============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 19 1.000 4.200 -6.981 4.568 -99.200 -91.000 HIS 29 0.900 14.484 1.077 -1.870 -99.200 -91.000 PHE 46 1.000 -0.575 -2.575 -7.910 -99.200 -91.000 TRP 65 1.040 8.581 -7.215 -1.212 -99.200 -91.000 TRP6 65 1.020 9.672 -6.658 -3.225 -99.200 -91.000 TYR 74 0.840 -0.212 1.754 4.057 -99.200 -91.000 TYR 76 0.840 -2.465 -6.528 2.690 -99.200 -91.000 TYR 86 0.840 14.944 -4.300 -7.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gtjA12 GLU 1 HA -0.00 -0.05 0.16 -0.75 4.29 3.64 2gtjA12 GLU 1 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.01 2gtjA12 GLU 1 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.04 2gtjA12 GLU 1 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 2gtjA12 GLU 1 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.32 2gtjA12 LYS 2 H -0.00 0.12 0.12 -0.55 8.42 8.11 2gtjA12 LYS 2 HA -0.00 0.23 0.96 -0.75 4.32 4.75 2gtjA12 LYS 2 HB2 0.00 -0.00 0.14 -0.04 1.87 1.97 2gtjA12 LYS 2 HB3 -0.00 0.03 -0.06 -0.04 1.79 1.72 2gtjA12 LYS 2 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.34 2gtjA12 LYS 2 HG3 0.00 0.03 -0.29 -0.04 1.46 1.17 2gtjA12 LYS 2 HD2 0.00 0.06 -0.03 -0.04 1.69 1.68 2gtjA12 LYS 2 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2gtjA12 LYS 2 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2gtjA12 LYS 2 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 2gtjA12 LYS 3 H 0.00 0.16 0.18 -0.55 8.42 8.21 2gtjA12 LYS 3 HA 0.00 0.19 0.81 -0.75 4.32 4.57 2gtjA12 LYS 3 HB2 0.00 0.08 0.08 -0.04 1.87 1.99 2gtjA12 LYS 3 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 2gtjA12 LYS 3 HG2 0.00 -0.15 0.01 -0.04 1.46 1.28 2gtjA12 LYS 3 HG3 0.00 0.05 0.08 -0.04 1.46 1.56 2gtjA12 LYS 3 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2gtjA12 LYS 3 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 2gtjA12 LYS 3 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2gtjA12 LYS 3 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2gtjA12 GLU 4 H 0.00 0.19 0.13 -0.55 8.60 8.37 2gtjA12 GLU 4 HA 0.00 0.16 0.36 -0.75 4.29 4.06 2gtjA12 GLU 4 HB2 0.00 0.01 0.17 -0.04 2.09 2.23 2gtjA12 GLU 4 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 2gtjA12 GLU 4 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 2gtjA12 GLU 4 HG3 0.00 -0.01 -0.12 -0.04 2.34 2.17 2gtjA12 GLN 5 H 0.00 0.02 -0.99 -0.55 8.47 6.96 2gtjA12 GLN 5 HA 0.00 0.03 0.51 -0.75 4.36 4.16 2gtjA12 GLN 5 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2gtjA12 GLN 5 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2gtjA12 GLN 5 HG2 0.00 0.00 -0.02 -0.04 2.40 2.35 2gtjA12 GLN 5 HG3 0.01 -0.01 -0.24 -0.04 2.39 2.10 2gtjA12 GLN 5 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 2gtjA12 GLN 5 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.61 2gtjA12 LYS 6 H 0.01 0.35 0.32 -0.55 8.42 8.54 2gtjA12 LYS 6 HA 0.01 0.26 0.98 -0.75 4.32 4.82 2gtjA12 LYS 6 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 2gtjA12 LYS 6 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 2gtjA12 LYS 6 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 2gtjA12 LYS 6 HG3 0.01 0.27 0.09 -0.04 1.46 1.78 2gtjA12 LYS 6 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.58 2gtjA12 LYS 6 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 2gtjA12 LYS 6 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2gtjA12 LYS 6 HE3 0.00 0.05 0.07 -0.04 2.99 3.08 2gtjA12 GLU 7 H 0.01 0.04 0.06 -0.55 8.60 8.16 2gtjA12 GLU 7 HA 0.01 0.20 0.86 -0.75 4.29 4.60 2gtjA12 GLU 7 HB2 0.01 -0.02 0.22 -0.04 2.09 2.26 2gtjA12 GLU 7 HB3 0.01 0.05 0.12 -0.04 1.99 2.12 2gtjA12 GLU 7 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 2gtjA12 GLU 7 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.22 2gtjA12 LYS 8 H 0.01 0.33 -0.07 -0.55 8.42 8.14 2gtjA12 LYS 8 HA 0.01 0.20 0.91 -0.75 4.32 4.68 2gtjA12 LYS 8 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 2gtjA12 LYS 8 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2gtjA12 LYS 8 HG2 0.01 0.00 -0.14 -0.04 1.46 1.28 2gtjA12 LYS 8 HG3 0.01 -0.03 -0.47 -0.04 1.46 0.93 2gtjA12 LYS 8 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 2gtjA12 LYS 8 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 2gtjA12 LYS 8 HE2 0.00 -0.09 -0.02 -0.04 2.99 2.84 2gtjA12 LYS 8 HE3 0.01 0.44 0.04 -0.04 2.99 3.43 2gtjA12 GLU 9 H 0.02 0.11 0.20 -0.55 8.60 8.38 2gtjA12 GLU 9 HA 0.02 0.30 0.90 -0.75 4.29 4.75 2gtjA12 GLU 9 HB2 0.03 0.03 0.11 -0.04 2.09 2.21 2gtjA12 GLU 9 HB3 0.03 -0.17 0.19 -0.04 1.99 2.00 2gtjA12 GLU 9 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 2gtjA12 GLU 9 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 2gtjA12 LYS 10 H 0.03 0.16 0.14 -0.55 8.42 8.19 2gtjA12 LYS 10 HA 0.02 0.28 0.50 -0.75 4.32 4.37 2gtjA12 LYS 10 HB2 0.02 0.09 0.12 -0.04 1.87 2.06 2gtjA12 LYS 10 HB3 0.03 -0.13 0.21 -0.04 1.79 1.86 2gtjA12 LYS 10 HG2 0.02 -0.05 0.18 -0.04 1.46 1.57 2gtjA12 LYS 10 HG3 0.02 0.10 0.07 -0.04 1.46 1.60 2gtjA12 LYS 10 HD2 0.02 0.06 0.04 -0.04 1.69 1.77 2gtjA12 LYS 10 HD3 0.03 -0.10 0.07 -0.04 1.68 1.64 2gtjA12 LYS 10 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 2gtjA12 LYS 10 HE3 0.02 0.04 0.01 -0.04 2.99 3.01 2gtjA12 LYS 11 H 0.03 0.33 -0.86 -0.55 8.42 7.36 2gtjA12 LYS 11 HA 0.04 0.10 0.24 -0.75 4.32 3.94 2gtjA12 LYS 11 HB2 0.02 0.04 0.16 -0.04 1.87 2.05 2gtjA12 LYS 11 HB3 0.02 0.09 0.06 -0.04 1.79 1.91 2gtjA12 LYS 11 HG2 0.01 -0.03 -0.59 -0.04 1.46 0.81 2gtjA12 LYS 11 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.39 2gtjA12 LYS 11 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2gtjA12 LYS 11 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 2gtjA12 LYS 11 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 2gtjA12 LYS 11 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2gtjA12 GLU 12 H 0.05 -0.05 -0.55 -0.55 8.60 7.50 2gtjA12 GLU 12 HA 0.06 -0.07 0.24 -0.75 4.29 3.77 2gtjA12 GLU 12 HB2 0.06 0.24 -0.16 -0.04 2.09 2.19 2gtjA12 GLU 12 HB3 -0.00 -0.03 0.17 -0.04 1.99 2.08 2gtjA12 GLU 12 HG2 0.53 -0.02 -0.20 -0.04 2.34 2.61 2gtjA12 GLU 12 HG3 0.18 -0.09 -0.01 -0.04 2.34 2.38 2gtjA12 GLN 13 H 0.02 0.39 -0.12 -0.55 8.47 8.22 2gtjA12 GLN 13 HA -0.01 0.20 0.63 -0.75 4.36 4.43 2gtjA12 GLN 13 HB2 0.01 0.10 0.06 -0.04 2.15 2.28 2gtjA12 GLN 13 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2gtjA12 GLN 13 HG2 0.01 -0.03 -0.11 -0.04 2.40 2.23 2gtjA12 GLN 13 HG3 0.00 0.00 0.09 -0.04 2.39 2.44 2gtjA12 GLN 13 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2gtjA12 GLN 13 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2gtjA12 GLU 14 H 0.04 0.03 -0.07 -0.55 8.60 8.06 2gtjA12 GLU 14 HA 0.04 0.13 0.23 -0.75 4.29 3.94 2gtjA12 GLU 14 HB2 0.08 0.09 0.03 -0.04 2.09 2.25 2gtjA12 GLU 14 HB3 0.06 0.01 0.10 -0.04 1.99 2.12 2gtjA12 GLU 14 HG2 0.09 -0.19 0.03 -0.04 2.34 2.23 2gtjA12 GLU 14 HG3 0.18 0.10 -0.14 -0.04 2.34 2.44 2gtjA12 ILE 15 H 0.09 0.09 -0.48 -0.55 8.25 7.40 2gtjA12 ILE 15 HA 0.31 0.08 0.07 -0.75 4.18 3.89 2gtjA12 ILE 15 HB 0.40 -0.01 0.03 -0.04 1.89 2.27 2gtjA12 ILE 15 HG12 -0.10 -0.06 0.05 -0.04 1.49 1.34 2gtjA12 ILE 15 HG13 -0.04 0.12 -0.04 -0.04 1.21 1.21 2gtjA12 ILE 15 HG23 0.21 -0.02 0.05 -0.04 0.93 1.12 2gtjA12 ILE 15 HD13 -0.27 -0.01 -0.19 -0.04 0.88 0.37 2gtjA12 LYS 16 H 0.02 0.32 -0.49 -0.55 8.42 7.71 2gtjA12 LYS 16 HA 0.00 0.00 0.43 -0.75 4.32 3.99 2gtjA12 LYS 16 HB2 -0.00 0.22 0.19 -0.04 1.87 2.23 2gtjA12 LYS 16 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 2gtjA12 LYS 16 HG2 -0.03 0.02 0.08 -0.04 1.46 1.50 2gtjA12 LYS 16 HG3 -0.05 -0.09 0.10 -0.04 1.46 1.38 2gtjA12 LYS 16 HD2 -0.07 -0.15 0.06 -0.04 1.69 1.49 2gtjA12 LYS 16 HD3 -0.04 0.07 0.17 -0.04 1.68 1.84 2gtjA12 LYS 16 HE2 -0.07 -0.02 0.04 -0.04 2.99 2.90 2gtjA12 LYS 16 HE3 -0.15 -0.07 0.03 -0.04 2.99 2.75 2gtjA12 LYS 17 H 0.01 0.31 -0.01 -0.55 8.42 8.18 2gtjA12 LYS 17 HA -0.00 0.11 0.45 -0.75 4.32 4.12 2gtjA12 LYS 17 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 2gtjA12 LYS 17 HB3 -0.01 0.04 0.16 -0.04 1.79 1.94 2gtjA12 LYS 17 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.42 2gtjA12 LYS 17 HG3 0.00 -0.04 0.04 -0.04 1.46 1.41 2gtjA12 LYS 17 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 2gtjA12 LYS 17 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2gtjA12 LYS 17 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2gtjA12 LYS 17 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2gtjA12 LYS 18 H -0.00 0.14 -0.99 -0.55 8.42 7.02 2gtjA12 LYS 18 HA -0.11 0.16 0.67 -0.75 4.32 4.28 2gtjA12 LYS 18 HB2 -0.20 0.04 0.12 -0.04 1.87 1.79 2gtjA12 LYS 18 HB3 -0.63 0.01 -0.06 -0.04 1.79 1.08 2gtjA12 LYS 18 HG2 0.02 0.28 -0.19 -0.04 1.46 1.54 2gtjA12 LYS 18 HG3 0.17 -0.14 -0.30 -0.04 1.46 1.15 2gtjA12 LYS 18 HD2 -0.05 0.07 -0.10 -0.04 1.69 1.58 2gtjA12 LYS 18 HD3 0.04 -0.05 -0.11 -0.04 1.68 1.52 2gtjA12 LYS 18 HE2 0.18 -0.06 -0.09 -0.04 2.99 2.97 2gtjA12 LYS 18 HE3 -0.21 0.04 -0.07 -0.04 2.99 2.71 2gtjA12 PHE 19 H 0.03 0.43 0.13 -0.55 8.34 8.39 2gtjA12 PHE 19 HA -0.12 0.09 0.58 -0.75 4.62 4.42 2gtjA12 PHE 19 HB2 0.00 -0.10 0.02 -0.04 3.15 3.04 2gtjA12 PHE 19 HB3 0.03 -0.00 -0.06 -0.04 3.06 2.99 2gtjA12 PHE 19 HD2 0.10 0.06 -0.21 -0.04 7.28 7.19 2gtjA12 PHE 19 HE2 0.16 0.12 -0.29 -0.04 7.38 7.33 2gtjA12 PHE 19 HZ 0.22 -0.02 -0.27 -0.04 7.32 7.21 2gtjA12 LYS 20 H 0.07 0.10 -0.14 -0.55 8.42 7.90 2gtjA12 LYS 20 HA 0.04 0.02 0.37 -0.75 4.32 3.99 2gtjA12 LYS 20 HB2 -0.02 -0.03 -0.16 -0.04 1.87 1.63 2gtjA12 LYS 20 HB3 -0.02 0.30 0.17 -0.04 1.79 2.20 2gtjA12 LYS 20 HG2 0.03 0.07 -0.10 -0.04 1.46 1.42 2gtjA12 LYS 20 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.26 2gtjA12 LYS 20 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 2gtjA12 LYS 20 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.63 2gtjA12 LYS 20 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 2gtjA12 LYS 20 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2gtjA12 LEU 21 H 0.06 0.11 0.13 -0.55 8.37 8.12 2gtjA12 LEU 21 HA 0.10 0.32 0.84 -0.75 4.35 4.86 2gtjA12 LEU 21 HB2 -0.00 -0.14 0.14 -0.04 1.64 1.60 2gtjA12 LEU 21 HB3 0.01 0.09 -0.03 -0.04 1.64 1.66 2gtjA12 LEU 21 HG -0.05 -0.03 -0.07 -0.04 1.64 1.44 2gtjA12 LEU 21 HD13 0.08 0.03 -0.33 -0.04 0.93 0.67 2gtjA12 LEU 21 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2gtjA12 THR 22 H 0.01 -0.04 0.11 -0.55 8.28 7.81 2gtjA12 THR 22 HA -0.00 -0.07 0.38 -0.75 4.39 3.94 2gtjA12 THR 22 HB 0.00 -0.06 0.05 -0.04 4.32 4.28 2gtjA12 THR 22 HG23 0.01 0.01 -0.21 -0.04 1.22 0.99 2gtjA12 GLY 23 H -0.01 0.09 -0.00 -0.55 8.43 7.96 2gtjA12 GLY 23 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.73 2gtjA12 GLY 23 HA3 0.00 0.27 0.64 -0.51 4.01 4.41 2gtjA12 PRO 24 HA -0.01 0.01 0.49 -0.51 4.44 4.42 2gtjA12 PRO 24 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2gtjA12 PRO 24 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2gtjA12 PRO 24 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 2gtjA12 PRO 24 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2gtjA12 PRO 24 HD2 -0.00 0.16 0.21 -0.04 3.68 4.00 2gtjA12 PRO 24 HD3 -0.00 0.08 0.20 -0.04 3.65 3.89 2gtjA12 ILE 25 H -0.01 0.20 0.23 -0.55 8.25 8.12 2gtjA12 ILE 25 HA -0.02 0.14 0.66 -0.75 4.18 4.21 2gtjA12 ILE 25 HB -0.01 0.13 -0.30 -0.04 1.89 1.67 2gtjA12 ILE 25 HG12 -0.03 -0.11 -0.17 -0.04 1.49 1.14 2gtjA12 ILE 25 HG13 -0.03 0.11 -0.01 -0.04 1.21 1.24 2gtjA12 ILE 25 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.76 2gtjA12 ILE 25 HD13 -0.03 0.02 0.14 -0.04 0.88 0.97 2gtjA12 GLN 26 H -0.03 0.26 0.16 -0.55 8.47 8.31 2gtjA12 GLN 26 HA -0.01 0.16 0.84 -0.75 4.36 4.60 2gtjA12 GLN 26 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.18 2gtjA12 GLN 26 HB3 -0.03 -0.01 -0.09 -0.04 2.02 1.85 2gtjA12 GLN 26 HG2 -0.05 -0.06 -0.06 -0.04 2.40 2.19 2gtjA12 GLN 26 HG3 -0.07 0.28 -0.41 -0.04 2.39 2.16 2gtjA12 GLN 26 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.82 2gtjA12 GLN 26 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.56 2gtjA12 VAL 27 H -0.04 0.10 0.13 -0.55 8.24 7.88 2gtjA12 VAL 27 HA -0.07 0.16 0.72 -0.75 4.13 4.18 2gtjA12 VAL 27 HB -0.06 0.00 0.11 -0.04 2.12 2.13 2gtjA12 VAL 27 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.72 2gtjA12 VAL 27 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.78 2gtjA12 ILE 28 H -0.12 0.79 0.51 -0.55 8.25 8.87 2gtjA12 ILE 28 HA -0.23 0.15 0.74 -0.75 4.18 4.09 2gtjA12 ILE 28 HB -0.18 -0.06 0.04 -0.04 1.89 1.64 2gtjA12 ILE 28 HG12 -0.12 0.21 0.12 -0.04 1.49 1.66 2gtjA12 ILE 28 HG13 -0.13 -0.10 -0.03 -0.04 1.21 0.91 2gtjA12 ILE 28 HG23 -0.37 -0.02 -0.03 -0.04 0.93 0.47 2gtjA12 ILE 28 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 2gtjA12 HIS 29 H -0.11 0.22 0.27 -0.55 8.41 8.25 2gtjA12 HIS 29 HA -0.10 0.17 0.68 -0.75 4.63 4.63 2gtjA12 HIS 29 HB2 -0.21 -0.12 -0.15 -0.04 3.26 2.73 2gtjA12 HIS 29 HB3 -0.16 -0.14 0.07 -0.04 3.20 2.93 2gtjA12 HIS 29 HD2 -0.08 -0.14 0.09 -0.04 6.97 6.80 2gtjA12 HIS 29 HE1 -0.09 -0.06 -0.01 -0.04 7.75 7.54 2gtjA12 LEU 30 H 0.03 0.24 0.20 -0.55 8.37 8.29 2gtjA12 LEU 30 HA -0.05 0.19 1.13 -0.75 4.35 4.87 2gtjA12 LEU 30 HB2 -0.03 -0.03 0.19 -0.04 1.64 1.73 2gtjA12 LEU 30 HB3 -0.04 0.10 0.05 -0.04 1.64 1.71 2gtjA12 LEU 30 HG -0.03 0.04 -0.01 -0.04 1.64 1.60 2gtjA12 LEU 30 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.75 2gtjA12 LEU 30 HD23 -0.01 -0.04 -0.06 -0.04 0.89 0.74 2gtjA12 ALA 31 H -0.08 0.65 0.36 -0.55 8.40 8.78 2gtjA12 ALA 31 HA -0.08 0.22 0.98 -0.75 4.34 4.70 2gtjA12 ALA 31 HB3 -0.08 -0.04 -0.20 -0.04 1.41 1.05 2gtjA12 LYS 32 H -0.04 0.81 0.27 -0.55 8.42 8.91 2gtjA12 LYS 32 HA -0.04 0.04 0.95 -0.75 4.32 4.51 2gtjA12 LYS 32 HB2 -0.01 0.08 0.03 -0.04 1.87 1.93 2gtjA12 LYS 32 HB3 0.00 0.05 0.18 -0.04 1.79 1.99 2gtjA12 LYS 32 HG2 0.01 0.02 -0.31 -0.04 1.46 1.14 2gtjA12 LYS 32 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.39 2gtjA12 LYS 32 HD2 0.01 0.00 -0.03 -0.04 1.69 1.64 2gtjA12 LYS 32 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2gtjA12 LYS 32 HE2 0.02 0.05 -0.02 -0.04 2.99 2.99 2gtjA12 LYS 32 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2gtjA12 ALA 33 H -0.06 -0.00 0.14 -0.55 8.40 7.92 2gtjA12 ALA 33 HA -0.15 0.15 0.71 -0.75 4.34 4.30 2gtjA12 ALA 33 HB3 0.11 0.01 0.06 -0.04 1.41 1.54 2gtjA12 CYS 34 H 0.07 0.57 0.43 -0.55 8.50 9.02 2gtjA12 CYS 34 HA 0.06 0.05 0.42 -0.75 4.58 4.34 2gtjA12 CYS 34 HB2 0.05 -0.05 -0.23 -0.04 2.97 2.70 2gtjA12 CYS 34 HB3 0.08 0.09 -0.42 -0.04 2.97 2.68 2gtjA12 CYS 35 H 0.25 0.18 -0.22 -0.55 8.50 8.15 2gtjA12 CYS 35 HA 0.06 0.15 0.78 -0.75 4.58 4.82 2gtjA12 CYS 35 HB2 0.07 0.12 -0.20 -0.04 2.97 2.92 2gtjA12 CYS 35 HB3 0.13 -0.07 0.03 -0.04 2.97 3.02 2gtjA12 ASP 36 H 0.02 0.20 0.06 -0.55 8.40 8.14 2gtjA12 ASP 36 HA -0.02 0.25 0.99 -0.75 4.63 5.09 2gtjA12 ASP 36 HB2 -0.02 0.11 0.16 -0.04 2.71 2.92 2gtjA12 ASP 36 HB3 0.01 -0.30 0.25 -0.04 2.70 2.62 2gtjA12 VAL 37 H -0.39 0.51 0.29 -0.55 8.24 8.09 2gtjA12 VAL 37 HA -0.16 0.23 0.92 -0.75 4.13 4.37 2gtjA12 VAL 37 HB -0.29 0.06 -0.11 -0.04 2.12 1.74 2gtjA12 VAL 37 HG13 -1.12 0.02 0.03 -0.04 0.97 -0.14 2gtjA12 VAL 37 HG23 -0.15 -0.05 0.08 -0.04 0.95 0.79 2gtjA12 LYS 38 H -0.14 0.15 0.06 -0.55 8.42 7.93 2gtjA12 LYS 38 HA -0.12 0.20 0.90 -0.75 4.32 4.54 2gtjA12 LYS 38 HB2 -0.05 0.03 0.12 -0.04 1.87 1.93 2gtjA12 LYS 38 HB3 -0.07 0.04 -0.14 -0.04 1.79 1.58 2gtjA12 LYS 38 HG2 -0.05 0.03 -0.15 -0.04 1.46 1.26 2gtjA12 LYS 38 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.38 2gtjA12 LYS 38 HD2 -0.06 0.05 -0.05 -0.04 1.69 1.59 2gtjA12 LYS 38 HD3 -0.07 -0.12 -0.05 -0.04 1.68 1.40 2gtjA12 LYS 38 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 2gtjA12 LYS 38 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.83 2gtjA12 GLY 39 H -0.18 0.08 -0.22 -0.55 8.43 7.56 2gtjA12 GLY 39 HA2 -0.06 -0.00 -0.12 -0.51 4.01 3.31 2gtjA12 GLY 39 HA3 -0.04 0.25 0.75 -0.51 4.01 4.46 2gtjA12 GLY 40 H -0.07 0.08 -0.04 -0.55 8.43 7.86 2gtjA12 GLY 40 HA2 -0.02 0.08 0.38 -0.51 4.01 3.94 2gtjA12 GLY 40 HA3 -0.03 0.03 0.30 -0.51 4.01 3.81 2gtjA12 LYS 41 H 0.00 0.28 0.23 -0.55 8.42 8.38 2gtjA12 LYS 41 HA 0.02 -0.02 0.35 -0.75 4.32 3.93 2gtjA12 LYS 41 HB2 0.01 -0.06 -0.06 -0.04 1.87 1.73 2gtjA12 LYS 41 HB3 0.03 0.17 0.11 -0.04 1.79 2.05 2gtjA12 LYS 41 HG2 0.03 0.05 0.01 -0.04 1.46 1.52 2gtjA12 LYS 41 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 2gtjA12 LYS 41 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2gtjA12 LYS 41 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2gtjA12 LYS 41 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2gtjA12 LYS 41 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 2gtjA12 ASN 42 H 0.04 0.08 -0.04 -0.55 8.53 8.07 2gtjA12 ASN 42 HA 0.08 -0.05 0.33 -0.75 4.76 4.38 2gtjA12 ASN 42 HB2 0.15 0.17 0.02 -0.04 2.88 3.18 2gtjA12 ASN 42 HB3 0.33 0.00 0.08 -0.04 2.79 3.16 2gtjA12 ASN 42 HD21 0.17 -0.00 -0.01 -0.04 7.03 7.15 2gtjA12 ASN 42 HD22 0.09 -0.01 -0.01 -0.04 7.74 7.76 2gtjA12 GLU 43 H 0.02 0.07 -0.07 -0.55 8.60 8.07 2gtjA12 GLU 43 HA 0.02 0.82 0.72 -0.75 4.29 5.10 2gtjA12 GLU 43 HB2 0.05 0.32 -0.65 -0.04 2.09 1.76 2gtjA12 GLU 43 HB3 -0.02 -0.41 -0.13 -0.04 1.99 1.39 2gtjA12 GLU 43 HG2 0.10 -0.06 0.07 -0.04 2.34 2.40 2gtjA12 GLU 43 HG3 0.14 0.40 0.07 -0.04 2.34 2.90 2gtjA12 LEU 44 H 0.10 0.15 -0.07 -0.55 8.37 8.00 2gtjA12 LEU 44 HA -0.01 0.14 0.54 -0.75 4.35 4.26 2gtjA12 LEU 44 HB2 0.10 -0.12 -0.15 -0.04 1.64 1.43 2gtjA12 LEU 44 HB3 0.51 0.02 -0.21 -0.04 1.64 1.92 2gtjA12 LEU 44 HG -0.00 -0.08 -0.29 -0.04 1.64 1.23 2gtjA12 LEU 44 HD13 -0.02 0.00 -0.25 -0.04 0.93 0.62 2gtjA12 LEU 44 HD23 0.15 -0.05 -0.20 -0.04 0.89 0.74 2gtjA12 SER 45 H 0.01 0.16 0.02 -0.55 8.46 8.11 2gtjA12 SER 45 HA -0.24 0.15 0.88 -0.75 4.49 4.53 2gtjA12 SER 45 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.96 2gtjA12 SER 45 HB3 -0.07 0.11 0.02 -0.04 3.93 3.95 2gtjA12 PHE 46 H -0.50 0.41 0.20 -0.55 8.34 7.90 2gtjA12 PHE 46 HA -0.02 0.17 0.74 -0.75 4.62 4.76 2gtjA12 PHE 46 HB2 -0.01 0.01 0.00 -0.04 3.15 3.11 2gtjA12 PHE 46 HB3 -0.03 0.03 -0.22 -0.04 3.06 2.80 2gtjA12 PHE 46 HD2 -0.01 -0.02 -0.42 -0.04 7.28 6.79 2gtjA12 PHE 46 HE2 0.00 0.00 -0.04 -0.04 7.38 7.31 2gtjA12 PHE 46 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.18 2gtjA12 LYS 47 H 0.18 0.17 0.17 -0.55 8.42 8.39 2gtjA12 LYS 47 HA 0.04 0.11 0.92 -0.75 4.32 4.64 2gtjA12 LYS 47 HB2 0.05 0.05 -0.05 -0.04 1.87 1.87 2gtjA12 LYS 47 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 2gtjA12 LYS 47 HG2 0.03 -0.14 -0.20 -0.04 1.46 1.12 2gtjA12 LYS 47 HG3 0.02 0.06 -0.05 -0.04 1.46 1.45 2gtjA12 LYS 47 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.57 2gtjA12 LYS 47 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2gtjA12 LYS 47 HE2 -0.02 -0.07 -0.00 -0.04 2.99 2.86 2gtjA12 LYS 47 HE3 -0.03 0.03 -0.33 -0.04 2.99 2.61 2gtjA12 GLN 48 H 0.05 0.10 0.06 -0.55 8.47 8.14 2gtjA12 GLN 48 HA 0.10 0.21 0.23 -0.75 4.36 4.15 2gtjA12 GLN 48 HB2 0.03 -0.00 0.09 -0.04 2.15 2.23 2gtjA12 GLN 48 HB3 0.04 0.09 -0.04 -0.04 2.02 2.07 2gtjA12 GLN 48 HG2 0.06 0.11 -0.41 -0.04 2.40 2.13 2gtjA12 GLN 48 HG3 0.04 -0.17 0.01 -0.04 2.39 2.24 2gtjA12 GLN 48 HE21 0.02 0.02 0.04 -0.04 6.97 7.01 2gtjA12 GLN 48 HE22 0.03 0.11 0.08 -0.04 7.69 7.87 2gtjA12 GLY 49 H 0.05 0.64 0.33 -0.55 8.43 8.90 2gtjA12 GLY 49 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 2gtjA12 GLY 49 HA3 0.02 0.13 0.38 -0.51 4.01 4.03 2gtjA12 GLU 50 H 0.04 0.30 -0.04 -0.55 8.60 8.36 2gtjA12 GLU 50 HA 0.01 0.16 0.59 -0.75 4.29 4.30 2gtjA12 GLU 50 HB2 0.06 -0.05 0.14 -0.04 2.09 2.20 2gtjA12 GLU 50 HB3 0.02 0.04 0.04 -0.04 1.99 2.04 2gtjA12 GLU 50 HG2 0.06 0.11 -0.07 -0.04 2.34 2.41 2gtjA12 GLU 50 HG3 0.08 -0.19 0.12 -0.04 2.34 2.31 2gtjA12 GLN 51 H -0.03 -0.20 -0.05 -0.55 8.47 7.64 2gtjA12 GLN 51 HA -0.06 0.07 0.58 -0.75 4.36 4.20 2gtjA12 GLN 51 HB2 -0.02 -0.01 -0.10 -0.04 2.15 1.97 2gtjA12 GLN 51 HB3 -0.03 0.20 0.37 -0.04 2.02 2.52 2gtjA12 GLN 51 HG2 -0.05 0.12 0.02 -0.04 2.40 2.45 2gtjA12 GLN 51 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.27 2gtjA12 GLN 51 HE21 -0.05 0.04 -0.29 -0.04 6.97 6.62 2gtjA12 GLN 51 HE22 -0.05 -0.07 -0.13 -0.04 7.69 7.40 2gtjA12 ILE 52 H -0.10 0.85 0.30 -0.55 8.25 8.75 2gtjA12 ILE 52 HA -0.13 0.28 0.87 -0.75 4.18 4.45 2gtjA12 ILE 52 HB -0.20 -0.10 -0.18 -0.04 1.89 1.38 2gtjA12 ILE 52 HG12 -0.26 0.11 -0.34 -0.04 1.49 0.96 2gtjA12 ILE 52 HG13 -0.26 -0.18 -0.26 -0.04 1.21 0.47 2gtjA12 ILE 52 HG23 -0.22 0.03 -0.14 -0.04 0.93 0.57 2gtjA12 ILE 52 HD13 -1.06 0.00 -0.22 -0.04 0.88 -0.44 2gtjA12 GLU 53 H -0.14 0.65 0.38 -0.55 8.60 8.95 2gtjA12 GLU 53 HA -0.09 0.20 1.33 -0.75 4.29 4.97 2gtjA12 GLU 53 HB2 -0.11 -0.04 0.05 -0.04 2.09 1.94 2gtjA12 GLU 53 HB3 -0.08 0.09 0.13 -0.04 1.99 2.09 2gtjA12 GLU 53 HG2 -0.07 0.05 -0.08 -0.04 2.34 2.19 2gtjA12 GLU 53 HG3 -0.09 -0.02 -0.17 -0.04 2.34 2.02 2gtjA12 ILE 54 H -0.09 0.65 0.30 -0.55 8.25 8.56 2gtjA12 ILE 54 HA -0.11 0.17 0.98 -0.75 4.18 4.48 2gtjA12 ILE 54 HB -0.16 -0.07 -0.09 -0.04 1.89 1.53 2gtjA12 ILE 54 HG12 -0.52 0.01 -0.19 -0.04 1.49 0.76 2gtjA12 ILE 54 HG13 -0.24 0.04 -0.40 -0.04 1.21 0.56 2gtjA12 ILE 54 HG23 -0.13 0.02 -0.03 -0.04 0.93 0.75 2gtjA12 ILE 54 HD13 -0.12 0.10 -0.13 -0.04 0.88 0.69 2gtjA12 ILE 55 H -0.10 0.59 0.36 -0.55 8.25 8.55 2gtjA12 ILE 55 HA -0.08 0.24 1.16 -0.75 4.18 4.75 2gtjA12 ILE 55 HB 0.00 0.05 -0.13 -0.04 1.89 1.78 2gtjA12 ILE 55 HG12 -0.03 -0.01 0.09 -0.04 1.49 1.50 2gtjA12 ILE 55 HG13 0.31 -0.00 -0.12 -0.04 1.21 1.36 2gtjA12 ILE 55 HG23 0.02 -0.01 -0.41 -0.04 0.93 0.50 2gtjA12 ILE 55 HD13 -0.07 -0.03 -0.21 -0.04 0.88 0.53 2gtjA12 ARG 56 H -0.19 0.22 0.28 -0.55 8.46 8.22 2gtjA12 ARG 56 HA -0.08 0.23 1.12 -0.75 4.34 4.85 2gtjA12 ARG 56 HB2 -0.11 0.02 -0.14 -0.04 1.90 1.62 2gtjA12 ARG 56 HB3 -0.56 -0.07 0.04 -0.04 1.80 1.17 2gtjA12 ARG 56 HG2 0.49 0.05 -0.23 -0.04 1.67 1.94 2gtjA12 ARG 56 HG3 0.10 -0.13 0.12 -0.04 1.67 1.72 2gtjA12 ARG 56 HD2 0.09 -0.08 -0.01 -0.04 3.22 3.18 2gtjA12 ARG 56 HD3 0.27 -0.09 -0.11 -0.04 3.22 3.25 2gtjA12 ILE 57 H -0.01 0.12 0.17 -0.55 8.25 7.98 2gtjA12 ILE 57 HA 0.11 0.11 0.86 -0.75 4.18 4.50 2gtjA12 ILE 57 HB -0.26 0.03 -0.06 -0.04 1.89 1.56 2gtjA12 ILE 57 HG12 -0.07 0.02 0.03 -0.04 1.49 1.42 2gtjA12 ILE 57 HG13 -0.21 0.03 -0.07 -0.04 1.21 0.92 2gtjA12 ILE 57 HG23 -1.45 -0.02 -0.15 -0.04 0.93 -0.74 2gtjA12 ILE 57 HD13 -0.19 -0.03 -0.14 -0.04 0.88 0.48 2gtjA12 THR 58 H 0.09 -0.02 0.16 -0.55 8.28 7.96 2gtjA12 THR 58 HA 0.15 0.19 0.88 -0.75 4.39 4.85 2gtjA12 THR 58 HB 0.07 0.03 0.03 -0.04 4.32 4.41 2gtjA12 THR 58 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 2gtjA12 ASP 59 H 0.08 0.07 0.12 -0.55 8.40 8.13 2gtjA12 ASP 59 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 2gtjA12 ASP 59 HB2 0.04 -0.10 0.00 -0.04 2.71 2.61 2gtjA12 ASP 59 HB3 0.07 0.22 0.25 -0.04 2.70 3.20 2gtjA12 ASN 60 H -0.02 0.03 0.05 -0.55 8.53 8.04 2gtjA12 ASN 60 HA -0.71 0.39 0.85 -0.75 4.76 4.54 2gtjA12 ASN 60 HB2 -0.33 -0.10 0.04 -0.04 2.88 2.45 2gtjA12 ASN 60 HB3 -0.03 0.07 -0.18 -0.04 2.79 2.61 2gtjA12 ASN 60 HD21 0.25 0.33 -0.01 -0.04 7.03 7.56 2gtjA12 ASN 60 HD22 0.17 -0.07 0.01 -0.04 7.74 7.81 2gtjA12 PRO 61 HA -0.12 0.11 0.47 -0.51 4.44 4.39 2gtjA12 PRO 61 HB2 -0.15 -0.05 0.11 -0.04 2.28 2.15 2gtjA12 PRO 61 HB3 -0.12 0.03 0.06 -0.04 2.02 1.95 2gtjA12 PRO 61 HG2 -0.25 0.28 0.21 -0.04 2.03 2.23 2gtjA12 PRO 61 HG3 -0.21 0.11 -0.03 -0.04 2.03 1.87 2gtjA12 PRO 61 HD2 -0.62 -0.09 0.25 -0.04 3.68 3.18 2gtjA12 PRO 61 HD3 -0.78 0.47 0.31 -0.04 3.65 3.61 2gtjA12 GLU 62 H -0.17 0.14 0.08 -0.55 8.60 8.10 2gtjA12 GLU 62 HA -0.05 0.13 0.40 -0.75 4.29 4.01 2gtjA12 GLU 62 HB2 -0.05 0.05 0.09 -0.04 2.09 2.15 2gtjA12 GLU 62 HB3 -0.03 -0.12 0.12 -0.04 1.99 1.92 2gtjA12 GLU 62 HG2 0.01 0.05 -0.03 -0.04 2.34 2.34 2gtjA12 GLU 62 HG3 -0.02 -0.01 -0.20 -0.04 2.34 2.07 2gtjA12 GLY 63 H -0.08 -0.03 -0.07 -0.55 8.43 7.69 2gtjA12 GLY 63 HA2 -0.03 0.06 0.22 -0.51 4.01 3.75 2gtjA12 GLY 63 HA3 -0.05 0.23 0.84 -0.51 4.01 4.52 2gtjA12 LYS 64 H 0.00 -0.08 0.16 -0.55 8.42 7.95 2gtjA12 LYS 64 HA -0.14 0.07 1.02 -0.75 4.32 4.51 2gtjA12 LYS 64 HB2 0.11 0.23 -0.05 -0.04 1.87 2.11 2gtjA12 LYS 64 HB3 0.03 -0.01 -0.09 -0.04 1.79 1.68 2gtjA12 LYS 64 HG2 0.11 -0.20 0.00 -0.04 1.46 1.34 2gtjA12 LYS 64 HG3 0.33 0.09 -0.31 -0.04 1.46 1.53 2gtjA12 LYS 64 HD2 0.09 -0.07 -0.04 -0.04 1.69 1.63 2gtjA12 LYS 64 HD3 0.24 0.08 -0.01 -0.04 1.68 1.95 2gtjA12 LYS 64 HE2 0.22 0.26 -0.37 -0.04 2.99 3.05 2gtjA12 LYS 64 HE3 0.10 -0.24 -0.15 -0.04 2.99 2.66 2gtjA12 TRP 65 H 0.21 0.41 0.27 -0.55 7.97 8.31 2gtjA12 TRP 65 HA 0.40 0.28 0.68 -0.75 4.62 5.22 2gtjA12 TRP 65 HB2 0.08 -0.08 0.01 -0.04 3.23 3.19 2gtjA12 TRP 65 HB3 0.05 -0.03 0.03 -0.04 3.23 3.24 2gtjA12 TRP 65 HD1 0.21 0.19 -0.10 -0.04 7.22 7.48 2gtjA12 TRP 65 HE1 0.09 0.08 -0.05 -0.04 10.20 10.29 2gtjA12 TRP 65 HE3 -0.00 -0.08 -0.10 -0.04 7.59 7.37 2gtjA12 TRP 65 HZ2 0.10 0.04 -0.04 -0.04 7.44 7.49 2gtjA12 TRP 65 HZ3 -0.03 -0.06 -0.07 -0.04 7.13 6.92 2gtjA12 TRP 65 HH2 0.13 0.02 -0.04 -0.04 7.19 7.25 2gtjA12 LEU 66 H 0.03 0.71 0.30 -0.55 8.37 8.86 2gtjA12 LEU 66 HA 0.07 0.02 1.14 -0.75 4.35 4.83 2gtjA12 LEU 66 HB2 -1.57 0.15 0.03 -0.04 1.64 0.21 2gtjA12 LEU 66 HB3 -0.52 -0.16 0.35 -0.04 1.64 1.27 2gtjA12 LEU 66 HG 0.09 -0.04 -0.17 -0.04 1.64 1.48 2gtjA12 LEU 66 HD13 0.26 -0.03 0.01 -0.04 0.93 1.12 2gtjA12 LEU 66 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.64 2gtjA12 GLY 67 H 0.05 0.01 0.19 -0.55 8.43 8.14 2gtjA12 GLY 67 HA2 -0.08 0.37 1.14 -0.51 4.01 4.92 2gtjA12 GLY 67 HA3 -0.07 -0.02 0.25 -0.51 4.01 3.66 2gtjA12 ARG 68 H -0.18 0.57 0.40 -0.55 8.46 8.70 2gtjA12 ARG 68 HA -0.31 0.54 1.08 -0.75 4.34 4.89 2gtjA12 ARG 68 HB2 -1.06 -0.01 -0.12 -0.04 1.90 0.67 2gtjA12 ARG 68 HB3 -0.39 0.01 0.01 -0.04 1.80 1.39 2gtjA12 ARG 68 HG2 -0.33 0.38 0.02 -0.04 1.67 1.70 2gtjA12 ARG 68 HG3 -0.80 -0.31 0.02 -0.04 1.67 0.53 2gtjA12 ARG 68 HD2 -0.24 0.04 -0.04 -0.04 3.22 2.94 2gtjA12 ARG 68 HD3 -0.74 -0.01 -0.09 -0.04 3.22 2.34 2gtjA12 THR 69 H -0.19 0.24 0.32 -0.55 8.28 8.10 2gtjA12 THR 69 HA -0.09 0.26 0.87 -0.75 4.39 4.67 2gtjA12 THR 69 HB -0.05 -0.04 -0.02 -0.04 4.32 4.16 2gtjA12 THR 69 HG23 -0.01 0.02 0.06 -0.04 1.22 1.24 2gtjA12 ALA 70 H -0.05 0.28 0.17 -0.55 8.40 8.25 2gtjA12 ALA 70 HA -0.06 0.08 0.22 -0.75 4.34 3.82 2gtjA12 ALA 70 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 2gtjA12 ARG 71 H -0.03 0.01 -0.31 -0.55 8.46 7.58 2gtjA12 ARG 71 HA -0.01 0.18 0.56 -0.75 4.34 4.31 2gtjA12 ARG 71 HB2 -0.00 0.05 0.12 -0.04 1.90 2.02 2gtjA12 ARG 71 HB3 -0.01 -0.00 0.05 -0.04 1.80 1.80 2gtjA12 ARG 71 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.62 2gtjA12 ARG 71 HG3 -0.02 -0.12 -0.06 -0.04 1.67 1.43 2gtjA12 ARG 71 HD2 -0.00 -0.04 -0.16 -0.04 3.22 2.98 2gtjA12 ARG 71 HD3 -0.02 0.01 -0.65 -0.04 3.22 2.52 2gtjA12 GLY 72 H -0.07 0.51 -0.49 -0.55 8.43 7.84 2gtjA12 GLY 72 HA2 -0.13 -0.03 0.34 -0.51 4.01 3.68 2gtjA12 GLY 72 HA3 0.02 0.12 0.50 -0.51 4.01 4.14 2gtjA12 SER 73 H -0.24 0.26 0.10 -0.55 8.46 8.04 2gtjA12 SER 73 HA 0.04 0.06 0.36 -0.75 4.49 4.20 2gtjA12 SER 73 HB2 -0.04 -0.12 0.11 -0.04 3.95 3.85 2gtjA12 SER 73 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.91 2gtjA12 TYR 74 H 0.13 0.22 -0.02 -0.55 8.29 8.08 2gtjA12 TYR 74 HA -0.06 0.46 1.13 -0.75 4.56 5.33 2gtjA12 TYR 74 HB2 -0.01 -0.06 0.19 -0.04 3.06 3.15 2gtjA12 TYR 74 HB3 0.02 0.02 0.07 -0.04 2.98 3.06 2gtjA12 TYR 74 HD2 -0.02 -0.05 -0.14 -0.04 7.15 6.89 2gtjA12 TYR 74 HE2 -0.03 0.04 -0.11 -0.04 6.85 6.71 2gtjA12 GLY 75 H -0.07 0.32 -0.01 -0.55 8.43 8.13 2gtjA12 GLY 75 HA2 -0.67 0.36 0.89 -0.51 4.01 4.08 2gtjA12 GLY 75 HA3 -0.17 -0.05 -0.15 -0.51 4.01 3.12 2gtjA12 TYR 76 H -0.11 0.02 -0.20 -0.55 8.29 7.46 2gtjA12 TYR 76 HA 0.17 -0.05 0.65 -0.75 4.56 4.58 2gtjA12 TYR 76 HB2 0.24 0.07 0.07 -0.04 3.06 3.40 2gtjA12 TYR 76 HB3 0.46 0.02 -0.04 -0.04 2.98 3.38 2gtjA12 TYR 76 HD2 0.16 0.10 -0.09 -0.04 7.15 7.28 2gtjA12 TYR 76 HE2 0.09 -0.07 -0.09 -0.04 6.85 6.74 2gtjA12 ILE 77 H 0.21 -0.03 0.06 -0.55 8.25 7.94 2gtjA12 ILE 77 HA 0.23 -0.00 0.39 -0.75 4.18 4.05 2gtjA12 ILE 77 HB 0.15 0.11 -0.52 -0.04 1.89 1.59 2gtjA12 ILE 77 HG12 0.16 -0.17 -0.17 -0.04 1.49 1.27 2gtjA12 ILE 77 HG13 0.32 -0.07 -0.18 -0.04 1.21 1.25 2gtjA12 ILE 77 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.76 2gtjA12 ILE 77 HD13 0.18 0.02 -0.28 -0.04 0.88 0.75 2gtjA12 LYS 78 H 0.15 0.18 0.16 -0.55 8.42 8.35 2gtjA12 LYS 78 HA 0.00 0.15 1.12 -0.75 4.32 4.85 2gtjA12 LYS 78 HB2 -0.02 0.04 0.13 -0.04 1.87 1.99 2gtjA12 LYS 78 HB3 0.04 0.21 0.14 -0.04 1.79 2.14 2gtjA12 LYS 78 HG2 0.08 -0.02 0.17 -0.04 1.46 1.65 2gtjA12 LYS 78 HG3 0.03 -0.21 0.08 -0.04 1.46 1.32 2gtjA12 LYS 78 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2gtjA12 LYS 78 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2gtjA12 LYS 78 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2gtjA12 LYS 78 HE3 0.02 0.05 0.04 -0.04 2.99 3.06 2gtjA12 THR 79 H -0.19 0.31 0.21 -0.55 8.28 8.06 2gtjA12 THR 79 HA -0.36 0.01 0.31 -0.75 4.39 3.59 2gtjA12 THR 79 HB -1.14 0.05 0.03 -0.04 4.32 3.22 2gtjA12 THR 79 HG23 -1.50 0.01 0.14 -0.04 1.22 -0.17 2gtjA12 THR 80 H -0.11 0.05 -0.52 -0.55 8.28 7.15 2gtjA12 THR 80 HA -0.04 0.17 0.45 -0.75 4.39 4.23 2gtjA12 THR 80 HB -0.06 0.01 0.04 -0.04 4.32 4.27 2gtjA12 THR 80 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2gtjA12 ALA 81 H 0.05 0.71 -0.19 -0.55 8.40 8.42 2gtjA12 ALA 81 HA 0.11 0.17 0.59 -0.75 4.34 4.45 2gtjA12 ALA 81 HB3 0.27 -0.01 0.08 -0.04 1.41 1.70 2gtjA12 VAL 82 H 0.06 0.35 -0.35 -0.55 8.24 7.74 2gtjA12 VAL 82 HA 0.02 0.07 1.00 -0.75 4.13 4.47 2gtjA12 VAL 82 HB 0.00 -0.08 -0.11 -0.04 2.12 1.89 2gtjA12 VAL 82 HG13 -0.23 -0.04 -0.32 -0.04 0.97 0.34 2gtjA12 VAL 82 HG23 0.20 -0.00 -0.21 -0.04 0.95 0.89 2gtjA12 GLU 83 H 0.02 0.47 0.20 -0.55 8.60 8.74 2gtjA12 GLU 83 HA 0.14 0.17 0.67 -0.75 4.29 4.52 2gtjA12 GLU 83 HB2 0.04 -0.08 0.20 -0.04 2.09 2.21 2gtjA12 GLU 83 HB3 0.09 0.08 0.09 -0.04 1.99 2.22 2gtjA12 GLU 83 HG2 0.10 0.09 0.05 -0.04 2.34 2.53 2gtjA12 GLU 83 HG3 0.06 -0.05 -0.39 -0.04 2.34 1.92 2gtjA12 ILE 84 H 0.01 0.19 0.01 -0.55 8.25 7.91 2gtjA12 ILE 84 HA -0.14 0.03 0.74 -0.75 4.18 4.06 2gtjA12 ILE 84 HB -0.36 -0.02 -0.11 -0.04 1.89 1.36 2gtjA12 ILE 84 HG12 -0.57 -0.00 -0.09 -0.04 1.49 0.79 2gtjA12 ILE 84 HG13 -1.34 0.00 -0.55 -0.04 1.21 -0.72 2gtjA12 ILE 84 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 2gtjA12 ILE 84 HD13 -0.72 0.03 -0.17 -0.04 0.88 -0.02 2gtjA12 ASP 85 H -0.23 0.15 -0.04 -0.55 8.40 7.74 2gtjA12 ASP 85 HA -0.12 0.09 0.67 -0.75 4.63 4.52 2gtjA12 ASP 85 HB2 -0.07 0.26 0.24 -0.04 2.71 3.10 2gtjA12 ASP 85 HB3 -0.10 -0.25 0.25 -0.04 2.70 2.56 2gtjA12 TYR 86 H -0.03 0.24 0.11 -0.55 8.29 8.06 2gtjA12 TYR 86 HA -0.31 0.17 0.74 -0.75 4.56 4.40 2gtjA12 TYR 86 HB2 -0.05 -0.05 0.14 -0.04 3.06 3.05 2gtjA12 TYR 86 HB3 -0.06 0.03 -0.01 -0.04 2.98 2.89 2gtjA12 TYR 86 HD2 -0.04 0.03 0.01 -0.04 7.15 7.11 2gtjA12 TYR 86 HE2 0.09 0.00 -0.01 -0.04 6.85 6.88 2gtjA12 ASP 87 H 0.10 0.07 0.05 -0.55 8.40 8.07 2gtjA12 ASP 87 HA 0.04 0.16 0.69 -0.75 4.63 4.76 2gtjA12 ASP 87 HB2 0.04 0.01 0.07 -0.04 2.71 2.78 2gtjA12 ASP 87 HB3 0.04 -0.03 0.17 -0.04 2.70 2.84 2gtjA12 SER 88 H 0.03 0.31 0.05 -0.55 8.46 8.31 2gtjA12 SER 88 HA 0.02 -0.04 0.44 -0.75 4.49 4.16 2gtjA12 SER 88 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 2gtjA12 SER 88 HB3 0.05 -0.01 0.01 -0.04 3.93 3.94 2gtjA12 LEU 89 H 0.01 0.07 0.13 -0.55 8.37 8.03 2gtjA12 LEU 89 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 2gtjA12 LEU 89 HB2 0.01 0.18 0.12 -0.04 1.64 1.91 2gtjA12 LEU 89 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 2gtjA12 LEU 89 HG 0.01 -0.07 -0.18 -0.04 1.64 1.36 2gtjA12 LEU 89 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2gtjA12 LEU 89 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 2gtjA12 LYS 90 H 0.01 0.04 0.04 -0.55 8.42 7.96 2gtjA12 LYS 90 HA 0.01 0.02 0.47 -0.75 4.32 4.07 2gtjA12 LYS 90 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 2gtjA12 LYS 90 HB3 0.01 -0.03 0.18 -0.04 1.79 1.91 2gtjA12 LYS 90 HG2 0.01 0.26 -0.02 -0.04 1.46 1.66 2gtjA12 LYS 90 HG3 0.01 -0.07 0.07 -0.04 1.46 1.43 2gtjA12 LYS 90 HD2 0.02 -0.05 0.07 -0.04 1.69 1.68 2gtjA12 LYS 90 HD3 0.01 -0.07 0.05 -0.04 1.68 1.63 2gtjA12 LYS 90 HE2 0.01 0.04 0.01 -0.04 2.99 3.02 2gtjA12 LYS 90 HE3 0.02 -0.10 0.05 -0.04 2.99 2.91 2gtjA12 LEU 91 H 0.01 0.15 0.24 -0.55 8.37 8.22 2gtjA12 LEU 91 HA 0.00 0.09 0.32 -0.75 4.35 4.01 2gtjA12 LEU 91 HB2 0.01 -0.05 0.10 -0.04 1.64 1.65 2gtjA12 LEU 91 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 2gtjA12 LEU 91 HG 0.01 0.24 0.14 -0.04 1.64 1.99 2gtjA12 LEU 91 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 2gtjA12 LEU 91 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.74 2gtjA12 LYS 92 H 0.01 0.00 -0.07 -0.55 8.42 7.81 2gtjA12 LYS 92 HA 0.00 0.15 0.71 -0.75 4.32 4.42 2gtjA12 LYS 92 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 2gtjA12 LYS 92 HB3 0.00 0.01 -0.05 -0.04 1.79 1.72 2gtjA12 LYS 92 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 2gtjA12 LYS 92 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 2gtjA12 LYS 92 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 2gtjA12 LYS 92 HD3 0.01 -0.14 0.00 -0.04 1.68 1.51 2gtjA12 LYS 92 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2gtjA12 LYS 92 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 2gtjA12 LYS 93 H 0.00 0.17 0.01 -0.55 8.42 8.05 2gtjA12 LYS 93 HA 0.01 0.22 0.89 -0.75 4.32 4.69 2gtjA12 LYS 93 HB2 0.00 0.11 -0.16 -0.04 1.87 1.79 2gtjA12 LYS 93 HB3 0.00 -0.02 0.14 -0.04 1.79 1.88 2gtjA12 LYS 93 HG2 0.00 -0.06 -0.12 -0.04 1.46 1.24 2gtjA12 LYS 93 HG3 0.00 0.00 -0.06 -0.04 1.46 1.36 2gtjA12 LYS 93 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2gtjA12 LYS 93 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 2gtjA12 LYS 93 HE2 0.00 0.08 -0.07 -0.04 2.99 2.96 2gtjA12 LYS 93 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2gtjA12 ASP 94 H 0.01 0.39 -0.35 -0.55 8.40 7.89 2gtjA12 ASP 94 HA 0.00 -0.02 0.32 -0.75 4.63 4.18 2gtjA12 ASP 94 HB2 0.00 0.11 0.06 -0.04 2.71 2.84 2gtjA12 ASP 94 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 2gtjA12 LEU 95 H 0.01 0.10 -0.02 -0.55 8.37 7.91 2gtjA12 LEU 95 HA 0.01 -0.07 0.38 -0.75 4.35 3.91 2gtjA12 LEU 95 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 2gtjA12 LEU 95 HB3 0.01 0.26 0.30 -0.04 1.64 2.17 2gtjA12 LEU 95 HG 0.01 0.06 -0.13 -0.04 1.64 1.54 2gtjA12 LEU 95 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 2gtjA12 LEU 95 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 2gtjA12 GLU 96 H 0.01 0.07 0.00 -0.55 8.60 8.14 2gtjA12 GLU 96 HA 0.01 0.22 0.42 -0.75 4.29 4.18 2gtjA12 GLU 96 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 2gtjA12 GLU 96 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 2gtjA12 GLU 96 HG2 0.01 -0.10 -0.01 -0.04 2.34 2.19 2gtjA12 GLU 96 HG3 0.00 0.04 -0.00 -0.04 2.34 2.34