.04 6.85 6.68 2cpcA12 LEU 84 H 0.13 0.54 0.38 -0.55 8.37 8.88 2cpcA12 LEU 84 HA 0.14 0.42 1.06 -0.75 4.35 5.22 2cpcA12 LEU 84 HB2 0.04 0.05 0.20 -0.04 1.64 1.89 2cpcA12 LEU 84 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 2cpcA12 LEU 84 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 2cpcA12 LEU 84 HD13 -0.02 -0.02 -0.29 -0.04 0.93 0.56 2cpcA12 LEU 84 HD23 0.05 0.04 -0.33 -0.04 0.89 0.60 2cpcA12 CYS 85 H 0.02 0.67 0.30 -0.55 8.50 8.93 2cpcA12 CYS 85 HA -0.44 0.15 0.93 -0.75 4.58 4.46 2cpcA12 CYS 85 HB2 -1.65 0.02 -0.05 -0.04 2.97 1.25 2cpcA12 CYS 85 HB3 -0.54 -0.06 0.16 -0.04 2.97 2.49 2cpcA12 GLU 86 H -0.20 0.65 0.35 -0.55 8.60 8.84 2cpcA12 GLU 86 HA -0.12 0.18 1.05 -0.75 4.29 4.65 2cpcA12 GLU 86 HB2 -0.09 0.06 0.01 -0.04 2.09 2.04 2cpcA12 GLU 86 HB3 -0.07 0.05 -0.08 -0.04 1.99 1.84 2cpcA12 GLU 86 HG2 -0.06 -0.15 -0.31 -0.04 2.34 1.78 2cpcA12 GLU 86 HG3 -0.05 0.07 -0.04 -0.04 2.34 2.28 2cpcA12 ILE 87 H -0.12 0.25 0.19 -0.55 8.25 8.02 2cpcA12 ILE 87 HA -0.22 0.18 1.01 -0.75 4.18 4.40 2cpcA12 ILE 87 HB -0.19 0.06 -0.06 -0.04 1.89 1.65 2cpcA12 ILE 87 HG12 -1.05 -0.18 -0.15 -0.04 1.49 0.07 2cpcA12 ILE 87 HG13 -0.66 0.20 -0.20 -0.04 1.21 0.51 2cpcA12 ILE 87 HG23 -0.02 -0.08 0.03 -0.04 0.93 0.82 2cpcA12 ILE 87 HD13 -0.49 0.00 -0.17 -0.04 0.88 0.18 2cpcA12 ASP 88 H -0.17 -0.12 0.16 -0.55 8.40 7.72 2cpcA12 ASP 88 HA -0.20 0.30 0.88 -0.75 4.63 4.85 2cpcA12 ASP 88 HB2 -1.16 0.00 -0.07 -0.04 2.71 1.44 2cpcA12 ASP 88 HB3 0.04 -0.19 0.20 -0.04 2.70 2.71 2cpcA12 ASP 89 H 0.14 -0.05 0.27 -0.55 8.40 8.20 2cpcA12 ASP 89 HA 0.03 0.28 0.96 -0.75 4.63 5.15 2cpcA12 ASP 89 HB2 0.16 -0.03 0.12 -0.04 2.71 2.92 2cpcA12 ASP 89 HB3 0.07 0.02 0.10 -0.04 2.70 2.85 2cpcA12 GLU 90 H 0.10 -0.24 0.25 -0.55 8.60 8.16 2cpcA12 GLU 90 HA 0.02 0.30 0.93 -0.75 4.29 4.79 2cpcA12 GLU 90 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 2cpcA12 GLU 90 HB3 0.06 0.12 0.12 -0.04 1.99 2.24 2cpcA12 GLU 90 HG2 0.16 -0.09 0.16 -0.04 2.34 2.53 2cpcA12 GLU 90 HG3 0.16 -0.13 0.12 -0.04 2.34 2.44 2cpcA12 SER 91 H -0.02 0.26 0.20 -0.55 8.46 8.36 2cpcA12 SER 91 HA -0.08 0.32 0.81 -0.75 4.49 4.79 2cpcA12 SER 91 HB2 -0.05 -0.02 -0.26 -0.04 3.95 3.58 2cpcA12 SER 91 HB3 -0.04 0.06 -0.31 -0.04 3.93 3.60 2cpcA12 ALA 92 H -0.11 0.63 0.27 -0.55 8.40 8.64 2cpcA12 ALA 92 HA -0.16 0.17 0.94 -0.75 4.34 4.54 2cpcA12 ALA 92 HB3 -0.14 0.05 0.07 -0.04 1.41 1.35 2cpcA12 SER 93 H -0.25 0.26 0.21 -0.55 8.46 8.14 2cpcA12 SER 93 HA -0.04 0.10 0.69 -0.75 4.49 4.48 2cpcA12 SER 93 HB2 -0.07 0.02 0.04 -0.04 3.95 3.89 2cpcA12 SER 93 HB3 -0.14 0.03 0.19 -0.04 3.93 3.96 2cpcA12 PHE 94 H 0.17 0.41 0.23 -0.55 8.34 8.60 2cpcA12 PHE 94 HA 0.06 0.15 0.97 -0.75 4.62 5.04 2cpcA12 PHE 94 HB2 0.31 0.19 0.19 -0.04 3.15 3.81 2cpcA12 PHE 94 HB3 0.13 -0.06 -0.02 -0.04 3.06 3.08 2cpcA12 PHE 94 HD2 0.17 0.03 -0.11 -0.04 7.28 7.34 2cpcA12 PHE 94 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 2cpcA12 PHE 94 HZ 0.11 0.18 0.02 -0.04 7.32 7.59 2cpcA12 THR 95 H -0.00 0.67 0.28 -0.55 8.28 8.69 2cpcA12 THR 95 HA 0.00 0.10 0.78 -0.75 4.39 4.52 2cpcA12 THR 95 HB -0.49 0.04 0.36 -0.04 4.32 4.19 2cpcA12 THR 95 HG23 -0.29 0.00 -0.08 -0.04 1.22 0.81 2cpcA12 VAL 96 H 0.09 0.35 0.26 -0.55 8.24 8.39 2cpcA12 VAL 96 HA 0.01 0.43 1.03 -0.75 4.13 4.84 2cpcA12 VAL 96 HB 0.09 -0.05 0.11 -0.04 2.12 2.24 2cpcA12 VAL 96 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 2cpcA12 VAL 96 HG23 -0.13 0.05 -0.28 -0.04 0.95 0.54 2cpcA12 THR 97 H 0.01 0.52 0.22 -0.55 8.28 8.48 2cpcA12 THR 97 HA 0.03 0.13 0.93 -0.75 4.39 4.73 2cpcA12 THR 97 HB 0.03 -0.03 0.15 -0.04 4.32 4.42 2cpcA12 THR 97 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 2cpcA12 VAL 98 H 0.02 0.19 0.17 -0.55 8.24 8.08 2cpcA12 VAL 98 HA 0.01 0.34 0.63 -0.75 4.13 4.36 2cpcA12 VAL 98 HB 0.02 0.02 -0.12 -0.04 2.12 1.99 2cpcA12 VAL 98 HG13 0.00 -0.03 -0.52 -0.04 0.97 0.38 2cpcA12 VAL 98 HG23 0.01 -0.01 -0.31 -0.04 0.95 0.60 2cpcA12 THR 99 H 0.01 0.30 0.26 -0.55 8.28 8.30 2cpcA12 THR 99 HA 0.01 0.16 0.79 -0.75 4.39 4.60 2cpcA12 THR 99 HB 0.01 -0.06 0.16 -0.04 4.32 4.38 2cpcA12 THR 99 HG23 0.01 -0.00 -0.27 -0.04 1.22 0.92 2cpcA12 GLU 100 H 0.01 0.14 0.17 -0.55 8.60 8.37 2cpcA12 GLU 100 HA 0.00 0.07 0.70 -0.75 4.29 4.31 2cpcA12 GLU 100 HB2 0.00 -0.01 0.14 -0.04 2.09 2.19 2cpcA12 GLU 100 HB3 0.00 0.12 0.09 -0.04 1.99 2.16 2cpcA12 GLU 100 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 2cpcA12 GLU 100 HG3 0.00 -0.11 0.05 -0.04 2.34 2.24 2cpcA12 PRO 101 HA 0.00 0.05 0.42 -0.51 4.44 4.41 2cpcA12 PRO 101 HB2 0.00 0.12 0.06 -0.04 2.28 2.42 2cpcA12 PRO 101 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 2cpcA12 PRO 101 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 2cpcA12 PRO 101 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 2cpcA12 PRO 101 HD2 -0.00 0.04 0.29 -0.04 3.68 3.97 2cpcA12 PRO 101 HD3 -0.00 0.05 0.36 -0.04 3.65 4.02 2cpcA12 PRO 102 HA 0.00 0.09 0.40 -0.51 4.44 4.42 2cpcA12 PRO 102 HB2 0.00 0.06 0.03 -0.04 2.28 2.33 2cpcA12 PRO 102 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2cpcA12 PRO 102 HG2 0.00 0.02 -0.06 -0.04 2.03 1.95 2cpcA12 PRO 102 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2cpcA12 PRO 102 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 2cpcA12 PRO 102 HD3 0.00 0.14 0.16 -0.04 3.65 3.92 2cpcA12 VAL 103 H 0.00 0.15 0.14 -0.55 8.24 7.99 2cpcA12 VAL 103 HA 0.00 0.16 0.92 -0.75 4.13 4.45 2cpcA12 VAL 103 HB 0.00 -0.01 0.09 -0.04 2.12 2.17 2cpcA12 VAL 103 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 2cpcA12 VAL 103 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.86 2cpcA12 ARG 104 H 0.01 0.06 0.12 -0.55 8.46 8.10 2cpcA12 ARG 104 HA 0.01 0.21 0.86 -0.75 4.34 4.66 2cpcA12 ARG 104 HB2 0.01 -0.02 0.02 -0.04 1.90 1.86 2cpcA12 ARG 104 HB3 0.01 0.02 -0.05 -0.04 1.80 1.73 2cpcA12 ARG 104 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 2cpcA12 ARG 104 HG3 0.00 -0.00 -0.45 -0.04 1.67 1.18 2cpcA12 ARG 104 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.13 2cpcA12 ARG 104 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 2cpcA12 ILE 105 H 0.01 0.03 0.15 -0.55 8.25 7.89 2cpcA12 ILE 105 HA 0.02 0.17 0.72 -0.75 4.18 4.33 2cpcA12 ILE 105 HB 0.02 -0.04 0.16 -0.04 1.89 1.99 2cpcA12 ILE 105 HG12 0.01 0.07 -0.03 -0.04 1.49 1.50 2cpcA12 ILE 105 HG13 0.01 -0.10 -0.03 -0.04 1.21 1.05 2cpcA12 ILE 105 HG23 0.03 0.00 -0.20 -0.04 0.93 0.72 2cpcA12 ILE 105 HD13 0.01 0.02 0.01 -0.04 0.88 0.87 2cpcA12 ILE 106 H 0.04 0.25 0.12 -0.55 8.25 8.11 2cpcA12 ILE 106 HA 0.04 0.05 0.71 -0.75 4.18 4.23 2cpcA12 ILE 106 HB 0.05 0.03 0.13 -0.04 1.89 2.06 2cpcA12 ILE 106 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 2cpcA12 ILE 106 HG13 0.03 0.00 -0.25 -0.04 1.21 0.94 2cpcA12 ILE 106 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.87 2cpcA12 ILE 106 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 2cpcA12 TYR 107 H 0.05 0.13 0.15 -0.55 8.29 8.06 2cpcA12 TYR 107 HA -0.00 -0.01 0.30 -0.75 4.56 4.10 2cpcA12 TYR 107 HB2 -0.00 -0.07 -0.35 -0.04 3.06 2.60 2cpcA12 TYR 107 HB3 -0.00 0.17 0.34 -0.04 2.98 3.45 2cpcA12 TYR 107 HD2 -0.00 0.01 -0.11 -0.04 7.15 7.00 2cpcA12 TYR 107 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 2cpcA12 SER 108 H 0.04 0.06 -0.03 -0.55 8.46 7.99 2cpcA12 SER 108 HA 0.06 0.04 0.21 -0.75 4.49 4.05 2cpcA12 SER 108 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 2cpcA12 SER 108 HB3 0.03 0.03 0.00 -0.04 3.93 3.95 2cpcA12 GLY 109 H 0.05 0.05 -0.11 -0.55 8.43 7.88 2cpcA12 GLY 109 HA2 0.20 0.08 0.23 -0.51 4.01 4.01 2cpcA12 GLY 109 HA3 0.08 0.16 0.51 -0.51 4.01 4.24 2cpcA12 PRO 110 HA 0.02 0.05 0.45 -0.51 4.44 4.46 2cpcA12 PRO 110 HB2 0.03 0.03 0.14 -0.04 2.28 2.43 2cpcA12 PRO 110 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 2cpcA12 PRO 110 HG2 0.04 0.04 0.14 -0.04 2.03 2.21 2cpcA12 PRO 110 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 2cpcA12 PRO 110 HD2 0.07 0.15 0.18 -0.04 3.68 4.03 2cpcA12 PRO 110 HD3 0.14 0.12 0.15 -0.04 3.65 4.02 2cpcA12 SER 111 H 0.00 0.30 0.35 -0.55 8.46 8.56 2cpcA12 SER 111 HA 0.01 0.20 0.90 -0.75 4.49 4.84 2cpcA12 SER 111 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 2cpcA12 SER 111 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.81 2cpcA12 SER 112 H 0.00 0.24 0.09 -0.55 8.46 8.25 2cpcA12 SER 112 HA -0.00 0.11 0.87 -0.75 4.49 4.71 2cpcA12 SER 112 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2cpcA12 SER 112 HB3 -0.00 0.00 -0.03 -0.04 3.93 3.86 2cpcA12 GLY 113 H -0.00 0.13 0.02 -0.55 8.43 8.03 2cpcA12 GLY 113 HA2 -0.00 0.07 0.15 -0.51 4.01 3.72 2cpcA12 GLY 113 HA3 -0.00 0.21 0.54 -0.51 4.01 4.25