============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 32 0.840 0.418 11.551 4.152 -99.200 -91.000 TRP 39 1.040 -5.031 -5.010 -12.267 -99.200 -91.000 TRP6 39 1.020 -3.254 -5.160 -13.866 -99.200 -91.000 PHE 52 1.000 -6.818 0.049 8.712 -99.200 -91.000 PHE 73 1.000 -4.170 -8.552 0.490 -99.200 -91.000 PHE 76 1.000 -13.792 -5.516 2.281 -99.200 -91.000 PHE 78 1.000 -8.222 2.882 -2.600 -99.200 -91.000 TRP 83 1.040 -12.692 -6.882 -8.314 -99.200 -91.000 TRP6 83 1.020 -13.891 -4.940 -9.040 -99.200 -91.000 PHE 112 1.000 2.835 -9.794 -2.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g0kA12 ALA 1 H -0.00 0.00 0.15 -0.55 8.40 8.01 2g0kA12 ALA 1 HA -0.01 -0.06 0.19 -0.75 4.34 3.71 2g0kA12 ALA 1 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.35 2g0kA12 ALA 2 H -0.01 0.20 0.07 -0.55 8.40 8.12 2g0kA12 ALA 2 HA -0.04 0.33 0.71 -0.75 4.34 4.59 2g0kA12 ALA 2 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.43 2g0kA12 PRO 3 HA -0.01 0.19 0.41 -0.51 4.44 4.52 2g0kA12 PRO 3 HB2 -0.03 -0.02 -0.40 -0.04 2.28 1.79 2g0kA12 PRO 3 HB3 -0.01 0.21 -0.32 -0.04 2.02 1.86 2g0kA12 PRO 3 HG2 -0.12 -0.07 -0.12 -0.04 2.03 1.69 2g0kA12 PRO 3 HG3 -0.16 0.01 -0.19 -0.04 2.03 1.65 2g0kA12 PRO 3 HD2 -0.09 -0.08 0.55 -0.04 3.68 4.02 2g0kA12 PRO 3 HD3 -0.05 0.25 0.02 -0.04 3.65 3.84 2g0kA12 THR 4 H -0.02 0.65 0.28 -0.55 8.28 8.64 2g0kA12 THR 4 HA -0.02 0.15 0.92 -0.75 4.39 4.68 2g0kA12 THR 4 HB -0.01 -0.02 0.13 -0.04 4.32 4.38 2g0kA12 THR 4 HG23 -0.01 0.09 0.31 -0.04 1.22 1.57 2g0kA12 ALA 5 H -0.02 0.31 0.23 -0.55 8.40 8.37 2g0kA12 ALA 5 HA -0.02 0.28 1.17 -0.75 4.34 5.02 2g0kA12 ALA 5 HB3 -0.04 -0.09 -0.42 -0.04 1.41 0.81 2g0kA12 THR 6 H -0.01 0.59 0.34 -0.55 8.28 8.64 2g0kA12 THR 6 HA -0.01 0.19 0.99 -0.75 4.39 4.81 2g0kA12 THR 6 HB -0.01 0.02 -0.03 -0.04 4.32 4.26 2g0kA12 THR 6 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2g0kA12 VAL 7 H -0.01 0.24 0.15 -0.55 8.24 8.08 2g0kA12 VAL 7 HA -0.00 0.10 0.68 -0.75 4.13 4.14 2g0kA12 VAL 7 HB -0.00 0.24 0.28 -0.04 2.12 2.60 2g0kA12 VAL 7 HG13 -0.01 -0.07 -0.21 -0.04 0.97 0.64 2g0kA12 VAL 7 HG23 -0.01 0.06 -0.10 -0.04 0.95 0.86 2g0kA12 THR 8 H -0.00 0.04 0.32 -0.55 8.28 8.09 2g0kA12 THR 8 HA -0.01 0.12 0.47 -0.75 4.39 4.21 2g0kA12 THR 8 HB -0.00 -0.15 0.23 -0.04 4.32 4.35 2g0kA12 THR 8 HG23 -0.01 0.09 -0.08 -0.04 1.22 1.17 2g0kA12 PRO 9 HA -0.04 0.05 0.53 -0.51 4.44 4.48 2g0kA12 PRO 9 HB2 -0.03 0.05 0.05 -0.04 2.28 2.30 2g0kA12 PRO 9 HB3 -0.02 0.05 0.14 -0.04 2.02 2.14 2g0kA12 PRO 9 HG2 -0.02 0.05 0.19 -0.04 2.03 2.20 2g0kA12 PRO 9 HG3 -0.02 0.05 0.12 -0.04 2.03 2.13 2g0kA12 PRO 9 HD2 -0.01 0.07 0.25 -0.04 3.68 3.94 2g0kA12 PRO 9 HD3 -0.01 0.16 0.23 -0.04 3.65 3.98 2g0kA12 SER 10 H -0.07 0.17 0.22 -0.55 8.46 8.23 2g0kA12 SER 10 HA -0.09 0.22 0.74 -0.75 4.49 4.60 2g0kA12 SER 10 HB2 -0.17 -0.02 0.06 -0.04 3.95 3.78 2g0kA12 SER 10 HB3 -0.06 0.01 -0.06 -0.04 3.93 3.77 2g0kA12 SER 11 H -0.10 0.07 0.01 -0.55 8.46 7.88 2g0kA12 SER 11 HA -0.28 0.42 0.85 -0.75 4.49 4.72 2g0kA12 SER 11 HB2 -0.08 0.00 -0.05 -0.04 3.95 3.79 2g0kA12 SER 11 HB3 -0.09 0.01 0.08 -0.04 3.93 3.89 2g0kA12 GLY 12 H -0.22 0.35 0.28 -0.55 8.43 8.28 2g0kA12 GLY 12 HA2 -0.02 -0.22 0.34 -0.51 4.01 3.61 2g0kA12 GLY 12 HA3 -0.04 0.21 0.66 -0.51 4.01 4.34 2g0kA12 LEU 13 H -0.17 0.19 -0.10 -0.55 8.37 7.74 2g0kA12 LEU 13 HA -0.01 0.16 0.82 -0.75 4.35 4.57 2g0kA12 LEU 13 HB2 -0.06 0.02 -0.10 -0.04 1.64 1.46 2g0kA12 LEU 13 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.58 2g0kA12 LEU 13 HG -0.13 -0.16 -0.73 -0.04 1.64 0.58 2g0kA12 LEU 13 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 2g0kA12 LEU 13 HD23 -0.05 0.01 -0.85 -0.04 0.89 -0.04 2g0kA12 SER 14 H 0.03 0.15 0.11 -0.55 8.46 8.20 2g0kA12 SER 14 HA 0.11 0.10 0.70 -0.75 4.49 4.65 2g0kA12 SER 14 HB2 0.03 0.07 0.07 -0.04 3.95 4.08 2g0kA12 SER 14 HB3 0.04 -0.07 0.13 -0.04 3.93 3.98 2g0kA12 ASP 15 H 0.06 0.02 0.15 -0.55 8.40 8.08 2g0kA12 ASP 15 HA 0.08 0.24 0.44 -0.75 4.63 4.63 2g0kA12 ASP 15 HB2 0.04 0.07 0.07 -0.04 2.71 2.85 2g0kA12 ASP 15 HB3 0.04 -0.12 0.22 -0.04 2.70 2.81 2g0kA12 GLY 16 H 0.05 0.21 0.18 -0.55 8.43 8.33 2g0kA12 GLY 16 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 2g0kA12 GLY 16 HA3 0.02 0.15 0.70 -0.51 4.01 4.37 2g0kA12 THR 17 H 0.04 0.35 -0.37 -0.55 8.28 7.75 2g0kA12 THR 17 HA 0.02 0.05 0.56 -0.75 4.39 4.27 2g0kA12 THR 17 HB 0.03 0.13 -0.02 -0.04 4.32 4.43 2g0kA12 THR 17 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.00 2g0kA12 VAL 18 H 0.01 0.17 0.20 -0.55 8.24 8.07 2g0kA12 VAL 18 HA 0.02 0.07 0.91 -0.75 4.13 4.39 2g0kA12 VAL 18 HB 0.01 0.04 -0.06 -0.04 2.12 2.08 2g0kA12 VAL 18 HG13 0.01 -0.00 0.03 -0.04 0.97 0.96 2g0kA12 VAL 18 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 2g0kA12 VAL 19 H 0.02 0.39 0.15 -0.55 8.24 8.25 2g0kA12 VAL 19 HA -0.00 0.19 0.84 -0.75 4.13 4.41 2g0kA12 VAL 19 HB -0.00 0.06 -0.06 -0.04 2.12 2.08 2g0kA12 VAL 19 HG13 0.02 0.06 -0.15 -0.04 0.97 0.86 2g0kA12 VAL 19 HG23 0.02 -0.06 -0.15 -0.04 0.95 0.72 2g0kA12 LYS 20 H -0.00 0.08 0.25 -0.55 8.42 8.20 2g0kA12 LYS 20 HA 0.01 0.26 1.04 -0.75 4.32 4.88 2g0kA12 LYS 20 HB2 -0.00 0.02 0.05 -0.04 1.87 1.89 2g0kA12 LYS 20 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 2g0kA12 LYS 20 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 2g0kA12 LYS 20 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 2g0kA12 LYS 20 HD2 0.00 0.09 -0.08 -0.04 1.69 1.66 2g0kA12 LYS 20 HD3 0.00 -0.05 0.00 -0.04 1.68 1.60 2g0kA12 LYS 20 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2g0kA12 LYS 20 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2g0kA12 VAL 21 H 0.01 0.47 0.23 -0.55 8.24 8.39 2g0kA12 VAL 21 HA -0.00 0.12 0.58 -0.75 4.13 4.08 2g0kA12 VAL 21 HB 0.01 -0.03 -0.39 -0.04 2.12 1.66 2g0kA12 VAL 21 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 2g0kA12 VAL 21 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.68 2g0kA12 ALA 22 H -0.01 0.46 -0.09 -0.55 8.40 8.22 2g0kA12 ALA 22 HA 0.00 0.28 1.07 -0.75 4.34 4.94 2g0kA12 ALA 22 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 2g0kA12 GLY 23 H -0.01 0.26 0.11 -0.55 8.43 8.25 2g0kA12 GLY 23 HA2 -0.04 0.08 0.50 -0.51 4.01 4.04 2g0kA12 GLY 23 HA3 -0.05 -0.03 0.24 -0.51 4.01 3.65 2g0kA12 ALA 24 H -0.02 0.29 0.06 -0.55 8.40 8.18 2g0kA12 ALA 24 HA 0.00 0.00 0.88 -0.75 4.34 4.47 2g0kA12 ALA 24 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 2g0kA12 GLY 25 H 0.01 0.22 0.08 -0.55 8.43 8.20 2g0kA12 GLY 25 HA2 0.01 0.09 0.35 -0.51 4.01 3.96 2g0kA12 GLY 25 HA3 0.01 0.11 0.87 -0.51 4.01 4.48 2g0kA12 LEU 26 H 0.03 0.14 0.01 -0.55 8.37 8.00 2g0kA12 LEU 26 HA 0.06 0.14 0.53 -0.75 4.35 4.32 2g0kA12 LEU 26 HB2 0.17 0.16 -0.07 -0.04 1.64 1.85 2g0kA12 LEU 26 HB3 0.09 -0.05 0.01 -0.04 1.64 1.65 2g0kA12 LEU 26 HG 0.00 0.07 -0.18 -0.04 1.64 1.49 2g0kA12 LEU 26 HD13 -0.24 -0.01 -0.14 -0.04 0.93 0.50 2g0kA12 LEU 26 HD23 -0.03 -0.01 -0.63 -0.04 0.89 0.18 2g0kA12 GLN 27 H 0.31 0.10 0.03 -0.55 8.47 8.36 2g0kA12 GLN 27 HA 0.06 0.13 0.58 -0.75 4.36 4.37 2g0kA12 GLN 27 HB2 0.06 -0.05 0.08 -0.04 2.15 2.20 2g0kA12 GLN 27 HB3 -0.00 0.08 -0.07 -0.04 2.02 1.98 2g0kA12 GLN 27 HG2 0.03 0.02 -0.03 -0.04 2.40 2.39 2g0kA12 GLN 27 HG3 0.06 0.07 -0.07 -0.04 2.39 2.40 2g0kA12 GLN 27 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 2g0kA12 GLN 27 HE22 0.25 0.00 -0.07 -0.04 7.69 7.83 2g0kA12 ALA 28 H 0.03 0.19 0.14 -0.55 8.40 8.21 2g0kA12 ALA 28 HA 0.03 0.05 0.41 -0.75 4.34 4.08 2g0kA12 ALA 28 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 2g0kA12 GLY 29 H 0.01 0.31 -0.07 -0.55 8.43 8.13 2g0kA12 GLY 29 HA2 -0.01 0.08 0.26 -0.51 4.01 3.83 2g0kA12 GLY 29 HA3 -0.02 0.06 0.41 -0.51 4.01 3.95 2g0kA12 THR 30 H -0.05 0.26 -0.53 -0.55 8.28 7.42 2g0kA12 THR 30 HA -0.14 0.10 0.72 -0.75 4.39 4.31 2g0kA12 THR 30 HB -0.10 0.09 -0.18 -0.04 4.32 4.09 2g0kA12 THR 30 HG23 -0.78 0.03 -0.26 -0.04 1.22 0.16 2g0kA12 ALA 31 H -0.22 0.08 0.20 -0.55 8.40 7.91 2g0kA12 ALA 31 HA -0.12 0.15 0.83 -0.75 4.34 4.44 2g0kA12 ALA 31 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 2g0kA12 TYR 32 H 0.04 0.57 0.36 -0.55 8.29 8.71 2g0kA12 TYR 32 HA 0.02 0.08 0.24 -0.75 4.56 4.14 2g0kA12 TYR 32 HB2 0.02 -0.04 -0.11 -0.04 3.06 2.88 2g0kA12 TYR 32 HB3 0.03 0.06 -0.21 -0.04 2.98 2.82 2g0kA12 TYR 32 HD2 0.02 0.19 -0.12 -0.04 7.15 7.20 2g0kA12 TYR 32 HE2 0.01 -0.05 -0.26 -0.04 6.85 6.51 2g0kA12 ASP 33 H 0.19 -0.15 -1.00 -0.55 8.40 6.89 2g0kA12 ASP 33 HA 0.11 0.19 1.17 -0.75 4.63 5.34 2g0kA12 ASP 33 HB2 0.03 -0.40 0.41 -0.04 2.71 2.71 2g0kA12 ASP 33 HB3 -0.03 0.03 0.10 -0.04 2.70 2.76 2g0kA12 VAL 34 H 0.13 0.37 0.20 -0.55 8.24 8.39 2g0kA12 VAL 34 HA 0.07 1.15 2.82 -0.75 4.13 7.43 2g0kA12 VAL 34 HB 0.07 -0.08 -0.16 -0.04 2.12 1.91 2g0kA12 VAL 34 HG13 0.04 -0.03 -0.30 -0.04 0.97 0.65 2g0kA12 VAL 34 HG23 0.08 -0.05 -0.35 -0.04 0.95 0.58 2g0kA12 GLY 35 H 0.08 0.20 0.54 -0.55 8.43 8.70 2g0kA12 GLY 35 HA2 0.09 0.24 0.63 -0.51 4.01 4.46 2g0kA12 GLY 35 HA3 0.06 0.04 0.34 -0.51 4.01 3.95 2g0kA12 GLN 36 H 0.01 0.21 0.13 -0.55 8.47 8.27 2g0kA12 GLN 36 HA 0.14 0.36 1.08 -0.75 4.36 5.19 2g0kA12 GLN 36 HB2 0.15 0.05 0.02 -0.04 2.15 2.33 2g0kA12 GLN 36 HB3 0.09 -0.08 0.10 -0.04 2.02 2.09 2g0kA12 GLN 36 HG2 0.43 0.09 -0.08 -0.04 2.40 2.79 2g0kA12 GLN 36 HG3 0.27 -0.01 -0.11 -0.04 2.39 2.50 2g0kA12 GLN 36 HE21 0.65 -0.03 -0.20 -0.04 6.97 7.34 2g0kA12 GLN 36 HE22 0.24 0.36 0.01 -0.04 7.69 8.26 2g0kA12 CYS 37 H 0.19 0.66 0.39 -0.55 8.50 9.19 2g0kA12 CYS 37 HA 0.17 0.17 1.01 -0.75 4.58 5.18 2g0kA12 CYS 37 HB2 0.19 -0.01 -0.04 -0.04 2.97 3.07 2g0kA12 CYS 37 HB3 0.20 0.03 -0.06 -0.04 2.97 3.10 2g0kA12 ALA 38 H 0.20 0.71 0.18 -0.55 8.40 8.95 2g0kA12 ALA 38 HA 0.16 0.22 0.81 -0.75 4.34 4.78 2g0kA12 ALA 38 HB3 0.09 -0.01 -0.20 -0.04 1.41 1.24 2g0kA12 TRP 39 H 0.26 0.37 0.15 -0.55 7.97 8.20 2g0kA12 TRP 39 HA -0.10 -0.06 0.54 -0.75 4.62 4.25 2g0kA12 TRP 39 HB2 -0.05 -0.01 0.07 -0.04 3.23 3.20 2g0kA12 TRP 39 HB3 -0.01 0.05 0.22 -0.04 3.23 3.45 2g0kA12 TRP 39 HD1 -0.10 0.02 -0.28 -0.04 7.22 6.82 2g0kA12 TRP 39 HE1 -0.01 -0.17 -0.57 -0.04 10.20 9.41 2g0kA12 TRP 39 HE3 -0.00 0.01 0.04 -0.04 7.59 7.60 2g0kA12 TRP 39 HZ2 0.01 -0.02 -0.10 -0.04 7.44 7.29 2g0kA12 TRP 39 HZ3 0.00 0.01 0.00 -0.04 7.13 7.11 2g0kA12 TRP 39 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 2g0kA12 VAL 40 H 0.07 0.37 0.67 -0.55 8.24 8.80 2g0kA12 VAL 40 HA -0.06 0.13 0.82 -0.75 4.13 4.27 2g0kA12 VAL 40 HB 0.28 0.01 -0.01 -0.04 2.12 2.37 2g0kA12 VAL 40 HG13 0.06 0.00 -0.05 -0.04 0.97 0.94 2g0kA12 VAL 40 HG23 -1.36 -0.06 0.02 -0.04 0.95 -0.49 2g0kA12 ASP 41 H 0.12 0.82 0.40 -0.55 8.40 9.19 2g0kA12 ASP 41 HA 0.46 0.21 0.77 -0.75 4.63 5.33 2g0kA12 ASP 41 HB2 0.49 -0.04 -0.06 -0.04 2.71 3.06 2g0kA12 ASP 41 HB3 0.30 0.04 0.02 -0.04 2.70 3.03 2g0kA12 THR 42 H 0.21 0.18 0.13 -0.55 8.28 8.25 2g0kA12 THR 42 HA -0.24 0.05 0.46 -0.75 4.39 3.91 2g0kA12 THR 42 HB 0.05 0.01 0.19 -0.04 4.32 4.53 2g0kA12 THR 42 HG23 -0.08 0.02 -0.08 -0.04 1.22 1.04 2g0kA12 GLY 43 H -0.40 0.19 0.24 -0.55 8.43 7.91 2g0kA12 GLY 43 HA2 -0.23 0.02 0.32 -0.51 4.01 3.61 2g0kA12 GLY 43 HA3 -0.14 0.11 0.45 -0.51 4.01 3.91 2g0kA12 VAL 44 H -0.19 0.43 -0.78 -0.55 8.24 7.16 2g0kA12 VAL 44 HA -0.39 0.17 0.90 -0.75 4.13 4.05 2g0kA12 VAL 44 HB -0.32 -0.15 -0.03 -0.04 2.12 1.57 2g0kA12 VAL 44 HG13 -3.81 -0.01 -0.10 -0.04 0.97 -3.00 2g0kA12 VAL 44 HG23 0.07 0.11 -0.24 -0.04 0.95 0.85 2g0kA12 LEU 45 H -0.25 0.26 0.10 -0.55 8.37 7.93 2g0kA12 LEU 45 HA -0.09 -0.03 1.13 -0.75 4.35 4.60 2g0kA12 LEU 45 HB2 0.10 0.00 -0.42 -0.04 1.64 1.27 2g0kA12 LEU 45 HB3 -0.04 -0.02 -0.18 -0.04 1.64 1.36 2g0kA12 LEU 45 HG 0.14 0.07 -0.56 -0.04 1.64 1.26 2g0kA12 LEU 45 HD13 0.13 -0.00 -0.20 -0.04 0.93 0.82 2g0kA12 LEU 45 HD23 -0.11 -0.03 0.00 -0.04 0.89 0.71 2g0kA12 ALA 46 H -0.02 0.59 0.28 -0.55 8.40 8.71 2g0kA12 ALA 46 HA 0.09 0.09 -0.00 -0.75 4.34 3.77 2g0kA12 ALA 46 HB3 0.15 0.17 0.12 -0.04 1.41 1.80 2g0kA12 CYS 47 H 0.18 0.03 -0.03 -0.55 8.50 8.13 2g0kA12 CYS 47 HA 0.03 0.21 0.99 -0.75 4.58 5.05 2g0kA12 CYS 47 HB2 0.01 0.43 0.11 -0.04 2.97 3.48 2g0kA12 CYS 47 HB3 -0.10 -0.05 -0.06 -0.04 2.97 2.72 2g0kA12 ASN 48 H -0.25 0.49 0.21 -0.55 8.53 8.43 2g0kA12 ASN 48 HA -0.09 0.28 1.06 -0.75 4.76 5.26 2g0kA12 ASN 48 HB2 -1.75 0.07 -0.15 -0.04 2.88 1.01 2g0kA12 ASN 48 HB3 -1.29 0.09 0.16 -0.04 2.79 1.70 2g0kA12 ASN 48 HD21 -0.40 0.09 -0.09 -0.04 7.03 6.59 2g0kA12 ASN 48 HD22 0.04 0.06 -0.10 -0.04 7.74 7.71 2g0kA12 PRO 49 HA 0.22 0.14 0.48 -0.51 4.44 4.77 2g0kA12 PRO 49 HB2 0.11 0.07 0.11 -0.04 2.28 2.52 2g0kA12 PRO 49 HB3 -0.10 0.07 0.09 -0.04 2.02 2.04 2g0kA12 PRO 49 HG2 0.09 0.02 -0.01 -0.04 2.03 2.10 2g0kA12 PRO 49 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 2g0kA12 PRO 49 HD2 0.16 0.08 0.30 -0.04 3.68 4.18 2g0kA12 PRO 49 HD3 0.14 0.22 0.07 -0.04 3.65 4.04 2g0kA12 ALA 50 H -0.03 -0.00 -0.63 -0.55 8.40 7.19 2g0kA12 ALA 50 HA -0.01 0.20 0.64 -0.75 4.34 4.42 2g0kA12 ALA 50 HB3 0.03 0.00 0.04 -0.04 1.41 1.45 2g0kA12 ASP 51 H -0.05 0.31 -0.22 -0.55 8.40 7.89 2g0kA12 ASP 51 HA -0.02 0.20 0.80 -0.75 4.63 4.86 2g0kA12 ASP 51 HB2 0.06 0.04 0.23 -0.04 2.71 2.99 2g0kA12 ASP 51 HB3 0.06 0.03 -0.07 -0.04 2.70 2.68 2g0kA12 PHE 52 H -0.02 0.19 -0.24 -0.55 8.34 7.72 2g0kA12 PHE 52 HA -0.04 0.12 1.08 -0.75 4.62 5.03 2g0kA12 PHE 52 HB2 -0.08 0.05 0.14 -0.04 3.15 3.22 2g0kA12 PHE 52 HB3 -0.09 -0.14 0.20 -0.04 3.06 2.99 2g0kA12 PHE 52 HD2 -0.06 0.17 -0.09 -0.04 7.28 7.25 2g0kA12 PHE 52 HE2 -0.05 -0.03 -0.05 -0.04 7.38 7.21 2g0kA12 PHE 52 HZ -0.04 -0.04 -0.01 -0.04 7.32 7.19 2g0kA12 SER 53 H 0.13 0.29 0.12 -0.55 8.46 8.45 2g0kA12 SER 53 HA -0.19 0.19 0.90 -0.75 4.49 4.63 2g0kA12 SER 53 HB2 -0.04 0.05 -0.03 -0.04 3.95 3.88 2g0kA12 SER 53 HB3 0.03 -0.07 -0.04 -0.04 3.93 3.80 2g0kA12 SER 54 H 0.02 0.25 0.26 -0.55 8.46 8.44 2g0kA12 SER 54 HA 0.12 0.13 0.88 -0.75 4.49 4.86 2g0kA12 SER 54 HB2 0.11 0.07 0.18 -0.04 3.95 4.26 2g0kA12 SER 54 HB3 0.20 0.03 -0.19 -0.04 3.93 3.93 2g0kA12 VAL 55 H 0.09 0.53 0.33 -0.55 8.24 8.63 2g0kA12 VAL 55 HA 0.04 0.10 0.54 -0.75 4.13 4.05 2g0kA12 VAL 55 HB 0.05 0.19 -0.04 -0.04 2.12 2.27 2g0kA12 VAL 55 HG13 0.10 -0.03 -0.31 -0.04 0.97 0.68 2g0kA12 VAL 55 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.89 2g0kA12 THR 56 H 0.04 0.23 0.16 -0.55 8.28 8.17 2g0kA12 THR 56 HA 0.03 0.17 1.01 -0.75 4.39 4.84 2g0kA12 THR 56 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 2g0kA12 THR 56 HG23 -0.02 0.04 -0.25 -0.04 1.22 0.94 2g0kA12 ALA 57 H 0.06 0.52 0.15 -0.55 8.40 8.58 2g0kA12 ALA 57 HA 0.08 0.06 0.19 -0.75 4.34 3.91 2g0kA12 ALA 57 HB3 0.11 0.04 -0.13 -0.04 1.41 1.40 2g0kA12 ASP 58 H 0.04 0.42 0.17 -0.55 8.40 8.48 2g0kA12 ASP 58 HA 0.02 0.25 0.68 -0.75 4.63 4.82 2g0kA12 ASP 58 HB2 0.01 -0.10 0.26 -0.04 2.71 2.85 2g0kA12 ASP 58 HB3 0.02 0.16 0.17 -0.04 2.70 3.01 2g0kA12 ALA 59 H 0.01 0.22 0.19 -0.55 8.40 8.28 2g0kA12 ALA 59 HA 0.01 0.13 0.41 -0.75 4.34 4.13 2g0kA12 ALA 59 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2g0kA12 ASN 60 H 0.01 0.03 -0.23 -0.55 8.53 7.80 2g0kA12 ASN 60 HA 0.01 0.18 0.47 -0.75 4.76 4.67 2g0kA12 ASN 60 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 2g0kA12 ASN 60 HB3 0.02 -0.06 0.00 -0.04 2.79 2.70 2g0kA12 ASN 60 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2g0kA12 ASN 60 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 2g0kA12 GLY 61 H 0.03 0.36 -0.73 -0.55 8.43 7.54 2g0kA12 GLY 61 HA2 0.05 0.04 -0.04 -0.51 4.01 3.55 2g0kA12 GLY 61 HA3 0.04 0.19 0.31 -0.51 4.01 4.04 2g0kA12 SER 62 H 0.03 -0.06 -0.40 -0.55 8.46 7.48 2g0kA12 SER 62 HA 0.03 0.25 0.80 -0.75 4.49 4.81 2g0kA12 SER 62 HB2 0.01 0.17 0.08 -0.04 3.95 4.18 2g0kA12 SER 62 HB3 0.02 0.02 -0.01 -0.04 3.93 3.91 2g0kA12 ALA 63 H 0.03 0.31 0.25 -0.55 8.40 8.44 2g0kA12 ALA 63 HA 0.05 0.22 0.86 -0.75 4.34 4.71 2g0kA12 ALA 63 HB3 0.08 0.00 -0.15 -0.04 1.41 1.30 2g0kA12 SER 64 H 0.03 0.23 0.09 -0.55 8.46 8.28 2g0kA12 SER 64 HA 0.01 0.23 0.85 -0.75 4.49 4.82 2g0kA12 SER 64 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2g0kA12 SER 64 HB3 0.01 -0.00 -0.26 -0.04 3.93 3.64 2g0kA12 THR 65 H 0.01 0.54 0.28 -0.55 8.28 8.56 2g0kA12 THR 65 HA 0.01 0.14 0.63 -0.75 4.39 4.43 2g0kA12 THR 65 HB 0.03 -0.08 -0.33 -0.04 4.32 3.90 2g0kA12 THR 65 HG23 0.03 -0.02 -0.38 -0.04 1.22 0.81 2g0kA12 SER 66 H 0.01 0.22 0.13 -0.55 8.46 8.27 2g0kA12 SER 66 HA 0.01 0.23 1.06 -0.75 4.49 5.04 2g0kA12 SER 66 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2g0kA12 SER 66 HB3 0.01 0.11 0.04 -0.04 3.93 4.05 2g0kA12 LEU 67 H 0.02 0.35 -0.03 -0.55 8.37 8.17 2g0kA12 LEU 67 HA 0.03 0.16 0.78 -0.75 4.35 4.56 2g0kA12 LEU 67 HB2 0.04 -0.04 -0.18 -0.04 1.64 1.41 2g0kA12 LEU 67 HB3 0.05 -0.01 -0.11 -0.04 1.64 1.53 2g0kA12 LEU 67 HG 0.07 -0.08 -0.18 -0.04 1.64 1.41 2g0kA12 LEU 67 HD13 0.09 0.03 -0.24 -0.04 0.93 0.77 2g0kA12 LEU 67 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 2g0kA12 THR 68 H 0.03 0.20 0.08 -0.55 8.28 8.04 2g0kA12 THR 68 HA 0.04 0.04 0.50 -0.75 4.39 4.21 2g0kA12 THR 68 HB 0.02 0.02 0.05 -0.04 4.32 4.37 2g0kA12 THR 68 HG23 0.02 0.03 0.15 -0.04 1.22 1.39 2g0kA12 VAL 69 H 0.07 0.34 0.26 -0.55 8.24 8.36 2g0kA12 VAL 69 HA 0.19 0.01 0.40 -0.75 4.13 3.97 2g0kA12 VAL 69 HB 0.05 0.05 -0.09 -0.04 2.12 2.09 2g0kA12 VAL 69 HG13 0.11 -0.03 -0.42 -0.04 0.97 0.60 2g0kA12 VAL 69 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.82 2g0kA12 ARG 70 H 0.35 0.21 0.11 -0.55 8.46 8.57 2g0kA12 ARG 70 HA 0.14 0.08 0.89 -0.75 4.34 4.70 2g0kA12 ARG 70 HB2 0.58 0.04 -0.01 -0.04 1.90 2.47 2g0kA12 ARG 70 HB3 0.28 0.00 -0.18 -0.04 1.80 1.87 2g0kA12 ARG 70 HG2 0.29 -0.02 -0.13 -0.04 1.67 1.77 2g0kA12 ARG 70 HG3 0.19 -0.02 0.01 -0.04 1.67 1.81 2g0kA12 ARG 70 HD2 0.12 0.03 -0.12 -0.04 3.22 3.21 2g0kA12 ARG 70 HD3 0.18 -0.06 -1.29 -0.04 3.22 2.00 2g0kA12 ARG 71 H 0.01 0.12 0.14 -0.55 8.46 8.18 2g0kA12 ARG 71 HA -0.26 0.14 0.43 -0.75 4.34 3.91 2g0kA12 ARG 71 HB2 -0.01 -0.10 0.22 -0.04 1.90 1.97 2g0kA12 ARG 71 HB3 -0.11 0.05 0.03 -0.04 1.80 1.72 2g0kA12 ARG 71 HG2 -0.07 -0.04 0.07 -0.04 1.67 1.59 2g0kA12 ARG 71 HG3 0.10 0.05 0.07 -0.04 1.67 1.85 2g0kA12 ARG 71 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 2g0kA12 ARG 71 HD3 -0.05 0.00 -0.02 -0.04 3.22 3.11 2g0kA12 SER 72 H -0.23 0.18 0.02 -0.55 8.46 7.88 2g0kA12 SER 72 HA -0.72 0.09 0.60 -0.75 4.49 3.70 2g0kA12 SER 72 HB2 -0.15 -0.06 -0.06 -0.04 3.95 3.64 2g0kA12 SER 72 HB3 -0.21 0.24 0.12 -0.04 3.93 4.04 2g0kA12 PHE 73 H -0.31 0.55 0.22 -0.55 8.34 8.26 2g0kA12 PHE 73 HA 0.00 0.07 0.37 -0.75 4.62 4.30 2g0kA12 PHE 73 HB2 0.05 -0.08 0.10 -0.04 3.15 3.18 2g0kA12 PHE 73 HB3 0.02 0.19 0.12 -0.04 3.06 3.34 2g0kA12 PHE 73 HD2 0.03 -0.00 -0.50 -0.04 7.28 6.77 2g0kA12 PHE 73 HE2 0.05 -0.01 -0.26 -0.04 7.38 7.11 2g0kA12 PHE 73 HZ 0.05 0.03 -0.43 -0.04 7.32 6.94 2g0kA12 GLU 74 H 0.22 0.15 0.12 -0.55 8.60 8.54 2g0kA12 GLU 74 HA 0.07 -0.03 0.33 -0.75 4.29 3.91 2g0kA12 GLU 74 HB2 -0.18 0.04 -0.07 -0.04 2.09 1.84 2g0kA12 GLU 74 HB3 0.01 0.03 0.07 -0.04 1.99 2.07 2g0kA12 GLU 74 HG2 0.13 -0.09 0.25 -0.04 2.34 2.59 2g0kA12 GLU 74 HG3 0.23 0.07 0.10 -0.04 2.34 2.69 2g0kA12 GLY 75 H 0.10 0.24 -0.13 -0.55 8.43 8.09 2g0kA12 GLY 75 HA2 0.21 0.12 0.38 -0.51 4.01 4.21 2g0kA12 GLY 75 HA3 0.18 0.13 0.46 -0.51 4.01 4.27 2g0kA12 PHE 76 H 0.20 1.40 0.44 -0.55 8.34 9.83 2g0kA12 PHE 76 HA 0.10 0.03 0.54 -0.75 4.62 4.55 2g0kA12 PHE 76 HB2 -0.02 0.54 0.22 -0.04 3.15 3.84 2g0kA12 PHE 76 HB3 -0.03 0.02 0.01 -0.04 3.06 3.01 2g0kA12 PHE 76 HD2 0.02 0.01 -0.15 -0.04 7.28 7.12 2g0kA12 PHE 76 HE2 0.02 0.03 -0.07 -0.04 7.38 7.33 2g0kA12 PHE 76 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 2g0kA12 LEU 77 H 0.29 0.53 0.32 -0.55 8.37 8.96 2g0kA12 LEU 77 HA 0.13 0.35 0.49 -0.75 4.35 4.57 2g0kA12 LEU 77 HB2 0.18 0.04 0.10 -0.04 1.64 1.92 2g0kA12 LEU 77 HB3 0.39 0.23 0.31 -0.04 1.64 2.53 2g0kA12 LEU 77 HG 0.21 -0.29 -0.39 -0.04 1.64 1.12 2g0kA12 LEU 77 HD13 0.05 0.04 0.15 -0.04 0.93 1.13 2g0kA12 LEU 77 HD23 0.38 0.06 -0.01 -0.04 0.89 1.28 2g0kA12 PHE 78 H 0.34 0.26 0.23 -0.55 8.34 8.62 2g0kA12 PHE 78 HA 0.01 0.13 0.35 -0.75 4.62 4.35 2g0kA12 PHE 78 HB2 -0.02 -0.05 0.19 -0.04 3.15 3.23 2g0kA12 PHE 78 HB3 -0.00 0.06 -0.04 -0.04 3.06 3.04 2g0kA12 PHE 78 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 2g0kA12 PHE 78 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 2g0kA12 PHE 78 HZ -0.01 0.01 -0.14 -0.04 7.32 7.15 2g0kA12 ASP 79 H 0.20 0.03 -0.25 -0.55 8.40 7.83 2g0kA12 ASP 79 HA 0.11 0.10 0.32 -0.75 4.63 4.41 2g0kA12 ASP 79 HB2 0.15 -0.03 0.06 -0.04 2.71 2.85 2g0kA12 ASP 79 HB3 0.17 -0.04 -0.12 -0.04 2.70 2.67 2g0kA12 GLY 80 H 0.16 0.56 -0.76 -0.55 8.43 7.84 2g0kA12 GLY 80 HA2 0.12 0.04 0.16 -0.51 4.01 3.82 2g0kA12 GLY 80 HA3 0.07 0.14 0.66 -0.51 4.01 4.37 2g0kA12 THR 81 H 0.26 0.02 -0.05 -0.55 8.28 7.96 2g0kA12 THR 81 HA 0.18 0.21 0.85 -0.75 4.39 4.88 2g0kA12 THR 81 HB 0.30 -0.10 0.03 -0.04 4.32 4.50 2g0kA12 THR 81 HG23 0.14 -0.00 -0.29 -0.04 1.22 1.04 2g0kA12 ARG 82 H 0.06 0.23 0.06 -0.55 8.46 8.27 2g0kA12 ARG 82 HA -0.33 0.00 0.36 -0.75 4.34 3.62 2g0kA12 ARG 82 HB2 -0.25 -0.03 -0.02 -0.04 1.90 1.55 2g0kA12 ARG 82 HB3 -0.33 0.03 0.06 -0.04 1.80 1.52 2g0kA12 ARG 82 HG2 -0.03 -0.05 0.13 -0.04 1.67 1.68 2g0kA12 ARG 82 HG3 -0.08 0.04 0.09 -0.04 1.67 1.68 2g0kA12 ARG 82 HD2 -0.06 -0.01 0.02 -0.04 3.22 3.14 2g0kA12 ARG 82 HD3 0.01 0.03 0.06 -0.04 3.22 3.28 2g0kA12 TRP 83 H 0.26 0.44 0.56 -0.55 7.97 8.68 2g0kA12 TRP 83 HA -0.00 0.04 0.41 -0.75 4.62 4.31 2g0kA12 TRP 83 HB2 0.05 0.02 0.25 -0.04 3.23 3.50 2g0kA12 TRP 83 HB3 0.03 -0.02 0.20 -0.04 3.23 3.39 2g0kA12 TRP 83 HD1 0.03 0.04 -0.12 -0.04 7.22 7.13 2g0kA12 TRP 83 HE1 0.07 0.04 -0.15 -0.04 10.20 10.12 2g0kA12 TRP 83 HE3 0.06 0.03 -0.02 -0.04 7.59 7.63 2g0kA12 TRP 83 HZ2 0.07 -0.00 -0.06 -0.04 7.44 7.41 2g0kA12 TRP 83 HZ3 0.06 -0.01 -0.03 -0.04 7.13 7.11 2g0kA12 TRP 83 HH2 0.05 0.04 -0.05 -0.04 7.19 7.19 2g0kA12 GLY 84 H 0.18 0.15 0.13 -0.55 8.43 8.34 2g0kA12 GLY 84 HA2 0.00 0.02 0.25 -0.51 4.01 3.78 2g0kA12 GLY 84 HA3 0.06 0.22 0.50 -0.51 4.01 4.27 2g0kA12 THR 85 H 0.01 0.17 0.09 -0.55 8.28 8.00 2g0kA12 THR 85 HA 0.07 0.07 0.38 -0.75 4.39 4.15 2g0kA12 THR 85 HB -0.01 0.04 0.09 -0.04 4.32 4.40 2g0kA12 THR 85 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97 2g0kA12 VAL 86 H 0.08 0.41 0.43 -0.55 8.24 8.61 2g0kA12 VAL 86 HA -0.03 0.16 0.62 -0.75 4.13 4.13 2g0kA12 VAL 86 HB 0.08 -0.02 0.03 -0.04 2.12 2.17 2g0kA12 VAL 86 HG13 -0.12 -0.06 -0.27 -0.04 0.97 0.49 2g0kA12 VAL 86 HG23 0.08 0.01 -0.05 -0.04 0.95 0.95 2g0kA12 ASP 87 H -0.15 0.23 0.05 -0.55 8.40 7.99 2g0kA12 ASP 87 HA -0.30 0.20 1.03 -0.75 4.63 4.80 2g0kA12 ASP 87 HB2 -0.13 0.05 0.13 -0.04 2.71 2.72 2g0kA12 ASP 87 HB3 -0.16 -0.04 0.06 -0.04 2.70 2.52 2g0kA12 CYS 88 H -0.64 0.45 0.17 -0.55 8.50 7.93 2g0kA12 CYS 88 HA -0.43 -0.02 0.23 -0.75 4.58 3.61 2g0kA12 CYS 88 HB2 -2.00 0.19 0.18 -0.04 2.97 1.30 2g0kA12 CYS 88 HB3 -3.87 -0.06 -0.01 -0.04 2.97 -1.00 2g0kA12 THR 89 H -0.41 0.15 -0.36 -0.55 8.28 7.11 2g0kA12 THR 89 HA 0.09 0.14 0.54 -0.75 4.39 4.41 2g0kA12 THR 89 HB -0.03 -0.06 0.04 -0.04 4.32 4.24 2g0kA12 THR 89 HG23 -0.13 0.01 -0.10 -0.04 1.22 0.95 2g0kA12 THR 90 H -0.18 0.56 -0.42 -0.55 8.28 7.69 2g0kA12 THR 90 HA -0.07 0.16 0.94 -0.75 4.39 4.67 2g0kA12 THR 90 HB -0.14 0.06 0.18 -0.04 4.32 4.38 2g0kA12 THR 90 HG23 -0.12 -0.02 -0.07 -0.04 1.22 0.97 2g0kA12 ALA 91 H -0.14 0.16 0.11 -0.55 8.40 7.98 2g0kA12 ALA 91 HA -0.17 0.19 0.87 -0.75 4.34 4.47 2g0kA12 ALA 91 HB3 -0.28 -0.02 0.03 -0.04 1.41 1.10 2g0kA12 ALA 92 H -0.02 0.14 0.19 -0.55 8.40 8.17 2g0kA12 ALA 92 HA 0.17 0.10 1.02 -0.75 4.34 4.87 2g0kA12 ALA 92 HB3 0.17 0.04 0.15 -0.04 1.41 1.74 2g0kA12 CYS 93 H 0.35 0.12 0.02 -0.55 8.50 8.44 2g0kA12 CYS 93 HA 0.22 0.23 0.98 -0.75 4.58 5.26 2g0kA12 CYS 93 HB2 1.25 -0.03 0.02 -0.04 2.97 4.18 2g0kA12 CYS 93 HB3 0.52 0.00 -0.07 -0.04 2.97 3.39 2g0kA12 GLN 94 H 0.21 0.47 0.33 -0.55 8.47 8.93 2g0kA12 GLN 94 HA 0.11 0.10 0.77 -0.75 4.36 4.58 2g0kA12 GLN 94 HB2 0.11 -0.13 -0.03 -0.04 2.15 2.06 2g0kA12 GLN 94 HB3 0.08 0.08 0.10 -0.04 2.02 2.24 2g0kA12 GLN 94 HG2 0.06 0.34 0.38 -0.04 2.40 3.13 2g0kA12 GLN 94 HG3 0.09 -0.13 0.21 -0.04 2.39 2.53 2g0kA12 GLN 94 HE21 0.03 0.02 -0.24 -0.04 6.97 6.74 2g0kA12 GLN 94 HE22 0.04 -0.03 -0.10 -0.04 7.69 7.55 2g0kA12 VAL 95 H 0.07 0.27 0.22 -0.55 8.24 8.25 2g0kA12 VAL 95 HA 0.10 0.55 1.18 -0.75 4.13 5.20 2g0kA12 VAL 95 HB 0.06 -0.02 -0.02 -0.04 2.12 2.10 2g0kA12 VAL 95 HG13 0.05 -0.04 -0.17 -0.04 0.97 0.78 2g0kA12 VAL 95 HG23 0.11 0.00 -0.26 -0.04 0.95 0.76 2g0kA12 GLY 96 H 0.07 0.22 0.39 -0.55 8.43 8.57 2g0kA12 GLY 96 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 2g0kA12 GLY 96 HA3 0.05 0.12 0.33 -0.51 4.01 3.99 2g0kA12 LEU 97 H 0.01 0.19 0.03 -0.55 8.37 8.05 2g0kA12 LEU 97 HA 0.09 -0.07 -9.92 -0.75 4.35 -6.31 2g0kA12 LEU 97 HB2 0.15 0.01 -0.87 -0.04 1.64 0.89 2g0kA12 LEU 97 HB3 0.07 -0.03 -0.46 -0.04 1.64 1.18 2g0kA12 LEU 97 HG -0.07 0.05 0.13 -0.04 1.64 1.71 2g0kA12 LEU 97 HD13 0.12 -0.05 -0.20 -0.04 0.93 0.76 2g0kA12 LEU 97 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.59 2g0kA12 SER 98 H 0.08 0.00 0.87 -0.55 8.46 8.86 2g0kA12 SER 98 HA 0.16 0.44 0.91 -0.75 4.49 5.24 2g0kA12 SER 98 HB2 0.08 -0.01 0.07 -0.04 3.95 4.04 2g0kA12 SER 98 HB3 0.09 0.04 -0.01 -0.04 3.93 4.00 2g0kA12 ASP 99 H 0.11 -0.04 0.30 -0.55 8.40 8.22 2g0kA12 ASP 99 HA -0.01 0.22 0.62 -0.75 4.63 4.70 2g0kA12 ASP 99 HB2 -0.20 0.11 0.21 -0.04 2.71 2.79 2g0kA12 ASP 99 HB3 -0.12 0.12 0.25 -0.04 2.70 2.91 2g0kA12 ALA 100 H -0.06 0.16 0.14 -0.55 8.40 8.10 2g0kA12 ALA 100 HA -0.03 0.16 0.41 -0.75 4.34 4.13 2g0kA12 ALA 100 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2g0kA12 ALA 101 H -0.03 0.02 -0.02 -0.55 8.40 7.83 2g0kA12 ALA 101 HA 0.00 0.14 0.44 -0.75 4.34 4.16 2g0kA12 ALA 101 HB3 0.00 0.00 0.01 -0.04 1.41 1.39 2g0kA12 GLY 102 H 0.02 -0.19 -0.58 -0.55 8.43 7.15 2g0kA12 GLY 102 HA2 0.07 0.05 0.27 -0.51 4.01 3.88 2g0kA12 GLY 102 HA3 0.06 0.21 0.70 -0.51 4.01 4.47 2g0kA12 ASN 103 H 0.12 -0.15 0.20 -0.55 8.53 8.15 2g0kA12 ASN 103 HA 0.10 0.29 0.85 -0.75 4.76 5.24 2g0kA12 ASN 103 HB2 0.11 0.10 0.09 -0.04 2.88 3.15 2g0kA12 ASN 103 HB3 0.09 -0.07 -0.18 -0.04 2.79 2.59 2g0kA12 ASN 103 HD21 0.14 -0.26 0.05 -0.04 7.03 6.93 2g0kA12 ASN 103 HD22 -0.08 0.06 -0.15 -0.04 7.74 7.53 2g0kA12 GLY 104 H 0.08 0.35 0.22 -0.55 8.43 8.53 2g0kA12 GLY 104 HA2 -0.78 -0.04 0.37 -0.51 4.01 3.06 2g0kA12 GLY 104 HA3 -0.11 0.21 0.45 -0.51 4.01 4.05 2g0kA12 PRO 105 HA -0.15 0.03 0.45 -0.51 4.44 4.26 2g0kA12 PRO 105 HB2 -0.10 0.16 -0.18 -0.04 2.28 2.12 2g0kA12 PRO 105 HB3 -0.19 -0.10 -0.09 -0.04 2.02 1.60 2g0kA12 PRO 105 HG2 -0.10 0.12 -0.11 -0.04 2.03 1.90 2g0kA12 PRO 105 HG3 -0.15 -0.03 -0.13 -0.04 2.03 1.68 2g0kA12 PRO 105 HD2 -0.23 0.10 0.21 -0.04 3.68 3.72 2g0kA12 PRO 105 HD3 -0.66 0.08 0.09 -0.04 3.65 3.13 2g0kA12 GLU 106 H -0.06 0.31 0.02 -0.55 8.60 8.33 2g0kA12 GLU 106 HA -0.03 -0.07 0.37 -0.75 4.29 3.81 2g0kA12 GLU 106 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 2g0kA12 GLU 106 HB3 -0.02 0.10 0.07 -0.04 1.99 2.10 2g0kA12 GLU 106 HG2 -0.03 0.27 0.24 -0.04 2.34 2.78 2g0kA12 GLU 106 HG3 -0.04 -0.25 0.05 -0.04 2.34 2.06 2g0kA12 GLY 107 H -0.02 0.01 0.13 -0.55 8.43 8.00 2g0kA12 GLY 107 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 2g0kA12 GLY 107 HA3 -0.01 -0.04 0.27 -0.51 4.01 3.72 2g0kA12 VAL 108 H 0.02 0.22 0.19 -0.55 8.24 8.12 2g0kA12 VAL 108 HA 0.00 0.16 0.88 -0.75 4.13 4.42 2g0kA12 VAL 108 HB 0.02 0.49 0.31 -0.04 2.12 2.89 2g0kA12 VAL 108 HG13 0.02 -0.05 -0.16 -0.04 0.97 0.75 2g0kA12 VAL 108 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.84 2g0kA12 ALA 109 H 0.01 0.21 0.14 -0.55 8.40 8.22 2g0kA12 ALA 109 HA 0.05 0.08 0.67 -0.75 4.34 4.38 2g0kA12 ALA 109 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2g0kA12 ILE 110 H 0.07 0.31 0.31 -0.55 8.25 8.39 2g0kA12 ILE 110 HA -0.03 0.08 0.81 -0.75 4.18 4.29 2g0kA12 ILE 110 HB -0.12 -0.11 0.09 -0.04 1.89 1.70 2g0kA12 ILE 110 HG12 0.10 -0.44 0.38 -0.04 1.49 1.48 2g0kA12 ILE 110 HG13 0.15 1.28 0.44 -0.04 1.21 3.04 2g0kA12 ILE 110 HG23 -0.00 -0.04 -0.35 -0.04 0.93 0.50 2g0kA12 ILE 110 HD13 0.17 -0.07 -0.39 -0.04 0.88 0.55 2g0kA12 SER 111 H -0.22 0.28 0.23 -0.55 8.46 8.21 2g0kA12 SER 111 HA 0.24 -0.05 0.63 -0.75 4.49 4.56 2g0kA12 SER 111 HB2 0.02 0.04 -0.49 -0.04 3.95 3.48 2g0kA12 SER 111 HB3 0.01 -0.07 -0.09 -0.04 3.93 3.74 2g0kA12 PHE 112 H 0.26 0.42 0.17 -0.55 8.34 8.64 2g0kA12 PHE 112 HA -0.01 -0.20 0.93 -0.75 4.62 4.58 2g0kA12 PHE 112 HB2 -0.04 0.29 -0.14 -0.04 3.15 3.21 2g0kA12 PHE 112 HB3 -0.03 -0.04 -0.06 -0.04 3.06 2.89 2g0kA12 PHE 112 HD2 -0.02 0.04 -0.12 -0.04 7.28 7.14 2g0kA12 PHE 112 HE2 0.01 -0.11 -0.22 -0.04 7.38 7.02 2g0kA12 PHE 112 HZ 0.04 -0.07 -0.07 -0.04 7.32 7.19 2g0kA12 ASN 113 H 0.02 -0.01 0.03 -0.55 8.53 8.02 2g0kA12 ASN 113 HA 0.04 0.13 0.20 -0.75 4.76 4.37 2g0kA12 ASN 113 HB2 0.02 -0.00 0.08 -0.04 2.88 2.94 2g0kA12 ASN 113 HB3 0.04 0.42 0.14 -0.04 2.79 3.35 2g0kA12 ASN 113 HD21 0.06 0.01 -0.60 -0.04 7.03 6.46 2g0kA12 ASN 113 HD22 0.02 0.01 -0.21 -0.04 7.74 7.52