============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 15 0.840 3.929 22.806 16.504 -99.200 -91.000 TYR 17 0.840 4.036 12.952 20.806 -99.200 -91.000 HIS 30 0.900 -8.987 12.726 17.669 -99.200 -91.000 TRP 32 1.040 -3.011 9.996 12.824 -99.200 -91.000 TRP6 32 1.020 -3.366 9.562 10.534 -99.200 -91.000 HIS 92 0.900 -12.235 -19.020 2.228 -99.200 -91.000 PHE 110 1.000 -4.272 -22.028 -7.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aklA12 MET 1 H 0.00 0.00 0.08 -0.55 8.47 8.01 2aklA12 MET 1 HA 0.01 0.04 0.11 -0.75 4.52 3.92 2aklA12 MET 1 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 2aklA12 MET 1 HB3 0.00 -0.00 0.05 -0.04 2.03 2.04 2aklA12 MET 1 HG2 0.00 -0.00 -0.02 -0.04 2.63 2.58 2aklA12 MET 1 HG3 0.00 -0.03 -0.07 -0.04 2.56 2.42 2aklA12 MET 1 HE3 0.00 -0.01 -0.15 -0.04 2.10 1.91 2aklA12 VAL 2 H 0.01 0.21 0.09 -0.55 8.24 8.00 2aklA12 VAL 2 HA 0.01 0.11 0.35 -0.75 4.13 3.84 2aklA12 VAL 2 HB 0.01 0.00 0.11 -0.04 2.12 2.21 2aklA12 VAL 2 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 2aklA12 VAL 2 HG23 0.02 0.00 0.08 -0.04 0.95 1.01 2aklA12 SER 3 H 0.02 0.03 -0.41 -0.55 8.46 7.55 2aklA12 SER 3 HA 0.03 0.12 0.92 -0.75 4.49 4.82 2aklA12 SER 3 HB2 0.02 -0.00 0.17 -0.04 3.95 4.10 2aklA12 SER 3 HB3 0.03 0.08 0.09 -0.04 3.93 4.10 2aklA12 THR 4 H 0.02 0.23 0.01 -0.55 8.28 7.99 2aklA12 THR 4 HA 0.02 0.22 0.78 -0.75 4.39 4.65 2aklA12 THR 4 HB 0.01 -0.03 0.16 -0.04 4.32 4.43 2aklA12 THR 4 HG23 0.01 0.04 -0.14 -0.04 1.22 1.09 2aklA12 LEU 5 H 0.03 0.01 -0.09 -0.55 8.37 7.77 2aklA12 LEU 5 HA 0.01 0.09 0.46 -0.75 4.35 4.15 2aklA12 LEU 5 HB2 0.06 0.06 -0.09 -0.04 1.64 1.63 2aklA12 LEU 5 HB3 0.04 0.05 -0.01 -0.04 1.64 1.68 2aklA12 LEU 5 HG 0.03 -0.15 0.07 -0.04 1.64 1.55 2aklA12 LEU 5 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 2aklA12 LEU 5 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.81 2aklA12 PRO 6 HA 0.08 0.12 0.49 -0.51 4.44 4.62 2aklA12 PRO 6 HB2 0.29 0.11 0.00 -0.04 2.28 2.64 2aklA12 PRO 6 HB3 0.10 0.00 0.10 -0.04 2.02 2.18 2aklA12 PRO 6 HG2 0.17 0.03 0.02 -0.04 2.03 2.21 2aklA12 PRO 6 HG3 -0.04 -0.03 0.06 -0.04 2.03 1.98 2aklA12 PRO 6 HD2 0.01 0.01 0.16 -0.04 3.68 3.83 2aklA12 PRO 6 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2aklA12 PRO 7 HA 0.07 0.06 0.30 -0.51 4.44 4.36 2aklA12 PRO 7 HB2 0.02 0.01 -0.11 -0.04 2.28 2.15 2aklA12 PRO 7 HB3 0.02 0.09 0.02 -0.04 2.02 2.11 2aklA12 PRO 7 HG2 0.03 0.05 0.01 -0.04 2.03 2.08 2aklA12 PRO 7 HG3 0.03 0.11 0.03 -0.04 2.03 2.16 2aklA12 PRO 7 HD2 0.11 0.08 0.09 -0.04 3.68 3.91 2aklA12 PRO 7 HD3 0.07 0.18 0.18 -0.04 3.65 4.04 2aklA12 CYS 8 H 0.00 0.01 0.07 -0.55 8.50 8.04 2aklA12 CYS 8 HA -0.22 0.38 0.78 -0.75 4.58 4.77 2aklA12 CYS 8 HB2 -0.01 0.15 0.01 -0.04 2.97 3.08 2aklA12 CYS 8 HB3 -0.03 -0.25 0.23 -0.04 2.97 2.87 2aklA12 PRO 9 HA -0.21 0.13 0.26 -0.51 4.44 4.11 2aklA12 PRO 9 HB2 -0.34 0.06 0.07 -0.04 2.28 2.03 2aklA12 PRO 9 HB3 -0.41 0.06 0.04 -0.04 2.02 1.68 2aklA12 PRO 9 HG2 -0.84 0.03 -0.09 -0.04 2.03 1.09 2aklA12 PRO 9 HG3 -1.94 0.07 -0.01 -0.04 2.03 0.11 2aklA12 PRO 9 HD2 -1.19 0.04 0.14 -0.04 3.68 2.63 2aklA12 PRO 9 HD3 -1.22 0.31 0.10 -0.04 3.65 2.80 2aklA12 GLN 10 H -0.22 -0.27 -1.26 -0.55 8.47 6.17 2aklA12 GLN 10 HA -0.13 0.29 0.86 -0.75 4.36 4.63 2aklA12 GLN 10 HB2 -0.12 -0.13 -0.03 -0.04 2.15 1.82 2aklA12 GLN 10 HB3 -0.12 0.07 -0.01 -0.04 2.02 1.92 2aklA12 GLN 10 HG2 -0.19 0.11 -0.17 -0.04 2.40 2.12 2aklA12 GLN 10 HG3 -0.29 -0.13 -0.38 -0.04 2.39 1.56 2aklA12 GLN 10 HE21 -0.50 0.02 -0.09 -0.04 6.97 6.37 2aklA12 GLN 10 HE22 -0.28 0.03 -0.06 -0.04 7.69 7.34 2aklA12 CYS 11 H -0.09 -0.17 0.04 -0.55 8.50 7.74 2aklA12 CYS 11 HA -0.02 0.31 0.87 -0.75 4.58 4.98 2aklA12 CYS 11 HB2 0.01 -0.18 0.17 -0.04 2.97 2.93 2aklA12 CYS 11 HB3 0.03 0.05 0.06 -0.04 2.97 3.07 2aklA12 ASN 12 H -0.04 -0.05 0.26 -0.55 8.53 8.15 2aklA12 ASN 12 HA -0.02 -0.15 0.33 -0.75 4.76 4.17 2aklA12 ASN 12 HB2 -0.04 0.03 -0.31 -0.04 2.88 2.52 2aklA12 ASN 12 HB3 -0.02 0.15 0.15 -0.04 2.79 3.03 2aklA12 ASN 12 HD21 -0.01 0.04 0.07 -0.04 7.03 7.09 2aklA12 ASN 12 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2aklA12 SER 13 H 0.01 -0.10 -0.69 -0.55 8.46 7.13 2aklA12 SER 13 HA -0.02 0.18 0.33 -0.75 4.49 4.23 2aklA12 SER 13 HB2 0.06 -0.35 0.18 -0.04 3.95 3.81 2aklA12 SER 13 HB3 0.01 0.10 0.05 -0.04 3.93 4.06 2aklA12 GLU 14 H -0.05 -0.22 0.09 -0.55 8.60 7.88 2aklA12 GLU 14 HA -0.07 0.15 0.36 -0.75 4.29 3.98 2aklA12 GLU 14 HB2 -0.18 0.02 0.11 -0.04 2.09 2.01 2aklA12 GLU 14 HB3 -0.17 0.36 0.02 -0.04 1.99 2.16 2aklA12 GLU 14 HG2 -0.64 -0.10 -0.26 -0.04 2.34 1.30 2aklA12 GLU 14 HG3 -0.97 -0.00 -0.29 -0.04 2.34 1.03 2aklA12 TYR 15 H -0.02 -0.14 0.14 -0.55 8.29 7.72 2aklA12 TYR 15 HA 0.06 0.21 0.23 -0.75 4.56 4.31 2aklA12 TYR 15 HB2 0.05 -0.12 0.16 -0.04 3.06 3.10 2aklA12 TYR 15 HB3 0.06 0.06 0.19 -0.04 2.98 3.25 2aklA12 TYR 15 HD2 0.02 -0.02 0.01 -0.04 7.15 7.13 2aklA12 TYR 15 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2aklA12 THR 16 H 0.09 0.35 -0.95 -0.55 8.28 7.22 2aklA12 THR 16 HA 0.17 0.13 0.75 -0.75 4.39 4.69 2aklA12 THR 16 HB 0.11 0.17 -0.10 -0.04 4.32 4.46 2aklA12 THR 16 HG23 0.17 0.03 -0.23 -0.04 1.22 1.15 2aklA12 TYR 17 H 0.01 0.37 0.30 -0.55 8.29 8.42 2aklA12 TYR 17 HA 0.05 0.19 0.88 -0.75 4.56 4.92 2aklA12 TYR 17 HB2 0.04 -0.01 0.11 -0.04 3.06 3.15 2aklA12 TYR 17 HB3 0.06 0.04 -0.21 -0.04 2.98 2.83 2aklA12 TYR 17 HD2 0.05 0.11 -0.08 -0.04 7.15 7.18 2aklA12 TYR 17 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.69 2aklA12 GLU 18 H 0.19 0.20 0.19 -0.55 8.60 8.63 2aklA12 GLU 18 HA -0.12 0.27 1.17 -0.75 4.29 4.86 2aklA12 GLU 18 HB2 -0.01 0.07 0.04 -0.04 2.09 2.15 2aklA12 GLU 18 HB3 -0.00 0.00 0.03 -0.04 1.99 1.98 2aklA12 GLU 18 HG2 0.08 -0.05 0.21 -0.04 2.34 2.55 2aklA12 GLU 18 HG3 0.07 -0.04 0.18 -0.04 2.34 2.51 2aklA12 ASP 19 H -0.17 0.29 0.02 -0.55 8.40 8.00 2aklA12 ASP 19 HA 0.11 0.22 0.92 -0.75 4.63 5.14 2aklA12 ASP 19 HB2 0.08 0.01 -0.02 -0.04 2.71 2.74 2aklA12 ASP 19 HB3 -0.05 -0.03 0.14 -0.04 2.70 2.72 2aklA12 GLY 20 H 0.02 0.27 -0.23 -0.55 8.43 7.94 2aklA12 GLY 20 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 2aklA12 GLY 20 HA3 -0.01 0.13 0.75 -0.51 4.01 4.37 2aklA12 ALA 21 H -0.04 0.26 0.15 -0.55 8.40 8.23 2aklA12 ALA 21 HA -0.05 0.21 0.68 -0.75 4.34 4.42 2aklA12 ALA 21 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 2aklA12 LEU 22 H -0.08 0.18 -0.35 -0.55 8.37 7.58 2aklA12 LEU 22 HA -0.20 0.07 0.68 -0.75 4.35 4.15 2aklA12 LEU 22 HB2 -0.17 0.20 0.02 -0.04 1.64 1.64 2aklA12 LEU 22 HB3 -0.11 -0.00 -0.31 -0.04 1.64 1.18 2aklA12 LEU 22 HG -0.10 0.00 -0.48 -0.04 1.64 1.02 2aklA12 LEU 22 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 2aklA12 LEU 22 HD23 -0.06 -0.03 -0.13 -0.04 0.89 0.64 2aklA12 LEU 23 H -0.25 0.55 0.41 -0.55 8.37 8.53 2aklA12 LEU 23 HA -0.13 0.27 1.14 -0.75 4.35 4.88 2aklA12 LEU 23 HB2 0.31 -0.05 0.03 -0.04 1.64 1.88 2aklA12 LEU 23 HB3 0.09 0.06 0.00 -0.04 1.64 1.74 2aklA12 LEU 23 HG 0.07 0.15 -0.05 -0.04 1.64 1.77 2aklA12 LEU 23 HD13 -0.10 -0.05 -0.36 -0.04 0.93 0.39 2aklA12 LEU 23 HD23 -0.67 -0.02 0.02 -0.04 0.89 0.18 2aklA12 VAL 24 H -0.39 0.63 0.31 -0.55 8.24 8.23 2aklA12 VAL 24 HA -0.03 0.08 0.99 -0.75 4.13 4.42 2aklA12 VAL 24 HB -0.86 0.01 0.05 -0.04 2.12 1.28 2aklA12 VAL 24 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 2aklA12 VAL 24 HG23 -0.16 -0.01 -0.16 -0.04 0.95 0.58 2aklA12 CYS 25 H 0.06 0.46 0.10 -0.55 8.50 8.58 2aklA12 CYS 25 HA 0.13 0.31 1.01 -0.75 4.58 5.28 2aklA12 CYS 25 HB2 0.07 0.04 0.03 -0.04 2.97 3.07 2aklA12 CYS 25 HB3 0.07 0.18 0.29 -0.04 2.97 3.47 2aklA12 PRO 26 HA 0.10 0.09 0.44 -0.51 4.44 4.57 2aklA12 PRO 26 HB2 0.05 0.05 0.04 -0.04 2.28 2.38 2aklA12 PRO 26 HB3 0.16 0.03 0.07 -0.04 2.02 2.24 2aklA12 PRO 26 HG2 0.15 0.02 0.08 -0.04 2.03 2.24 2aklA12 PRO 26 HG3 0.21 0.04 0.08 -0.04 2.03 2.32 2aklA12 PRO 26 HD2 0.26 0.39 0.46 -0.04 3.68 4.75 2aklA12 PRO 26 HD3 0.45 0.25 0.12 -0.04 3.65 4.43 2aklA12 GLU 27 H 0.11 0.02 -0.45 -0.55 8.60 7.73 2aklA12 GLU 27 HA -0.01 0.16 0.45 -0.75 4.29 4.14 2aklA12 GLU 27 HB2 0.16 -0.00 0.09 -0.04 2.09 2.30 2aklA12 GLU 27 HB3 0.08 -0.11 0.08 -0.04 1.99 2.00 2aklA12 GLU 27 HG2 0.06 0.10 -0.06 -0.04 2.34 2.40 2aklA12 GLU 27 HG3 0.07 0.06 0.05 -0.04 2.34 2.47 2aklA12 CYS 28 H 0.05 0.02 -0.05 -0.55 8.50 7.96 2aklA12 CYS 28 HA 0.01 0.25 0.72 -0.75 4.58 4.81 2aklA12 CYS 28 HB2 -0.02 0.08 0.09 -0.04 2.97 3.09 2aklA12 CYS 28 HB3 -0.01 -0.03 -0.03 -0.04 2.97 2.87 2aklA12 ALA 29 H 0.06 0.07 -0.53 -0.55 8.40 7.44 2aklA12 ALA 29 HA 0.06 -0.00 0.26 -0.75 4.34 3.90 2aklA12 ALA 29 HB3 0.04 0.05 0.00 -0.04 1.41 1.47 2aklA12 HIS 30 H 0.11 0.31 -0.01 -0.55 8.41 8.28 2aklA12 HIS 30 HA 0.02 0.13 0.71 -0.75 4.63 4.74 2aklA12 HIS 30 HB2 -0.01 0.16 -0.38 -0.04 3.26 2.98 2aklA12 HIS 30 HB3 -0.03 -0.11 -0.08 -0.04 3.20 2.93 2aklA12 HIS 30 HD2 0.01 0.09 0.09 -0.04 6.97 7.11 2aklA12 HIS 30 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2aklA12 GLU 31 H -0.28 0.21 0.17 -0.55 8.60 8.15 2aklA12 GLU 31 HA 0.12 0.10 1.10 -0.75 4.29 4.86 2aklA12 GLU 31 HB2 0.00 0.10 0.09 -0.04 2.09 2.24 2aklA12 GLU 31 HB3 -0.02 -0.09 0.02 -0.04 1.99 1.86 2aklA12 GLU 31 HG2 -0.10 -0.03 0.06 -0.04 2.34 2.22 2aklA12 GLU 31 HG3 -0.06 0.03 -0.11 -0.04 2.34 2.15 2aklA12 TRP 32 H 0.29 0.79 0.42 -0.55 7.97 8.92 2aklA12 TRP 32 HA -0.04 0.08 0.55 -0.75 4.62 4.46 2aklA12 TRP 32 HB2 0.01 0.01 0.10 -0.04 3.23 3.31 2aklA12 TRP 32 HB3 0.03 0.08 -0.31 -0.04 3.23 2.99 2aklA12 TRP 32 HD1 -0.03 0.09 0.05 -0.04 7.22 7.29 2aklA12 TRP 32 HE1 -0.01 0.07 -0.11 -0.04 10.20 10.11 2aklA12 TRP 32 HE3 0.01 0.00 -0.05 -0.04 7.59 7.51 2aklA12 TRP 32 HZ2 -0.00 0.16 -0.07 -0.04 7.44 7.48 2aklA12 TRP 32 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 2aklA12 TRP 32 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 2aklA12 SER 33 H -0.07 0.21 0.15 -0.55 8.46 8.20 2aklA12 SER 33 HA -0.48 0.16 1.14 -0.75 4.49 4.56 2aklA12 SER 33 HB2 -0.15 0.09 0.03 -0.04 3.95 3.89 2aklA12 SER 33 HB3 -0.16 -0.13 0.06 -0.04 3.93 3.66 2aklA12 PRO 34 HA -1.16 0.14 0.29 -0.51 4.44 3.20 2aklA12 PRO 34 HB2 -0.24 0.07 0.02 -0.04 2.28 2.09 2aklA12 PRO 34 HB3 -0.37 0.10 0.11 -0.04 2.02 1.83 2aklA12 PRO 34 HG2 -0.23 -0.08 0.16 -0.04 2.03 1.84 2aklA12 PRO 34 HG3 -0.23 0.13 0.07 -0.04 2.03 1.97 2aklA12 PRO 34 HD2 -0.33 0.18 0.31 -0.04 3.68 3.80 2aklA12 PRO 34 HD3 -0.51 0.16 0.20 -0.04 3.65 3.46 2aklA12 ASN 35 H -0.24 0.10 -0.00 -0.55 8.53 7.84 2aklA12 ASN 35 HA -0.10 0.28 0.86 -0.75 4.76 5.05 2aklA12 ASN 35 HB2 -0.06 0.03 0.05 -0.04 2.88 2.85 2aklA12 ASN 35 HB3 -0.09 0.07 0.03 -0.04 2.79 2.76 2aklA12 ASN 35 HD21 -0.10 0.09 0.06 -0.04 7.03 7.04 2aklA12 ASN 35 HD22 -0.13 -0.00 0.08 -0.04 7.74 7.65 2aklA12 GLU 36 H -0.15 0.07 -0.04 -0.55 8.60 7.94 2aklA12 GLU 36 HA -0.05 0.07 0.24 -0.75 4.29 3.79 2aklA12 GLU 36 HB2 -0.10 0.01 0.08 -0.04 2.09 2.04 2aklA12 GLU 36 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.98 2aklA12 GLU 36 HG2 -0.08 -0.04 0.05 -0.04 2.34 2.23 2aklA12 GLU 36 HG3 -0.06 0.09 0.04 -0.04 2.34 2.37 2aklA12 ALA 37 H -0.11 0.23 -0.61 -0.55 8.40 7.37 2aklA12 ALA 37 HA 0.05 0.07 0.60 -0.75 4.34 4.30 2aklA12 ALA 37 HB3 0.16 0.02 0.07 -0.04 1.41 1.62 2aklA12 ALA 38 H -0.00 0.25 -0.19 -0.55 8.40 7.91 2aklA12 ALA 38 HA 0.04 0.15 0.67 -0.75 4.34 4.44 2aklA12 ALA 38 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 2aklA12 THR 39 H -0.01 0.36 0.09 -0.55 8.28 8.17 2aklA12 THR 39 HA -0.01 0.08 0.38 -0.75 4.39 4.09 2aklA12 THR 39 HB -0.02 0.04 -0.11 -0.04 4.32 4.19 2aklA12 THR 39 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.15 2aklA12 ALA 40 H -0.01 0.16 -0.27 -0.55 8.40 7.73 2aklA12 ALA 40 HA -0.00 0.06 0.38 -0.75 4.34 4.03 2aklA12 ALA 40 HB3 0.00 0.07 0.02 -0.04 1.41 1.46 2aklA12 SER 41 H -0.01 0.12 0.10 -0.55 8.46 8.12 2aklA12 SER 41 HA -0.02 0.01 0.37 -0.75 4.49 4.09 2aklA12 SER 41 HB2 -0.01 0.00 0.17 -0.04 3.95 4.07 2aklA12 SER 41 HB3 -0.02 0.05 0.04 -0.04 3.93 3.96 2aklA12 ASP 42 H -0.01 0.17 0.19 -0.55 8.40 8.20 2aklA12 ASP 42 HA -0.01 0.15 0.57 -0.75 4.63 4.59 2aklA12 ASP 42 HB2 -0.01 0.17 -0.25 -0.04 2.71 2.58 2aklA12 ASP 42 HB3 -0.01 -0.07 0.10 -0.04 2.70 2.67 2aklA12 ASP 43 H -0.01 0.14 0.15 -0.55 8.40 8.14 2aklA12 ASP 43 HA -0.01 0.11 0.40 -0.75 4.63 4.37 2aklA12 ASP 43 HB2 -0.00 0.02 0.12 -0.04 2.71 2.80 2aklA12 ASP 43 HB3 -0.01 -0.08 0.09 -0.04 2.70 2.67 2aklA12 GLY 44 H -0.01 -0.05 -0.11 -0.55 8.43 7.71 2aklA12 GLY 44 HA2 -0.01 0.06 0.15 -0.51 4.01 3.70 2aklA12 GLY 44 HA3 -0.01 0.25 0.81 -0.51 4.01 4.55 2aklA12 LYS 45 H -0.01 -0.03 0.06 -0.55 8.42 7.89 2aklA12 LYS 45 HA -0.01 0.12 0.66 -0.75 4.32 4.34 2aklA12 LYS 45 HB2 -0.01 -0.02 0.20 -0.04 1.87 1.99 2aklA12 LYS 45 HB3 -0.02 0.07 0.04 -0.04 1.79 1.84 2aklA12 LYS 45 HG2 -0.01 -0.09 -0.04 -0.04 1.46 1.28 2aklA12 LYS 45 HG3 -0.01 0.00 -0.00 -0.04 1.46 1.41 2aklA12 LYS 45 HD2 -0.01 0.09 -0.05 -0.04 1.69 1.68 2aklA12 LYS 45 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 2aklA12 LYS 45 HE2 -0.02 -0.03 -0.11 -0.04 2.99 2.78 2aklA12 LYS 45 HE3 -0.03 0.13 -0.19 -0.04 2.99 2.86 2aklA12 VAL 46 H -0.01 0.36 0.27 -0.55 8.24 8.31 2aklA12 VAL 46 HA -0.02 0.16 0.83 -0.75 4.13 4.35 2aklA12 VAL 46 HB -0.01 0.01 -0.04 -0.04 2.12 2.03 2aklA12 VAL 46 HG13 -0.01 0.03 0.07 -0.04 0.97 1.01 2aklA12 VAL 46 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.58 2aklA12 ILE 47 H -0.01 0.10 0.14 -0.55 8.25 7.93 2aklA12 ILE 47 HA -0.01 0.17 0.73 -0.75 4.18 4.32 2aklA12 ILE 47 HB -0.00 -0.08 -0.03 -0.04 1.89 1.75 2aklA12 ILE 47 HG12 -0.01 -0.10 0.15 -0.04 1.49 1.48 2aklA12 ILE 47 HG13 -0.01 0.22 0.16 -0.04 1.21 1.54 2aklA12 ILE 47 HG23 0.00 0.05 -0.28 -0.04 0.93 0.66 2aklA12 ILE 47 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.65 2aklA12 LYS 48 H 0.00 0.20 0.25 -0.55 8.42 8.32 2aklA12 LYS 48 HA -0.00 0.15 0.99 -0.75 4.32 4.70 2aklA12 LYS 48 HB2 0.00 -0.04 0.11 -0.04 1.87 1.89 2aklA12 LYS 48 HB3 -0.00 0.09 0.10 -0.04 1.79 1.94 2aklA12 LYS 48 HG2 -0.00 0.04 -0.24 -0.04 1.46 1.22 2aklA12 LYS 48 HG3 -0.00 -0.07 -0.17 -0.04 1.46 1.18 2aklA12 LYS 48 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2aklA12 LYS 48 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 2aklA12 LYS 48 HE2 -0.01 -0.04 -0.15 -0.04 2.99 2.75 2aklA12 LYS 48 HE3 -0.00 -0.17 -0.07 -0.04 2.99 2.70 2aklA12 ASP 49 H -0.00 0.62 0.26 -0.55 8.40 8.73 2aklA12 ASP 49 HA 0.01 0.31 0.87 -0.75 4.63 5.06 2aklA12 ASP 49 HB2 0.00 -0.19 0.08 -0.04 2.71 2.56 2aklA12 ASP 49 HB3 0.01 0.35 -0.10 -0.04 2.70 2.92 2aklA12 SER 50 H -0.01 0.62 0.28 -0.55 8.46 8.80 2aklA12 SER 50 HA -0.04 0.06 0.43 -0.75 4.49 4.19 2aklA12 SER 50 HB2 -0.08 -0.01 0.17 -0.04 3.95 3.99 2aklA12 SER 50 HB3 -0.09 0.05 0.04 -0.04 3.93 3.89 2aklA12 VAL 51 H -0.01 -0.04 -0.64 -0.55 8.24 7.01 2aklA12 VAL 51 HA -0.01 0.20 0.52 -0.75 4.13 4.09 2aklA12 VAL 51 HB -0.00 -0.15 0.02 -0.04 2.12 1.95 2aklA12 VAL 51 HG13 -0.00 0.03 0.07 -0.04 0.97 1.02 2aklA12 VAL 51 HG23 -0.00 0.03 0.10 -0.04 0.95 1.03 2aklA12 GLY 52 H -0.01 0.31 -0.32 -0.55 8.43 7.87 2aklA12 GLY 52 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 2aklA12 GLY 52 HA3 -0.01 0.17 0.66 -0.51 4.01 4.32 2aklA12 ASN 53 H -0.01 -0.11 -0.17 -0.55 8.53 7.70 2aklA12 ASN 53 HA -0.01 0.28 0.84 -0.75 4.76 5.12 2aklA12 ASN 53 HB2 -0.00 0.07 -0.03 -0.04 2.88 2.87 2aklA12 ASN 53 HB3 -0.00 0.10 0.04 -0.04 2.79 2.88 2aklA12 ASN 53 HD21 -0.00 0.00 -0.09 -0.04 7.03 6.90 2aklA12 ASN 53 HD22 0.00 -0.03 0.07 -0.04 7.74 7.73 2aklA12 VAL 54 H -0.01 0.19 0.17 -0.55 8.24 8.04 2aklA12 VAL 54 HA -0.00 0.18 0.90 -0.75 4.13 4.45 2aklA12 VAL 54 HB -0.01 -0.01 0.04 -0.04 2.12 2.09 2aklA12 VAL 54 HG13 -0.01 0.07 -0.08 -0.04 0.97 0.90 2aklA12 VAL 54 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 2aklA12 LEU 55 H -0.00 0.52 0.22 -0.55 8.37 8.56 2aklA12 LEU 55 HA -0.00 0.11 0.67 -0.75 4.35 4.37 2aklA12 LEU 55 HB2 0.00 0.08 -0.03 -0.04 1.64 1.65 2aklA12 LEU 55 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 2aklA12 LEU 55 HG 0.00 -0.02 -0.32 -0.04 1.64 1.26 2aklA12 LEU 55 HD13 0.01 0.00 -0.30 -0.04 0.93 0.60 2aklA12 LEU 55 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.62 2aklA12 GLN 56 H -0.00 0.11 0.16 -0.55 8.47 8.20 2aklA12 GLN 56 HA -0.01 0.24 0.87 -0.75 4.36 4.71 2aklA12 GLN 56 HB2 -0.01 0.08 -0.09 -0.04 2.15 2.09 2aklA12 GLN 56 HB3 -0.00 -0.10 0.02 -0.04 2.02 1.90 2aklA12 GLN 56 HG2 -0.01 0.03 -0.07 -0.04 2.40 2.31 2aklA12 GLN 56 HG3 -0.00 0.08 -0.25 -0.04 2.39 2.18 2aklA12 GLN 56 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.92 2aklA12 GLN 56 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 2aklA12 ASP 57 H -0.00 0.23 0.09 -0.55 8.40 8.17 2aklA12 ASP 57 HA 0.00 0.02 0.48 -0.75 4.63 4.38 2aklA12 ASP 57 HB2 -0.00 0.00 0.19 -0.04 2.71 2.86 2aklA12 ASP 57 HB3 0.00 0.05 0.25 -0.04 2.70 2.96 2aklA12 GLY 58 H 0.00 0.23 0.30 -0.55 8.43 8.41 2aklA12 GLY 58 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 2aklA12 GLY 58 HA3 0.01 0.20 0.86 -0.51 4.01 4.57 2aklA12 ASP 59 H 0.00 0.45 -0.00 -0.55 8.40 8.30 2aklA12 ASP 59 HA 0.00 0.13 0.51 -0.75 4.63 4.52 2aklA12 ASP 59 HB2 0.00 -0.00 0.18 -0.04 2.71 2.85 2aklA12 ASP 59 HB3 0.00 -0.01 0.09 -0.04 2.70 2.75 2aklA12 THR 60 H 0.00 0.08 0.24 -0.55 8.28 8.06 2aklA12 THR 60 HA 0.01 0.25 1.14 -0.75 4.39 5.04 2aklA12 THR 60 HB 0.00 -0.22 0.14 -0.04 4.32 4.20 2aklA12 THR 60 HG23 0.01 0.09 -0.18 -0.04 1.22 1.09 2aklA12 ILE 61 H 0.01 0.76 0.34 -0.55 8.25 8.81 2aklA12 ILE 61 HA 0.01 0.06 1.04 -0.75 4.18 4.54 2aklA12 ILE 61 HB 0.02 0.00 0.02 -0.04 1.89 1.89 2aklA12 ILE 61 HG12 0.01 -0.03 -0.10 -0.04 1.49 1.34 2aklA12 ILE 61 HG13 0.01 0.11 0.08 -0.04 1.21 1.37 2aklA12 ILE 61 HG23 0.01 -0.01 -0.27 -0.04 0.93 0.62 2aklA12 ILE 61 HD13 0.02 -0.01 -0.27 -0.04 0.88 0.58 2aklA12 THR 62 H 0.02 0.77 0.25 -0.55 8.28 8.77 2aklA12 THR 62 HA 0.02 0.41 0.59 -0.75 4.39 4.64 2aklA12 THR 62 HB 0.01 -0.00 -0.16 -0.04 4.32 4.13 2aklA12 THR 62 HG23 0.02 -0.04 -0.31 -0.04 1.22 0.84 2aklA12 VAL 63 H 0.02 0.37 0.16 -0.55 8.24 8.24 2aklA12 VAL 63 HA 0.06 0.11 0.76 -0.75 4.13 4.31 2aklA12 VAL 63 HB 0.03 -0.01 0.13 -0.04 2.12 2.23 2aklA12 VAL 63 HG13 0.02 -0.07 -0.19 -0.04 0.97 0.69 2aklA12 VAL 63 HG23 0.07 -0.02 0.00 -0.04 0.95 0.96 2aklA12 ILE 64 H 0.07 0.34 0.20 -0.55 8.25 8.30 2aklA12 ILE 64 HA 0.03 0.14 0.81 -0.75 4.18 4.40 2aklA12 ILE 64 HB 0.03 -0.00 0.13 -0.04 1.89 2.01 2aklA12 ILE 64 HG12 0.05 0.01 -0.28 -0.04 1.49 1.24 2aklA12 ILE 64 HG13 0.01 -0.00 -0.09 -0.04 1.21 1.09 2aklA12 ILE 64 HG23 0.02 0.02 -0.14 -0.04 0.93 0.79 2aklA12 ILE 64 HD13 0.03 0.09 -0.40 -0.04 0.88 0.57 2aklA12 LYS 65 H 0.09 0.20 -0.22 -0.55 8.42 7.93 2aklA12 LYS 65 HA 0.08 0.18 0.84 -0.75 4.32 4.67 2aklA12 LYS 65 HB2 0.43 -0.02 -0.03 -0.04 1.87 2.21 2aklA12 LYS 65 HB3 0.26 0.04 0.06 -0.04 1.79 2.10 2aklA12 LYS 65 HG2 0.11 0.01 0.00 -0.04 1.46 1.53 2aklA12 LYS 65 HG3 0.09 0.10 -0.65 -0.04 1.46 0.96 2aklA12 LYS 65 HD2 0.10 -0.06 0.00 -0.04 1.69 1.69 2aklA12 LYS 65 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2aklA12 LYS 65 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2aklA12 LYS 65 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2aklA12 ASP 66 H 0.06 0.15 0.14 -0.55 8.40 8.20 2aklA12 ASP 66 HA -0.01 0.27 1.02 -0.75 4.63 5.16 2aklA12 ASP 66 HB2 -0.01 0.05 0.06 -0.04 2.71 2.77 2aklA12 ASP 66 HB3 0.01 -0.03 0.13 -0.04 2.70 2.76 2aklA12 LEU 67 H -0.06 0.99 0.41 -0.55 8.37 9.17 2aklA12 LEU 67 HA -0.14 0.08 0.63 -0.75 4.35 4.17 2aklA12 LEU 67 HB2 -0.16 -0.04 0.07 -0.04 1.64 1.48 2aklA12 LEU 67 HB3 -0.23 0.04 0.14 -0.04 1.64 1.55 2aklA12 LEU 67 HG -0.61 0.13 -0.11 -0.04 1.64 1.00 2aklA12 LEU 67 HD13 -0.17 -0.04 -0.40 -0.04 0.93 0.29 2aklA12 LEU 67 HD23 -0.98 -0.02 -0.00 -0.04 0.89 -0.16 2aklA12 LYS 68 H -0.08 0.12 0.11 -0.55 8.42 8.01 2aklA12 LYS 68 HA -0.04 0.11 0.98 -0.75 4.32 4.62 2aklA12 LYS 68 HB2 -0.03 0.06 0.17 -0.04 1.87 2.02 2aklA12 LYS 68 HB3 -0.03 0.03 0.06 -0.04 1.79 1.81 2aklA12 LYS 68 HG2 -0.04 -0.00 0.01 -0.04 1.46 1.38 2aklA12 LYS 68 HG3 -0.04 -0.04 -0.33 -0.04 1.46 1.00 2aklA12 LYS 68 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 2aklA12 LYS 68 HD3 -0.02 0.07 -0.10 -0.04 1.68 1.58 2aklA12 LYS 68 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 2aklA12 LYS 68 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2aklA12 VAL 69 H -0.03 0.35 0.12 -0.55 8.24 8.13 2aklA12 VAL 69 HA -0.03 0.17 0.87 -0.75 4.13 4.38 2aklA12 VAL 69 HB -0.02 0.13 -0.15 -0.04 2.12 2.04 2aklA12 VAL 69 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.77 2aklA12 VAL 69 HG23 -0.02 -0.02 -0.43 -0.04 0.95 0.44 2aklA12 LYS 70 H -0.02 0.16 0.08 -0.55 8.42 8.09 2aklA12 LYS 70 HA -0.02 0.01 0.26 -0.75 4.32 3.82 2aklA12 LYS 70 HB2 -0.02 0.00 0.15 -0.04 1.87 1.97 2aklA12 LYS 70 HB3 -0.01 0.03 0.18 -0.04 1.79 1.94 2aklA12 LYS 70 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 2aklA12 LYS 70 HG3 -0.01 0.04 -0.07 -0.04 1.46 1.38 2aklA12 LYS 70 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2aklA12 LYS 70 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 2aklA12 LYS 70 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2aklA12 LYS 70 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 2aklA12 GLY 71 H -0.01 0.16 0.27 -0.55 8.43 8.30 2aklA12 GLY 71 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 2aklA12 GLY 71 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 2aklA12 SER 72 H -0.01 0.22 -0.79 -0.55 8.46 7.34 2aklA12 SER 72 HA -0.01 0.19 0.76 -0.75 4.49 4.68 2aklA12 SER 72 HB2 -0.01 -0.04 -0.15 -0.04 3.95 3.71 2aklA12 SER 72 HB3 -0.01 -0.10 0.07 -0.04 3.93 3.84 2aklA12 SER 73 H -0.01 0.15 0.14 -0.55 8.46 8.20 2aklA12 SER 73 HA -0.01 0.17 0.61 -0.75 4.49 4.52 2aklA12 SER 73 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 2aklA12 SER 73 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2aklA12 LEU 74 H -0.01 -0.09 -0.34 -0.55 8.37 7.38 2aklA12 LEU 74 HA -0.01 0.19 0.55 -0.75 4.35 4.33 2aklA12 LEU 74 HB2 -0.01 -0.02 -0.03 -0.04 1.64 1.54 2aklA12 LEU 74 HB3 -0.01 -0.03 -0.17 -0.04 1.64 1.39 2aklA12 LEU 74 HG -0.01 -0.17 -0.03 -0.04 1.64 1.39 2aklA12 LEU 74 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.89 2aklA12 LEU 74 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 2aklA12 VAL 75 H -0.01 0.17 -0.04 -0.55 8.24 7.82 2aklA12 VAL 75 HA -0.02 0.01 0.77 -0.75 4.13 4.13 2aklA12 VAL 75 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 2aklA12 VAL 75 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 2aklA12 VAL 75 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.61 2aklA12 VAL 76 H -0.03 0.43 0.18 -0.55 8.24 8.27 2aklA12 VAL 76 HA -0.02 0.05 0.65 -0.75 4.13 4.06 2aklA12 VAL 76 HB -0.07 0.03 0.14 -0.04 2.12 2.19 2aklA12 VAL 76 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.83 2aklA12 VAL 76 HG23 -0.04 -0.02 -0.21 -0.04 0.95 0.64 2aklA12 LYS 77 H -0.01 0.23 0.24 -0.55 8.42 8.33 2aklA12 LYS 77 HA -0.00 0.13 0.92 -0.75 4.32 4.61 2aklA12 LYS 77 HB2 0.00 0.06 -0.08 -0.04 1.87 1.80 2aklA12 LYS 77 HB3 -0.00 0.00 -0.12 -0.04 1.79 1.63 2aklA12 LYS 77 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 2aklA12 LYS 77 HG3 -0.00 0.07 0.06 -0.04 1.46 1.55 2aklA12 LYS 77 HD2 0.00 -0.18 -0.26 -0.04 1.69 1.22 2aklA12 LYS 77 HD3 0.00 0.13 -0.39 -0.04 1.68 1.38 2aklA12 LYS 77 HE2 0.00 0.02 -0.09 -0.04 2.99 2.87 2aklA12 LYS 77 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 2aklA12 VAL 78 H 0.02 0.08 -0.15 -0.55 8.24 7.64 2aklA12 VAL 78 HA 0.03 0.18 0.21 -0.75 4.13 3.80 2aklA12 VAL 78 HB 0.03 -0.01 -0.46 -0.04 2.12 1.65 2aklA12 VAL 78 HG13 0.02 -0.01 0.01 -0.04 0.97 0.94 2aklA12 VAL 78 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 2aklA12 GLY 79 H 0.02 0.35 0.49 -0.55 8.43 8.74 2aklA12 GLY 79 HA2 0.01 -0.02 0.24 -0.51 4.01 3.74 2aklA12 GLY 79 HA3 0.01 0.16 0.81 -0.51 4.01 4.49 2aklA12 THR 80 H 0.01 0.32 0.35 -0.55 8.28 8.41 2aklA12 THR 80 HA 0.00 0.05 0.58 -0.75 4.39 4.27 2aklA12 THR 80 HB 0.01 -0.13 0.24 -0.04 4.32 4.39 2aklA12 THR 80 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 2aklA12 LYS 81 H 0.01 0.18 0.33 -0.55 8.42 8.38 2aklA12 LYS 81 HA 0.01 0.26 0.74 -0.75 4.32 4.57 2aklA12 LYS 81 HB2 0.01 0.10 0.10 -0.04 1.87 2.03 2aklA12 LYS 81 HB3 0.00 -0.04 0.19 -0.04 1.79 1.90 2aklA12 LYS 81 HG2 0.01 0.06 -0.02 -0.04 1.46 1.47 2aklA12 LYS 81 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 2aklA12 LYS 81 HD2 0.00 -0.05 -0.53 -0.04 1.69 1.08 2aklA12 LYS 81 HD3 0.00 -0.04 -0.14 -0.04 1.68 1.46 2aklA12 LYS 81 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 2aklA12 LYS 81 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2aklA12 VAL 82 H 0.01 0.56 0.26 -0.55 8.24 8.52 2aklA12 VAL 82 HA 0.01 0.17 0.90 -0.75 4.13 4.45 2aklA12 VAL 82 HB 0.01 -0.09 0.04 -0.04 2.12 2.04 2aklA12 VAL 82 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 2aklA12 VAL 82 HG23 0.01 0.03 -0.35 -0.04 0.95 0.60 2aklA12 LYS 83 H 0.00 0.21 0.14 -0.55 8.42 8.22 2aklA12 LYS 83 HA 0.01 0.01 0.94 -0.75 4.32 4.51 2aklA12 LYS 83 HB2 0.00 0.01 0.04 -0.04 1.87 1.89 2aklA12 LYS 83 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 2aklA12 LYS 83 HG2 0.00 -0.02 0.09 -0.04 1.46 1.49 2aklA12 LYS 83 HG3 0.00 0.07 -0.16 -0.04 1.46 1.33 2aklA12 LYS 83 HD2 0.00 0.00 -0.00 -0.04 1.69 1.66 2aklA12 LYS 83 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2aklA12 LYS 83 HE2 0.00 0.04 -0.04 -0.04 2.99 2.96 2aklA12 LYS 83 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 2aklA12 ASN 84 H 0.01 0.19 -0.18 -0.55 8.53 8.00 2aklA12 ASN 84 HA 0.01 -0.01 0.30 -0.75 4.76 4.30 2aklA12 ASN 84 HB2 0.00 0.13 -0.04 -0.04 2.88 2.94 2aklA12 ASN 84 HB3 0.01 -0.02 0.25 -0.04 2.79 2.99 2aklA12 ASN 84 HD21 0.01 -0.03 0.07 -0.04 7.03 7.03 2aklA12 ASN 84 HD22 0.01 -0.02 0.14 -0.04 7.74 7.83 2aklA12 ILE 85 H 0.01 0.38 -0.01 -0.55 8.25 8.08 2aklA12 ILE 85 HA 0.01 0.11 0.58 -0.75 4.18 4.12 2aklA12 ILE 85 HB 0.01 0.02 0.03 -0.04 1.89 1.91 2aklA12 ILE 85 HG12 0.00 0.11 0.03 -0.04 1.49 1.59 2aklA12 ILE 85 HG13 0.00 -0.13 -0.24 -0.04 1.21 0.80 2aklA12 ILE 85 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2aklA12 ILE 85 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.65 2aklA12 ARG 86 H 0.00 0.80 0.32 -0.55 8.46 9.03 2aklA12 ARG 86 HA 0.00 0.11 0.87 -0.75 4.34 4.57 2aklA12 ARG 86 HB2 0.00 0.08 -0.13 -0.04 1.90 1.81 2aklA12 ARG 86 HB3 0.00 -0.07 0.03 -0.04 1.80 1.73 2aklA12 ARG 86 HG2 0.00 -0.04 -0.13 -0.04 1.67 1.46 2aklA12 ARG 86 HG3 -0.00 0.03 -0.48 -0.04 1.67 1.18 2aklA12 ARG 86 HD2 0.00 0.03 -0.05 -0.04 3.22 3.16 2aklA12 ARG 86 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 2aklA12 LEU 87 H -0.00 0.15 0.11 -0.55 8.37 8.08 2aklA12 LEU 87 HA -0.01 0.08 0.75 -0.75 4.35 4.42 2aklA12 LEU 87 HB2 -0.01 0.04 0.21 -0.04 1.64 1.85 2aklA12 LEU 87 HB3 -0.01 0.08 0.12 -0.04 1.64 1.79 2aklA12 LEU 87 HG -0.00 -0.10 -0.10 -0.04 1.64 1.40 2aklA12 LEU 87 HD13 -0.01 0.03 0.01 -0.04 0.93 0.91 2aklA12 LEU 87 HD23 -0.00 -0.06 -0.17 -0.04 0.89 0.61 2aklA12 VAL 88 H -0.02 0.35 0.25 -0.55 8.24 8.28 2aklA12 VAL 88 HA -0.02 0.18 0.63 -0.75 4.13 4.17 2aklA12 VAL 88 HB -0.04 -0.01 -0.15 -0.04 2.12 1.89 2aklA12 VAL 88 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 2aklA12 VAL 88 HG23 -0.01 0.10 -0.21 -0.04 0.95 0.79 2aklA12 ASP 89 H -0.03 0.12 0.04 -0.55 8.40 7.99 2aklA12 ASP 89 HA -0.04 0.18 0.49 -0.75 4.63 4.50 2aklA12 ASP 89 HB2 -0.02 0.02 0.11 -0.04 2.71 2.78 2aklA12 ASP 89 HB3 -0.03 -0.03 0.24 -0.04 2.70 2.84 2aklA12 GLY 90 H -0.08 0.67 0.25 -0.55 8.43 8.73 2aklA12 GLY 90 HA2 -0.12 0.07 0.16 -0.51 4.01 3.60 2aklA12 GLY 90 HA3 -0.31 0.01 0.45 -0.51 4.01 3.65 2aklA12 ASP 91 H -0.21 0.13 0.13 -0.55 8.40 7.90 2aklA12 ASP 91 HA -0.04 0.33 0.87 -0.75 4.63 5.03 2aklA12 ASP 91 HB2 0.00 -0.02 0.08 -0.04 2.71 2.74 2aklA12 ASP 91 HB3 0.05 -0.01 -0.01 -0.04 2.70 2.69 2aklA12 HIS 92 H -0.45 0.02 0.02 -0.55 8.41 7.45 2aklA12 HIS 92 HA 0.01 0.12 0.77 -0.75 4.63 4.78 2aklA12 HIS 92 HB2 0.02 -0.02 0.22 -0.04 3.26 3.44 2aklA12 HIS 92 HB3 0.01 0.04 0.05 -0.04 3.20 3.27 2aklA12 HIS 92 HD2 0.02 0.01 0.05 -0.04 6.97 7.00 2aklA12 HIS 92 HE1 0.01 0.05 0.04 -0.04 7.75 7.80 2aklA12 ASP 93 H -0.00 0.27 -0.36 -0.55 8.40 7.75 2aklA12 ASP 93 HA 0.02 0.23 0.81 -0.75 4.63 4.93 2aklA12 ASP 93 HB2 -0.12 0.02 -0.38 -0.04 2.71 2.20 2aklA12 ASP 93 HB3 -0.05 -0.04 -0.21 -0.04 2.70 2.35 2aklA12 ILE 94 H 0.03 0.42 0.14 -0.55 8.25 8.29 2aklA12 ILE 94 HA 0.00 0.23 1.04 -0.75 4.18 4.70 2aklA12 ILE 94 HB 0.03 -0.06 0.04 -0.04 1.89 1.86 2aklA12 ILE 94 HG12 0.02 0.01 -0.18 -0.04 1.49 1.30 2aklA12 ILE 94 HG13 0.01 -0.01 -0.35 -0.04 1.21 0.83 2aklA12 ILE 94 HG23 0.01 0.01 -0.24 -0.04 0.93 0.67 2aklA12 ILE 94 HD13 0.04 0.06 -0.26 -0.04 0.88 0.67 2aklA12 ASP 95 H 0.00 0.70 0.28 -0.55 8.40 8.83 2aklA12 ASP 95 HA 0.01 0.19 1.00 -0.75 4.63 5.08 2aklA12 ASP 95 HB2 0.00 -0.06 -0.01 -0.04 2.71 2.60 2aklA12 ASP 95 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 2aklA12 CYS 96 H 0.01 0.59 0.38 -0.55 8.50 8.93 2aklA12 CYS 96 HA 0.01 0.17 0.84 -0.75 4.58 4.84 2aklA12 CYS 96 HB2 0.01 0.05 -0.10 -0.04 2.97 2.89 2aklA12 CYS 96 HB3 0.01 -0.01 -0.34 -0.04 2.97 2.59 2aklA12 LYS 97 H 0.00 0.32 0.12 -0.55 8.42 8.31 2aklA12 LYS 97 HA 0.00 0.09 1.00 -0.75 4.32 4.65 2aklA12 LYS 97 HB2 0.00 0.05 0.01 -0.04 1.87 1.89 2aklA12 LYS 97 HB3 0.00 0.03 -0.04 -0.04 1.79 1.74 2aklA12 LYS 97 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 2aklA12 LYS 97 HG3 0.00 0.04 -0.08 -0.04 1.46 1.38 2aklA12 LYS 97 HD2 0.00 -0.01 -0.33 -0.04 1.69 1.32 2aklA12 LYS 97 HD3 0.00 -0.02 -0.15 -0.04 1.68 1.47 2aklA12 LYS 97 HE2 0.00 0.04 -0.12 -0.04 2.99 2.87 2aklA12 LYS 97 HE3 0.00 -0.02 -0.35 -0.04 2.99 2.58 2aklA12 ILE 98 H 0.00 0.69 0.16 -0.55 8.25 8.56 2aklA12 ILE 98 HA 0.00 0.19 0.99 -0.75 4.18 4.61 2aklA12 ILE 98 HB -0.00 0.01 0.17 -0.04 1.89 2.02 2aklA12 ILE 98 HG12 -0.00 -0.00 -0.14 -0.04 1.49 1.31 2aklA12 ILE 98 HG13 0.00 0.10 -0.31 -0.04 1.21 0.96 2aklA12 ILE 98 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 2aklA12 ILE 98 HD13 0.00 -0.02 -0.24 -0.04 0.88 0.58 2aklA12 ASP 99 H 0.00 0.25 0.06 -0.55 8.40 8.16 2aklA12 ASP 99 HA 0.00 0.02 0.46 -0.75 4.63 4.36 2aklA12 ASP 99 HB2 0.00 0.02 0.15 -0.04 2.71 2.84 2aklA12 ASP 99 HB3 0.00 0.04 0.18 -0.04 2.70 2.88 2aklA12 GLY 100 H -0.00 0.18 0.25 -0.55 8.43 8.32 2aklA12 GLY 100 HA2 -0.00 0.06 0.37 -0.51 4.01 3.92 2aklA12 GLY 100 HA3 -0.00 0.11 0.41 -0.51 4.01 4.02 2aklA12 ILE 101 H -0.00 0.23 0.16 -0.55 8.25 8.09 2aklA12 ILE 101 HA -0.00 0.23 0.94 -0.75 4.18 4.59 2aklA12 ILE 101 HB -0.00 0.02 0.03 -0.04 1.89 1.89 2aklA12 ILE 101 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 2aklA12 ILE 101 HG13 -0.00 0.12 -0.09 -0.04 1.21 1.20 2aklA12 ILE 101 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.73 2aklA12 ILE 101 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.68 2aklA12 GLY 102 H -0.00 0.32 0.37 -0.55 8.43 8.57 2aklA12 GLY 102 HA2 0.00 0.00 0.32 -0.51 4.01 3.82 2aklA12 GLY 102 HA3 -0.00 0.21 0.88 -0.51 4.01 4.59 2aklA12 ALA 103 H 0.00 0.16 0.19 -0.55 8.40 8.21 2aklA12 ALA 103 HA 0.00 0.07 0.98 -0.75 4.34 4.64 2aklA12 ALA 103 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 2aklA12 MET 104 H 0.00 0.77 0.39 -0.55 8.47 9.09 2aklA12 MET 104 HA 0.00 0.15 0.78 -0.75 4.52 4.70 2aklA12 MET 104 HB2 -0.00 0.03 -0.24 -0.04 2.15 1.90 2aklA12 MET 104 HB3 0.00 -0.02 -0.11 -0.04 2.03 1.86 2aklA12 MET 104 HG2 -0.00 0.14 -0.12 -0.04 2.63 2.61 2aklA12 MET 104 HG3 -0.01 -0.02 0.10 -0.04 2.56 2.59 2aklA12 MET 104 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.04 2aklA12 LYS 105 H 0.01 0.19 0.18 -0.55 8.42 8.23 2aklA12 LYS 105 HA 0.01 0.33 1.10 -0.75 4.32 5.02 2aklA12 LYS 105 HB2 0.03 0.01 0.01 -0.04 1.87 1.88 2aklA12 LYS 105 HB3 0.02 -0.00 -0.05 -0.04 1.79 1.71 2aklA12 LYS 105 HG2 0.01 -0.05 0.13 -0.04 1.46 1.51 2aklA12 LYS 105 HG3 0.03 0.01 -0.12 -0.04 1.46 1.34 2aklA12 LYS 105 HD2 0.02 0.01 -0.05 -0.04 1.69 1.64 2aklA12 LYS 105 HD3 0.01 0.00 -0.02 -0.04 1.68 1.64 2aklA12 LYS 105 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2aklA12 LYS 105 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2aklA12 LEU 106 H 0.03 0.47 0.26 -0.55 8.37 8.59 2aklA12 LEU 106 HA 0.03 0.16 0.86 -0.75 4.35 4.64 2aklA12 LEU 106 HB2 0.04 -0.02 -0.07 -0.04 1.64 1.55 2aklA12 LEU 106 HB3 0.05 0.02 -0.10 -0.04 1.64 1.57 2aklA12 LEU 106 HG 0.02 0.02 -0.39 -0.04 1.64 1.25 2aklA12 LEU 106 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 2aklA12 LEU 106 HD23 0.00 0.05 -0.24 -0.04 0.89 0.66 2aklA12 LYS 107 H 0.09 0.18 0.10 -0.55 8.42 8.24 2aklA12 LYS 107 HA 0.13 0.15 0.66 -0.75 4.32 4.51 2aklA12 LYS 107 HB2 0.38 0.05 0.12 -0.04 1.87 2.38 2aklA12 LYS 107 HB3 0.32 -0.11 -0.04 -0.04 1.79 1.92 2aklA12 LYS 107 HG2 0.25 0.05 0.01 -0.04 1.46 1.73 2aklA12 LYS 107 HG3 0.13 0.05 0.04 -0.04 1.46 1.64 2aklA12 LYS 107 HD2 0.06 -0.06 -0.07 -0.04 1.69 1.58 2aklA12 LYS 107 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 2aklA12 LYS 107 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 2aklA12 LYS 107 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2aklA12 SER 108 H 0.10 0.20 0.10 -0.55 8.46 8.32 2aklA12 SER 108 HA 0.05 0.15 0.38 -0.75 4.49 4.31 2aklA12 SER 108 HB2 0.05 -0.02 0.19 -0.04 3.95 4.13 2aklA12 SER 108 HB3 0.06 -0.08 0.12 -0.04 3.93 3.99 2aklA12 GLU 109 H 0.03 0.05 -0.23 -0.55 8.60 7.91 2aklA12 GLU 109 HA -0.10 0.12 0.27 -0.75 4.29 3.82 2aklA12 GLU 109 HB2 -0.30 0.08 0.07 -0.04 2.09 1.89 2aklA12 GLU 109 HB3 -0.10 0.01 0.05 -0.04 1.99 1.91 2aklA12 GLU 109 HG2 0.05 -0.20 -0.08 -0.04 2.34 2.07 2aklA12 GLU 109 HG3 -0.71 0.07 -0.23 -0.04 2.34 1.43 2aklA12 PHE 110 H 0.15 0.36 -0.63 -0.55 8.34 7.68 2aklA12 PHE 110 HA 0.00 0.25 0.92 -0.75 4.62 5.04 2aklA12 PHE 110 HB2 0.01 0.01 0.04 -0.04 3.15 3.17 2aklA12 PHE 110 HB3 0.00 -0.05 0.10 -0.04 3.06 3.08 2aklA12 PHE 110 HD2 0.00 -0.08 -0.07 -0.04 7.28 7.10 2aklA12 PHE 110 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 2aklA12 PHE 110 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 2aklA12 VAL 111 H 0.06 0.37 -0.07 -0.55 8.24 8.05 2aklA12 VAL 111 HA 0.07 0.14 0.89 -0.75 4.13 4.48 2aklA12 VAL 111 HB 0.04 -0.07 -0.04 -0.04 2.12 2.01 2aklA12 VAL 111 HG13 0.07 0.06 -0.24 -0.04 0.97 0.83 2aklA12 VAL 111 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 2aklA12 ARG 112 H 0.03 0.27 0.12 -0.55 8.46 8.32 2aklA12 ARG 112 HA 0.01 -0.07 0.64 -0.75 4.34 4.17 2aklA12 ARG 112 HB2 0.01 0.00 0.04 -0.04 1.90 1.92 2aklA12 ARG 112 HB3 0.02 0.21 0.02 -0.04 1.80 2.01 2aklA12 ARG 112 HG2 0.01 0.03 -0.33 -0.04 1.67 1.34 2aklA12 ARG 112 HG3 0.01 -0.07 0.01 -0.04 1.67 1.57 2aklA12 ARG 112 HD2 0.00 -0.05 0.00 -0.04 3.22 3.13 2aklA12 ARG 112 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2aklA12 LYS 113 H 0.01 0.07 0.06 -0.55 8.42 8.01 2aklA12 LYS 113 HA 0.01 0.01 0.58 -0.75 4.32 4.16 2aklA12 LYS 113 HB2 0.00 0.02 -0.05 -0.04 1.87 1.80 2aklA12 LYS 113 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 2aklA12 LYS 113 HG2 0.00 0.07 -0.39 -0.04 1.46 1.10 2aklA12 LYS 113 HG3 0.00 -0.10 -0.33 -0.04 1.46 0.99 2aklA12 LYS 113 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2aklA12 LYS 113 HD3 -0.00 0.05 -0.12 -0.04 1.68 1.57 2aklA12 LYS 113 HE2 -0.00 0.05 0.01 -0.04 2.99 3.00 2aklA12 LYS 113 HE3 -0.00 -0.10 -0.02 -0.04 2.99 2.82 2aklA12 VAL 114 H 0.01 0.37 0.39 -0.55 8.24 8.46 2aklA12 VAL 114 HA 0.00 0.24 0.85 -0.75 4.13 4.48 2aklA12 VAL 114 HB 0.01 -0.05 -0.05 -0.04 2.12 1.98 2aklA12 VAL 114 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2aklA12 VAL 114 HG23 0.01 0.00 -0.38 -0.04 0.95 0.54 2aklA12 GLY 115 H 0.00 0.31 0.31 -0.55 8.43 8.50 2aklA12 GLY 115 HA2 0.00 -0.05 0.40 -0.51 4.01 3.85 2aklA12 GLY 115 HA3 0.00 0.25 0.68 -0.51 4.01 4.43 2aklA12 SER 116 H 0.00 0.09 -0.31 -0.55 8.46 7.70 2aklA12 SER 116 HA 0.00 0.27 0.67 -0.75 4.49 4.67 2aklA12 SER 116 HB2 0.00 0.01 -0.07 -0.04 3.95 3.85 2aklA12 SER 116 HB3 0.00 0.03 0.01 -0.04 3.93 3.94