============================================================================= 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 0.698 11.648 3.925 -99.200 -91.000 TRP 39 1.040 -5.247 -6.214 -12.190 -99.200 -91.000 TRP6 39 1.020 -3.767 -7.264 -13.754 -99.200 -91.000 PHE 52 1.000 -6.755 -0.105 4.449 -99.200 -91.000 PHE 73 1.000 -3.966 -8.746 0.058 -99.200 -91.000 PHE 76 1.000 -13.116 -5.008 2.593 -99.200 -91.000 PHE 78 1.000 -8.104 2.987 -2.840 -99.200 -91.000 TRP 83 1.040 -11.917 -7.398 -7.960 -99.200 -91.000 TRP6 83 1.020 -12.867 -5.658 -9.305 -99.200 -91.000 PHE 112 1.000 2.462 -10.176 -3.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g0kA16 ALA 1 H 0.02 0.00 0.05 -0.55 8.40 7.92 2g0kA16 ALA 1 HA 0.01 -0.11 0.20 -0.75 4.34 3.69 2g0kA16 ALA 1 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 2g0kA16 ALA 2 H -0.00 0.03 0.11 -0.55 8.40 7.98 2g0kA16 ALA 2 HA -0.02 0.20 0.52 -0.75 4.34 4.29 2g0kA16 ALA 2 HB3 -0.02 0.05 0.29 -0.04 1.41 1.68 2g0kA16 PRO 3 HA -0.02 0.20 0.38 -0.51 4.44 4.49 2g0kA16 PRO 3 HB2 -0.05 -0.08 -0.34 -0.04 2.28 1.76 2g0kA16 PRO 3 HB3 -0.02 0.22 -0.28 -0.04 2.02 1.90 2g0kA16 PRO 3 HG2 -0.15 -0.03 -0.11 -0.04 2.03 1.70 2g0kA16 PRO 3 HG3 -0.22 0.01 -0.09 -0.04 2.03 1.69 2g0kA16 PRO 3 HD2 -0.11 -0.34 0.55 -0.04 3.68 3.74 2g0kA16 PRO 3 HD3 -0.05 0.36 0.17 -0.04 3.65 4.09 2g0kA16 THR 4 H -0.02 0.61 0.20 -0.55 8.28 8.51 2g0kA16 THR 4 HA -0.03 0.16 0.90 -0.75 4.39 4.67 2g0kA16 THR 4 HB -0.01 0.22 0.32 -0.04 4.32 4.81 2g0kA16 THR 4 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 2g0kA16 ALA 5 H -0.03 0.30 0.17 -0.55 8.40 8.29 2g0kA16 ALA 5 HA -0.03 0.37 1.31 -0.75 4.34 5.23 2g0kA16 ALA 5 HB3 -0.06 -0.07 -0.38 -0.04 1.41 0.86 2g0kA16 THR 6 H -0.02 0.63 0.34 -0.55 8.28 8.68 2g0kA16 THR 6 HA -0.02 0.17 0.98 -0.75 4.39 4.77 2g0kA16 THR 6 HB -0.01 0.02 -0.03 -0.04 4.32 4.26 2g0kA16 THR 6 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2g0kA16 VAL 7 H -0.02 0.22 0.17 -0.55 8.24 8.07 2g0kA16 VAL 7 HA -0.01 0.32 0.97 -0.75 4.13 4.65 2g0kA16 VAL 7 HB -0.01 0.10 0.20 -0.04 2.12 2.37 2g0kA16 VAL 7 HG13 -0.02 -0.07 -0.24 -0.04 0.97 0.61 2g0kA16 VAL 7 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 2g0kA16 THR 8 H -0.02 -0.01 0.34 -0.55 8.28 8.04 2g0kA16 THR 8 HA -0.02 0.13 0.49 -0.75 4.39 4.24 2g0kA16 THR 8 HB -0.01 -0.18 0.26 -0.04 4.32 4.34 2g0kA16 THR 8 HG23 -0.02 0.07 -0.23 -0.04 1.22 1.00 2g0kA16 PRO 9 HA -0.03 0.06 0.51 -0.51 4.44 4.46 2g0kA16 PRO 9 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 2g0kA16 PRO 9 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 2g0kA16 PRO 9 HG2 -0.02 0.03 0.16 -0.04 2.03 2.16 2g0kA16 PRO 9 HG3 -0.02 0.05 0.10 -0.04 2.03 2.13 2g0kA16 PRO 9 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 2g0kA16 PRO 9 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 2g0kA16 SER 10 H -0.07 0.18 0.20 -0.55 8.46 8.22 2g0kA16 SER 10 HA -0.10 0.20 0.74 -0.75 4.49 4.58 2g0kA16 SER 10 HB2 -0.08 0.08 -0.14 -0.04 3.95 3.76 2g0kA16 SER 10 HB3 -0.18 -0.02 0.05 -0.04 3.93 3.74 2g0kA16 SER 11 H -0.08 0.07 -0.01 -0.55 8.46 7.89 2g0kA16 SER 11 HA -0.15 0.32 0.68 -0.75 4.49 4.59 2g0kA16 SER 11 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.95 2g0kA16 SER 11 HB3 -0.03 0.07 -0.03 -0.04 3.93 3.90 2g0kA16 GLY 12 H -0.11 0.34 0.19 -0.55 8.43 8.31 2g0kA16 GLY 12 HA2 0.02 -0.36 0.43 -0.51 4.01 3.59 2g0kA16 GLY 12 HA3 -0.01 0.24 0.67 -0.51 4.01 4.40 2g0kA16 LEU 13 H -0.13 0.24 -0.07 -0.55 8.37 7.87 2g0kA16 LEU 13 HA -0.01 0.16 0.83 -0.75 4.35 4.58 2g0kA16 LEU 13 HB2 -0.10 0.03 -0.07 -0.04 1.64 1.47 2g0kA16 LEU 13 HB3 -0.03 0.02 -0.00 -0.04 1.64 1.59 2g0kA16 LEU 13 HG -0.11 -0.18 -0.74 -0.04 1.64 0.58 2g0kA16 LEU 13 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 2g0kA16 LEU 13 HD23 -0.03 0.01 -0.80 -0.04 0.89 0.03 2g0kA16 SER 14 H 0.03 0.14 0.12 -0.55 8.46 8.20 2g0kA16 SER 14 HA 0.13 0.10 0.67 -0.75 4.49 4.64 2g0kA16 SER 14 HB2 0.04 0.06 0.08 -0.04 3.95 4.09 2g0kA16 SER 14 HB3 0.06 -0.05 0.12 -0.04 3.93 4.02 2g0kA16 ASP 15 H 0.10 0.01 0.16 -0.55 8.40 8.12 2g0kA16 ASP 15 HA 0.11 0.35 0.51 -0.75 4.63 4.84 2g0kA16 ASP 15 HB2 0.09 -0.19 0.27 -0.04 2.71 2.84 2g0kA16 ASP 15 HB3 0.06 0.07 0.06 -0.04 2.70 2.85 2g0kA16 GLY 16 H 0.05 0.22 0.19 -0.55 8.43 8.35 2g0kA16 GLY 16 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 2g0kA16 GLY 16 HA3 0.02 0.16 0.74 -0.51 4.01 4.42 2g0kA16 THR 17 H 0.03 0.32 -0.31 -0.55 8.28 7.76 2g0kA16 THR 17 HA 0.00 0.04 0.47 -0.75 4.39 4.15 2g0kA16 THR 17 HB -0.01 -0.06 0.00 -0.04 4.32 4.22 2g0kA16 THR 17 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 2g0kA16 VAL 18 H -0.00 0.16 0.18 -0.55 8.24 8.03 2g0kA16 VAL 18 HA -0.00 0.14 0.97 -0.75 4.13 4.49 2g0kA16 VAL 18 HB 0.00 0.03 0.03 -0.04 2.12 2.15 2g0kA16 VAL 18 HG13 -0.00 -0.02 0.12 -0.04 0.97 1.02 2g0kA16 VAL 18 HG23 -0.00 0.04 -0.08 -0.04 0.95 0.87 2g0kA16 VAL 19 H -0.01 0.42 0.22 -0.55 8.24 8.32 2g0kA16 VAL 19 HA -0.02 0.12 0.62 -0.75 4.13 4.10 2g0kA16 VAL 19 HB -0.02 0.03 -0.01 -0.04 2.12 2.08 2g0kA16 VAL 19 HG13 -0.04 -0.01 -0.27 -0.04 0.97 0.61 2g0kA16 VAL 19 HG23 -0.01 -0.04 -0.35 -0.04 0.95 0.51 2g0kA16 LYS 20 H -0.01 -0.03 0.29 -0.55 8.42 8.11 2g0kA16 LYS 20 HA -0.00 0.24 1.08 -0.75 4.32 4.89 2g0kA16 LYS 20 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 2g0kA16 LYS 20 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 2g0kA16 LYS 20 HG2 -0.00 0.16 0.21 -0.04 1.46 1.78 2g0kA16 LYS 20 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.39 2g0kA16 LYS 20 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.53 2g0kA16 LYS 20 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2g0kA16 LYS 20 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 2g0kA16 LYS 20 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 2g0kA16 VAL 21 H -0.00 0.53 0.14 -0.55 8.24 8.36 2g0kA16 VAL 21 HA -0.01 0.18 0.68 -0.75 4.13 4.22 2g0kA16 VAL 21 HB -0.00 -0.04 -0.09 -0.04 2.12 1.94 2g0kA16 VAL 21 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 2g0kA16 VAL 21 HG23 0.00 0.02 -0.47 -0.04 0.95 0.46 2g0kA16 ALA 22 H -0.02 0.52 -0.02 -0.55 8.40 8.34 2g0kA16 ALA 22 HA -0.01 0.25 1.04 -0.75 4.34 4.87 2g0kA16 ALA 22 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 2g0kA16 GLY 23 H -0.02 0.24 0.13 -0.55 8.43 8.24 2g0kA16 GLY 23 HA2 -0.06 0.09 0.51 -0.51 4.01 4.04 2g0kA16 GLY 23 HA3 -0.08 -0.02 0.21 -0.51 4.01 3.62 2g0kA16 ALA 24 H -0.04 0.26 -0.08 -0.55 8.40 7.99 2g0kA16 ALA 24 HA -0.00 0.03 0.92 -0.75 4.34 4.54 2g0kA16 ALA 24 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.44 2g0kA16 GLY 25 H 0.01 0.19 0.08 -0.55 8.43 8.15 2g0kA16 GLY 25 HA2 0.01 0.07 0.33 -0.51 4.01 3.92 2g0kA16 GLY 25 HA3 0.00 0.14 0.88 -0.51 4.01 4.52 2g0kA16 LEU 26 H 0.02 0.06 -0.00 -0.55 8.37 7.91 2g0kA16 LEU 26 HA 0.06 0.17 0.58 -0.75 4.35 4.41 2g0kA16 LEU 26 HB2 0.17 0.21 -0.05 -0.04 1.64 1.92 2g0kA16 LEU 26 HB3 0.13 -0.05 0.04 -0.04 1.64 1.71 2g0kA16 LEU 26 HG -0.01 0.07 -0.18 -0.04 1.64 1.48 2g0kA16 LEU 26 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.48 2g0kA16 LEU 26 HD23 -0.04 -0.01 -0.62 -0.04 0.89 0.18 2g0kA16 GLN 27 H 0.27 0.09 0.07 -0.55 8.47 8.36 2g0kA16 GLN 27 HA 0.05 0.10 0.54 -0.75 4.36 4.30 2g0kA16 GLN 27 HB2 0.04 -0.06 0.11 -0.04 2.15 2.21 2g0kA16 GLN 27 HB3 -0.00 0.08 -0.05 -0.04 2.02 2.01 2g0kA16 GLN 27 HG2 0.03 0.04 0.01 -0.04 2.40 2.44 2g0kA16 GLN 27 HG3 0.09 0.01 -0.02 -0.04 2.39 2.43 2g0kA16 GLN 27 HE21 0.10 -0.03 -0.01 -0.04 6.97 6.99 2g0kA16 GLN 27 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 2g0kA16 ALA 28 H 0.03 0.16 0.17 -0.55 8.40 8.21 2g0kA16 ALA 28 HA 0.03 0.04 0.39 -0.75 4.34 4.05 2g0kA16 ALA 28 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 2g0kA16 GLY 29 H 0.01 0.36 -0.07 -0.55 8.43 8.17 2g0kA16 GLY 29 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 2g0kA16 GLY 29 HA3 -0.02 0.03 0.39 -0.51 4.01 3.91 2g0kA16 THR 30 H -0.03 0.25 -0.54 -0.55 8.28 7.40 2g0kA16 THR 30 HA -0.14 0.09 0.70 -0.75 4.39 4.28 2g0kA16 THR 30 HB -0.08 0.05 -0.20 -0.04 4.32 4.05 2g0kA16 THR 30 HG23 -0.56 0.02 -0.28 -0.04 1.22 0.36 2g0kA16 ALA 31 H -0.23 0.08 0.20 -0.55 8.40 7.90 2g0kA16 ALA 31 HA -0.11 0.17 0.90 -0.75 4.34 4.55 2g0kA16 ALA 31 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 2g0kA16 TYR 32 H 0.03 0.53 0.29 -0.55 8.29 8.59 2g0kA16 TYR 32 HA -0.00 0.15 0.45 -0.75 4.56 4.41 2g0kA16 TYR 32 HB2 0.00 -0.05 -0.10 -0.04 3.06 2.87 2g0kA16 TYR 32 HB3 0.01 0.03 -0.21 -0.04 2.98 2.76 2g0kA16 TYR 32 HD2 0.01 0.14 -0.03 -0.04 7.15 7.22 2g0kA16 TYR 32 HE2 0.01 -0.02 -0.11 -0.04 6.85 6.68 2g0kA16 ASP 33 H 0.14 0.01 -0.42 -0.55 8.40 7.58 2g0kA16 ASP 33 HA -0.00 0.19 1.01 -0.75 4.63 5.08 2g0kA16 ASP 33 HB2 -0.11 0.07 0.12 -0.04 2.71 2.74 2g0kA16 ASP 33 HB3 -0.01 -0.14 0.51 -0.04 2.70 3.02 2g0kA16 VAL 34 H 0.06 0.38 0.20 -0.55 8.24 8.33 2g0kA16 VAL 34 HA 0.11 0.24 -0.72 -0.75 4.13 3.00 2g0kA16 VAL 34 HB 0.07 -0.05 -0.18 -0.04 2.12 1.92 2g0kA16 VAL 34 HG13 0.04 -0.05 -0.30 -0.04 0.97 0.62 2g0kA16 VAL 34 HG23 0.06 -0.03 -0.37 -0.04 0.95 0.57 2g0kA16 GLY 35 H 0.12 0.16 0.54 -0.55 8.43 8.70 2g0kA16 GLY 35 HA2 0.03 0.24 0.62 -0.51 4.01 4.40 2g0kA16 GLY 35 HA3 0.08 0.03 0.32 -0.51 4.01 3.93 2g0kA16 GLN 36 H -0.28 0.21 0.16 -0.55 8.47 8.02 2g0kA16 GLN 36 HA 0.00 0.21 0.88 -0.75 4.36 4.70 2g0kA16 GLN 36 HB2 -0.05 0.04 0.02 -0.04 2.15 2.12 2g0kA16 GLN 36 HB3 -0.30 -0.04 0.23 -0.04 2.02 1.87 2g0kA16 GLN 36 HG2 0.08 0.00 -0.44 -0.04 2.40 2.00 2g0kA16 GLN 36 HG3 0.19 0.01 -0.10 -0.04 2.39 2.45 2g0kA16 GLN 36 HE21 0.07 -0.16 0.02 -0.04 6.97 6.86 2g0kA16 GLN 36 HE22 -1.55 -0.03 -0.03 -0.04 7.69 6.04 2g0kA16 CYS 37 H 0.09 0.89 0.41 -0.55 8.50 9.34 2g0kA16 CYS 37 HA 0.13 0.20 1.03 -0.75 4.58 5.18 2g0kA16 CYS 37 HB2 0.14 0.12 0.06 -0.04 2.97 3.24 2g0kA16 CYS 37 HB3 0.14 -0.07 -0.05 -0.04 2.97 2.95 2g0kA16 ALA 38 H 0.15 0.58 0.30 -0.55 8.40 8.89 2g0kA16 ALA 38 HA 0.15 0.16 0.70 -0.75 4.34 4.60 2g0kA16 ALA 38 HB3 0.04 0.01 -0.21 -0.04 1.41 1.21 2g0kA16 TRP 39 H 0.22 0.29 0.11 -0.55 7.97 8.04 2g0kA16 TRP 39 HA -0.17 -0.03 0.51 -0.75 4.62 4.18 2g0kA16 TRP 39 HB2 -0.07 0.00 0.08 -0.04 3.23 3.20 2g0kA16 TRP 39 HB3 -0.05 0.02 0.17 -0.04 3.23 3.34 2g0kA16 TRP 39 HD1 -0.17 0.07 -0.18 -0.04 7.22 6.90 2g0kA16 TRP 39 HE1 0.01 -0.17 -0.55 -0.04 10.20 9.45 2g0kA16 TRP 39 HE3 -0.01 -0.03 0.05 -0.04 7.59 7.55 2g0kA16 TRP 39 HZ2 0.02 -0.02 -0.08 -0.04 7.44 7.31 2g0kA16 TRP 39 HZ3 -0.00 0.02 0.02 -0.04 7.13 7.13 2g0kA16 TRP 39 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 2g0kA16 VAL 40 H -0.08 0.37 0.56 -0.55 8.24 8.53 2g0kA16 VAL 40 HA -0.22 0.14 0.84 -0.75 4.13 4.15 2g0kA16 VAL 40 HB -1.30 -0.10 -0.05 -0.04 2.12 0.63 2g0kA16 VAL 40 HG13 -3.13 -0.02 -0.24 -0.04 0.97 -2.45 2g0kA16 VAL 40 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 2g0kA16 ASP 41 H -0.31 0.95 0.40 -0.55 8.40 8.90 2g0kA16 ASP 41 HA 0.58 0.19 0.79 -0.75 4.63 5.44 2g0kA16 ASP 41 HB2 3.68 -0.05 -0.09 -0.04 2.71 6.21 2g0kA16 ASP 41 HB3 0.73 0.07 -0.04 -0.04 2.70 3.41 2g0kA16 THR 42 H 0.34 0.17 0.12 -0.55 8.28 8.37 2g0kA16 THR 42 HA -0.07 0.02 0.41 -0.75 4.39 3.99 2g0kA16 THR 42 HB 0.09 0.04 0.14 -0.04 4.32 4.54 2g0kA16 THR 42 HG23 0.15 -0.01 0.12 -0.04 1.22 1.43 2g0kA16 GLY 43 H -0.20 0.14 0.25 -0.55 8.43 8.07 2g0kA16 GLY 43 HA2 -0.13 -0.01 0.34 -0.51 4.01 3.71 2g0kA16 GLY 43 HA3 -0.05 0.09 0.46 -0.51 4.01 4.01 2g0kA16 VAL 44 H -0.08 0.85 -0.43 -0.55 8.24 8.03 2g0kA16 VAL 44 HA -0.23 0.14 0.94 -0.75 4.13 4.22 2g0kA16 VAL 44 HB -0.61 -0.17 0.01 -0.04 2.12 1.31 2g0kA16 VAL 44 HG13 -1.56 -0.01 -0.04 -0.04 0.97 -0.68 2g0kA16 VAL 44 HG23 0.34 0.08 -0.32 -0.04 0.95 1.01 2g0kA16 LEU 45 H -0.27 0.21 0.18 -0.55 8.37 7.94 2g0kA16 LEU 45 HA -0.28 -0.03 1.10 -0.75 4.35 4.39 2g0kA16 LEU 45 HB2 -0.01 0.07 -0.13 -0.04 1.64 1.53 2g0kA16 LEU 45 HB3 -0.11 -0.00 -0.16 -0.04 1.64 1.33 2g0kA16 LEU 45 HG -0.08 -0.12 -0.01 -0.04 1.64 1.40 2g0kA16 LEU 45 HD13 0.20 0.01 -0.39 -0.04 0.93 0.71 2g0kA16 LEU 45 HD23 -0.24 0.02 -0.11 -0.04 0.89 0.53 2g0kA16 ALA 46 H -0.06 0.76 0.30 -0.55 8.40 8.85 2g0kA16 ALA 46 HA 0.11 0.16 0.26 -0.75 4.34 4.12 2g0kA16 ALA 46 HB3 0.08 0.13 -0.17 -0.04 1.41 1.40 2g0kA16 CYS 47 H 0.23 0.61 0.12 -0.55 8.50 8.92 2g0kA16 CYS 47 HA 0.05 0.22 0.96 -0.75 4.58 5.05 2g0kA16 CYS 47 HB2 0.11 0.26 0.07 -0.04 2.97 3.36 2g0kA16 CYS 47 HB3 -0.29 -0.01 -0.12 -0.04 2.97 2.51 2g0kA16 ASN 48 H -0.45 0.43 0.20 -0.55 8.53 8.17 2g0kA16 ASN 48 HA -0.14 0.35 1.02 -0.75 4.76 5.23 2g0kA16 ASN 48 HB2 -1.60 0.07 -0.09 -0.04 2.88 1.21 2g0kA16 ASN 48 HB3 -0.99 0.05 0.22 -0.04 2.79 2.03 2g0kA16 ASN 48 HD21 -0.90 0.07 -0.08 -0.04 7.03 6.08 2g0kA16 ASN 48 HD22 -0.24 0.06 -0.11 -0.04 7.74 7.40 2g0kA16 PRO 49 HA -0.16 0.14 0.46 -0.51 4.44 4.37 2g0kA16 PRO 49 HB2 -0.20 0.06 0.10 -0.04 2.28 2.20 2g0kA16 PRO 49 HB3 -0.41 0.06 0.09 -0.04 2.02 1.72 2g0kA16 PRO 49 HG2 -0.21 0.01 -0.01 -0.04 2.03 1.79 2g0kA16 PRO 49 HG3 -0.85 0.06 0.05 -0.04 2.03 1.25 2g0kA16 PRO 49 HD2 -0.10 0.10 0.31 -0.04 3.68 3.96 2g0kA16 PRO 49 HD3 -0.37 0.26 0.13 -0.04 3.65 3.62 2g0kA16 ALA 50 H -0.24 0.01 -0.63 -0.55 8.40 6.98 2g0kA16 ALA 50 HA -0.07 0.21 0.67 -0.75 4.34 4.40 2g0kA16 ALA 50 HB3 -0.07 0.00 0.04 -0.04 1.41 1.34 2g0kA16 ASP 51 H -0.28 0.32 -0.24 -0.55 8.40 7.65 2g0kA16 ASP 51 HA -0.08 0.22 0.76 -0.75 4.63 4.78 2g0kA16 ASP 51 HB2 -0.31 -0.06 0.18 -0.04 2.71 2.48 2g0kA16 ASP 51 HB3 -0.12 -0.03 0.29 -0.04 2.70 2.80 2g0kA16 PHE 52 H 0.00 0.15 -0.21 -0.55 8.34 7.73 2g0kA16 PHE 52 HA -0.07 0.15 0.88 -0.75 4.62 4.82 2g0kA16 PHE 52 HB2 -0.12 -0.03 0.21 -0.04 3.15 3.17 2g0kA16 PHE 52 HB3 -0.08 0.04 0.11 -0.04 3.06 3.08 2g0kA16 PHE 52 HD2 -0.12 0.19 0.12 -0.04 7.28 7.43 2g0kA16 PHE 52 HE2 -0.12 0.01 -0.18 -0.04 7.38 7.05 2g0kA16 PHE 52 HZ -0.21 -0.00 -0.13 -0.04 7.32 6.93 2g0kA16 SER 53 H 0.17 0.40 0.28 -0.55 8.46 8.76 2g0kA16 SER 53 HA 0.04 0.17 0.83 -0.75 4.49 4.78 2g0kA16 SER 53 HB2 0.03 0.05 -0.03 -0.04 3.95 3.96 2g0kA16 SER 53 HB3 0.05 -0.08 -0.05 -0.04 3.93 3.81 2g0kA16 SER 54 H 0.02 0.24 0.25 -0.55 8.46 8.42 2g0kA16 SER 54 HA 0.01 0.16 0.89 -0.75 4.49 4.80 2g0kA16 SER 54 HB2 -0.03 0.02 0.13 -0.04 3.95 4.03 2g0kA16 SER 54 HB3 -0.03 0.05 -0.21 -0.04 3.93 3.70 2g0kA16 VAL 55 H 0.03 0.44 0.32 -0.55 8.24 8.47 2g0kA16 VAL 55 HA 0.02 0.09 0.54 -0.75 4.13 4.03 2g0kA16 VAL 55 HB 0.03 0.16 -0.10 -0.04 2.12 2.17 2g0kA16 VAL 55 HG13 0.08 -0.02 -0.26 -0.04 0.97 0.73 2g0kA16 VAL 55 HG23 0.04 -0.03 -0.08 -0.04 0.95 0.84 2g0kA16 THR 56 H 0.02 0.23 0.16 -0.55 8.28 8.15 2g0kA16 THR 56 HA 0.01 0.18 0.99 -0.75 4.39 4.82 2g0kA16 THR 56 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 2g0kA16 THR 56 HG23 -0.02 0.04 -0.20 -0.04 1.22 1.00 2g0kA16 ALA 57 H 0.04 0.65 0.17 -0.55 8.40 8.72 2g0kA16 ALA 57 HA 0.07 0.03 0.17 -0.75 4.34 3.85 2g0kA16 ALA 57 HB3 0.10 0.05 -0.07 -0.04 1.41 1.45 2g0kA16 ASP 58 H 0.03 0.46 0.14 -0.55 8.40 8.48 2g0kA16 ASP 58 HA 0.01 0.23 0.62 -0.75 4.63 4.73 2g0kA16 ASP 58 HB2 0.01 -0.11 0.26 -0.04 2.71 2.83 2g0kA16 ASP 58 HB3 0.01 0.15 0.19 -0.04 2.70 3.01 2g0kA16 ALA 59 H 0.01 0.22 0.19 -0.55 8.40 8.28 2g0kA16 ALA 59 HA 0.01 0.13 0.42 -0.75 4.34 4.14 2g0kA16 ALA 59 HB3 0.00 0.04 0.10 -0.04 1.41 1.52 2g0kA16 ASN 60 H 0.01 0.02 -0.31 -0.55 8.53 7.71 2g0kA16 ASN 60 HA 0.01 0.21 0.56 -0.75 4.76 4.78 2g0kA16 ASN 60 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 2g0kA16 ASN 60 HB3 0.01 -0.03 0.05 -0.04 2.79 2.78 2g0kA16 ASN 60 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 2g0kA16 ASN 60 HD22 0.00 0.03 0.03 -0.04 7.74 7.77 2g0kA16 GLY 61 H 0.02 0.43 -0.67 -0.55 8.43 7.67 2g0kA16 GLY 61 HA2 0.05 0.02 -0.05 -0.51 4.01 3.51 2g0kA16 GLY 61 HA3 0.03 0.21 0.26 -0.51 4.01 4.01 2g0kA16 SER 62 H 0.02 -0.10 -0.76 -0.55 8.46 7.08 2g0kA16 SER 62 HA 0.02 0.22 0.76 -0.75 4.49 4.73 2g0kA16 SER 62 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 2g0kA16 SER 62 HB3 0.01 -0.10 0.02 -0.04 3.93 3.83 2g0kA16 ALA 63 H 0.02 0.31 0.26 -0.55 8.40 8.44 2g0kA16 ALA 63 HA 0.03 0.20 0.88 -0.75 4.34 4.71 2g0kA16 ALA 63 HB3 0.07 0.01 -0.16 -0.04 1.41 1.29 2g0kA16 SER 64 H 0.02 0.24 0.13 -0.55 8.46 8.31 2g0kA16 SER 64 HA 0.01 0.18 0.83 -0.75 4.49 4.76 2g0kA16 SER 64 HB2 0.01 -0.00 0.04 -0.04 3.95 3.96 2g0kA16 SER 64 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 2g0kA16 THR 65 H 0.01 0.38 0.23 -0.55 8.28 8.34 2g0kA16 THR 65 HA 0.01 0.17 0.67 -0.75 4.39 4.48 2g0kA16 THR 65 HB 0.02 -0.05 -0.32 -0.04 4.32 3.93 2g0kA16 THR 65 HG23 0.02 -0.04 -0.34 -0.04 1.22 0.82 2g0kA16 SER 66 H 0.01 0.23 0.11 -0.55 8.46 8.27 2g0kA16 SER 66 HA 0.00 0.17 1.06 -0.75 4.49 4.97 2g0kA16 SER 66 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2g0kA16 SER 66 HB3 0.00 0.10 0.04 -0.04 3.93 4.03 2g0kA16 LEU 67 H -0.00 0.25 -0.03 -0.55 8.37 8.04 2g0kA16 LEU 67 HA 0.00 0.18 0.73 -0.75 4.35 4.51 2g0kA16 LEU 67 HB2 0.01 -0.06 -0.18 -0.04 1.64 1.37 2g0kA16 LEU 67 HB3 -0.00 -0.02 -0.22 -0.04 1.64 1.35 2g0kA16 LEU 67 HG -0.00 0.13 0.04 -0.04 1.64 1.77 2g0kA16 LEU 67 HD13 0.03 -0.02 -0.23 -0.04 0.93 0.66 2g0kA16 LEU 67 HD23 -0.03 0.00 -0.16 -0.04 0.89 0.66 2g0kA16 THR 68 H -0.02 0.21 0.16 -0.55 8.28 8.08 2g0kA16 THR 68 HA -0.00 0.22 1.04 -0.75 4.39 4.89 2g0kA16 THR 68 HB -0.00 0.06 -0.03 -0.04 4.32 4.31 2g0kA16 THR 68 HG23 -0.03 -0.00 0.09 -0.04 1.22 1.24 2g0kA16 VAL 69 H 0.02 0.52 0.18 -0.55 8.24 8.41 2g0kA16 VAL 69 HA 0.10 0.10 0.78 -0.75 4.13 4.36 2g0kA16 VAL 69 HB -0.04 -0.01 -0.06 -0.04 2.12 1.97 2g0kA16 VAL 69 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.88 2g0kA16 VAL 69 HG23 -0.02 0.04 -0.33 -0.04 0.95 0.60 2g0kA16 ARG 70 H 0.38 0.21 0.10 -0.55 8.46 8.59 2g0kA16 ARG 70 HA 0.21 0.09 0.94 -0.75 4.34 4.83 2g0kA16 ARG 70 HB2 0.35 0.02 -0.03 -0.04 1.90 2.20 2g0kA16 ARG 70 HB3 0.45 0.06 -0.04 -0.04 1.80 2.23 2g0kA16 ARG 70 HG2 0.07 0.03 -0.09 -0.04 1.67 1.65 2g0kA16 ARG 70 HG3 0.13 -0.02 0.04 -0.04 1.67 1.77 2g0kA16 ARG 70 HD2 0.09 0.15 -0.38 -0.04 3.22 3.04 2g0kA16 ARG 70 HD3 0.06 -0.09 -0.90 -0.04 3.22 2.25 2g0kA16 ARG 71 H 0.15 0.14 0.20 -0.55 8.46 8.40 2g0kA16 ARG 71 HA -0.04 0.16 0.47 -0.75 4.34 4.17 2g0kA16 ARG 71 HB2 -0.02 0.03 0.09 -0.04 1.90 1.97 2g0kA16 ARG 71 HB3 0.10 -0.09 0.17 -0.04 1.80 1.95 2g0kA16 ARG 71 HG2 0.06 -0.04 0.18 -0.04 1.67 1.83 2g0kA16 ARG 71 HG3 -0.01 0.08 -0.03 -0.04 1.67 1.66 2g0kA16 ARG 71 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2g0kA16 ARG 71 HD3 0.02 0.01 0.04 -0.04 3.22 3.26 2g0kA16 SER 72 H 0.04 0.14 -0.07 -0.55 8.46 8.03 2g0kA16 SER 72 HA -0.52 0.14 0.61 -0.75 4.49 3.98 2g0kA16 SER 72 HB2 -0.17 0.03 -0.10 -0.04 3.95 3.67 2g0kA16 SER 72 HB3 -0.07 -0.07 -0.06 -0.04 3.93 3.69 2g0kA16 PHE 73 H -0.49 0.57 0.21 -0.55 8.34 8.07 2g0kA16 PHE 73 HA 0.01 0.05 0.41 -0.75 4.62 4.33 2g0kA16 PHE 73 HB2 0.01 -0.01 0.03 -0.04 3.15 3.14 2g0kA16 PHE 73 HB3 -0.00 0.18 0.09 -0.04 3.06 3.29 2g0kA16 PHE 73 HD2 0.01 0.07 -0.56 -0.04 7.28 6.76 2g0kA16 PHE 73 HE2 0.04 0.08 -0.22 -0.04 7.38 7.23 2g0kA16 PHE 73 HZ 0.04 0.06 -0.34 -0.04 7.32 7.04 2g0kA16 GLU 74 H 0.23 0.15 0.11 -0.55 8.60 8.53 2g0kA16 GLU 74 HA 0.14 -0.01 0.21 -0.75 4.29 3.87 2g0kA16 GLU 74 HB2 0.22 0.04 -0.10 -0.04 2.09 2.21 2g0kA16 GLU 74 HB3 0.16 0.02 0.05 -0.04 1.99 2.18 2g0kA16 GLU 74 HG2 0.28 -0.09 0.21 -0.04 2.34 2.71 2g0kA16 GLU 74 HG3 0.52 0.06 0.03 -0.04 2.34 2.91 2g0kA16 GLY 75 H 0.16 0.71 0.30 -0.55 8.43 9.06 2g0kA16 GLY 75 HA2 0.29 0.13 0.30 -0.51 4.01 4.22 2g0kA16 GLY 75 HA3 0.17 0.03 0.38 -0.51 4.01 4.09 2g0kA16 PHE 76 H 0.36 1.26 0.43 -0.55 8.34 9.84 2g0kA16 PHE 76 HA 0.13 0.10 0.68 -0.75 4.62 4.78 2g0kA16 PHE 76 HB2 0.02 0.48 0.22 -0.04 3.15 3.83 2g0kA16 PHE 76 HB3 0.07 -0.02 0.04 -0.04 3.06 3.10 2g0kA16 PHE 76 HD2 0.08 0.07 -0.10 -0.04 7.28 7.28 2g0kA16 PHE 76 HE2 0.06 0.00 -0.06 -0.04 7.38 7.33 2g0kA16 PHE 76 HZ 0.05 0.00 -0.05 -0.04 7.32 7.28 2g0kA16 LEU 77 H 0.13 0.60 0.47 -0.55 8.37 9.03 2g0kA16 LEU 77 HA 0.17 0.36 0.66 -0.75 4.35 4.79 2g0kA16 LEU 77 HB2 0.34 0.08 0.16 -0.04 1.64 2.17 2g0kA16 LEU 77 HB3 0.22 0.13 0.28 -0.04 1.64 2.23 2g0kA16 LEU 77 HG 0.20 -0.29 -0.30 -0.04 1.64 1.21 2g0kA16 LEU 77 HD13 0.15 0.03 0.18 -0.04 0.93 1.25 2g0kA16 LEU 77 HD23 0.26 0.05 -0.02 -0.04 0.89 1.14 2g0kA16 PHE 78 H 0.40 0.22 0.23 -0.55 8.34 8.64 2g0kA16 PHE 78 HA 0.14 0.12 0.36 -0.75 4.62 4.48 2g0kA16 PHE 78 HB2 0.05 -0.05 0.17 -0.04 3.15 3.28 2g0kA16 PHE 78 HB3 0.07 0.07 -0.04 -0.04 3.06 3.12 2g0kA16 PHE 78 HD2 0.07 -0.01 -0.03 -0.04 7.28 7.27 2g0kA16 PHE 78 HE2 0.07 0.02 -0.10 -0.04 7.38 7.33 2g0kA16 PHE 78 HZ 0.09 0.02 -0.14 -0.04 7.32 7.25 2g0kA16 ASP 79 H 0.23 0.02 -0.28 -0.55 8.40 7.82 2g0kA16 ASP 79 HA 0.14 0.09 0.33 -0.75 4.63 4.44 2g0kA16 ASP 79 HB2 0.14 -0.06 -0.08 -0.04 2.71 2.67 2g0kA16 ASP 79 HB3 0.11 0.05 0.06 -0.04 2.70 2.88 2g0kA16 GLY 80 H 0.16 0.67 -0.66 -0.55 8.43 8.06 2g0kA16 GLY 80 HA2 0.20 0.03 0.19 -0.51 4.01 3.93 2g0kA16 GLY 80 HA3 0.11 0.13 0.70 -0.51 4.01 4.44 2g0kA16 THR 81 H 0.10 0.03 0.02 -0.55 8.28 7.88 2g0kA16 THR 81 HA -0.04 0.23 0.85 -0.75 4.39 4.68 2g0kA16 THR 81 HB 0.13 -0.10 -0.01 -0.04 4.32 4.31 2g0kA16 THR 81 HG23 0.04 -0.03 -0.27 -0.04 1.22 0.93 2g0kA16 ARG 82 H -0.12 0.20 0.08 -0.55 8.46 8.07 2g0kA16 ARG 82 HA -0.33 0.09 0.61 -0.75 4.34 3.95 2g0kA16 ARG 82 HB2 -0.13 -0.03 -0.03 -0.04 1.90 1.68 2g0kA16 ARG 82 HB3 -0.30 0.03 0.03 -0.04 1.80 1.53 2g0kA16 ARG 82 HG2 -0.09 -0.03 0.19 -0.04 1.67 1.70 2g0kA16 ARG 82 HG3 -0.08 0.02 0.06 -0.04 1.67 1.63 2g0kA16 ARG 82 HD2 -0.06 0.01 0.03 -0.04 3.22 3.15 2g0kA16 ARG 82 HD3 -0.12 0.02 0.06 -0.04 3.22 3.13 2g0kA16 TRP 83 H 0.19 0.50 0.37 -0.55 7.97 8.49 2g0kA16 TRP 83 HA -0.03 0.04 0.38 -0.75 4.62 4.26 2g0kA16 TRP 83 HB2 0.02 -0.02 0.12 -0.04 3.23 3.31 2g0kA16 TRP 83 HB3 0.01 -0.02 0.20 -0.04 3.23 3.37 2g0kA16 TRP 83 HD1 -0.03 0.04 -0.23 -0.04 7.22 6.96 2g0kA16 TRP 83 HE1 -0.01 0.19 -0.33 -0.04 10.20 10.01 2g0kA16 TRP 83 HE3 0.04 -0.02 -0.07 -0.04 7.59 7.50 2g0kA16 TRP 83 HZ2 0.09 -0.03 -0.14 -0.04 7.44 7.31 2g0kA16 TRP 83 HZ3 0.05 0.02 -0.05 -0.04 7.13 7.10 2g0kA16 TRP 83 HH2 0.06 0.05 -0.08 -0.04 7.19 7.17 2g0kA16 GLY 84 H 0.21 0.15 0.10 -0.55 8.43 8.35 2g0kA16 GLY 84 HA2 0.02 0.04 0.21 -0.51 4.01 3.77 2g0kA16 GLY 84 HA3 0.03 0.23 0.55 -0.51 4.01 4.31 2g0kA16 THR 85 H 0.01 0.18 0.07 -0.55 8.28 8.00 2g0kA16 THR 85 HA 0.01 -0.05 0.22 -0.75 4.39 3.82 2g0kA16 THR 85 HB -0.04 0.05 0.08 -0.04 4.32 4.37 2g0kA16 THR 85 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 2g0kA16 VAL 86 H -0.11 0.56 0.39 -0.55 8.24 8.53 2g0kA16 VAL 86 HA -0.15 0.14 0.55 -0.75 4.13 3.91 2g0kA16 VAL 86 HB -0.36 0.14 0.09 -0.04 2.12 1.95 2g0kA16 VAL 86 HG13 -0.41 -0.05 -0.32 -0.04 0.97 0.15 2g0kA16 VAL 86 HG23 -0.05 0.03 -0.10 -0.04 0.95 0.79 2g0kA16 ASP 87 H -0.28 0.24 0.07 -0.55 8.40 7.89 2g0kA16 ASP 87 HA -0.34 0.23 1.08 -0.75 4.63 4.85 2g0kA16 ASP 87 HB2 -0.20 0.05 0.16 -0.04 2.71 2.68 2g0kA16 ASP 87 HB3 -0.21 -0.06 0.11 -0.04 2.70 2.50 2g0kA16 CYS 88 H -0.67 0.36 -0.02 -0.55 8.50 7.63 2g0kA16 CYS 88 HA -0.77 0.03 0.30 -0.75 4.58 3.38 2g0kA16 CYS 88 HB2 -1.07 0.00 0.04 -0.04 2.97 1.90 2g0kA16 CYS 88 HB3 -6.06 -0.02 -0.00 -0.04 2.97 -3.15 2g0kA16 THR 89 H -0.43 0.17 -0.42 -0.55 8.28 7.06 2g0kA16 THR 89 HA 0.01 0.15 0.61 -0.75 4.39 4.40 2g0kA16 THR 89 HB -0.03 0.02 0.11 -0.04 4.32 4.38 2g0kA16 THR 89 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.15 2g0kA16 THR 90 H -0.25 0.61 -0.28 -0.55 8.28 7.81 2g0kA16 THR 90 HA -0.09 0.15 0.92 -0.75 4.39 4.62 2g0kA16 THR 90 HB -0.21 0.09 0.22 -0.04 4.32 4.38 2g0kA16 THR 90 HG23 -0.21 -0.01 -0.06 -0.04 1.22 0.89 2g0kA16 ALA 91 H -0.18 0.20 0.10 -0.55 8.40 7.98 2g0kA16 ALA 91 HA 0.01 0.17 0.78 -0.75 4.34 4.54 2g0kA16 ALA 91 HB3 -0.16 -0.02 0.02 -0.04 1.41 1.21 2g0kA16 ALA 92 H 0.21 0.12 0.20 -0.55 8.40 8.38 2g0kA16 ALA 92 HA 0.27 -0.02 0.96 -0.75 4.34 4.79 2g0kA16 ALA 92 HB3 0.14 -0.01 0.23 -0.04 1.41 1.73 2g0kA16 CYS 93 H 0.40 0.06 -0.08 -0.55 8.50 8.32 2g0kA16 CYS 93 HA 0.22 0.14 0.93 -0.75 4.58 5.12 2g0kA16 CYS 93 HB2 0.65 -0.05 -0.03 -0.04 2.97 3.50 2g0kA16 CYS 93 HB3 0.39 0.17 0.13 -0.04 2.97 3.61 2g0kA16 GLN 94 H 0.16 0.55 0.31 -0.55 8.47 8.94 2g0kA16 GLN 94 HA 0.06 0.01 0.64 -0.75 4.36 4.31 2g0kA16 GLN 94 HB2 0.04 0.62 0.60 -0.04 2.15 3.37 2g0kA16 GLN 94 HB3 0.07 -0.19 -0.30 -0.04 2.02 1.57 2g0kA16 GLN 94 HG2 0.08 -0.17 -0.10 -0.04 2.40 2.17 2g0kA16 GLN 94 HG3 0.05 0.03 -0.23 -0.04 2.39 2.20 2g0kA16 GLN 94 HE21 0.04 0.02 -0.14 -0.04 6.97 6.85 2g0kA16 GLN 94 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.51 2g0kA16 VAL 95 H 0.03 0.18 0.18 -0.55 8.24 8.08 2g0kA16 VAL 95 HA 0.04 0.45 1.10 -0.75 4.13 4.97 2g0kA16 VAL 95 HB 0.01 -0.01 -0.00 -0.04 2.12 2.08 2g0kA16 VAL 95 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.73 2g0kA16 VAL 95 HG23 0.00 -0.02 -0.21 -0.04 0.95 0.68 2g0kA16 GLY 96 H 0.07 0.18 0.42 -0.55 8.43 8.56 2g0kA16 GLY 96 HA2 0.04 0.07 0.35 -0.51 4.01 3.96 2g0kA16 GLY 96 HA3 0.09 0.09 0.32 -0.51 4.01 3.99 2g0kA16 LEU 97 H 0.05 0.18 0.04 -0.55 8.37 8.10 2g0kA16 LEU 97 HA 0.11 -1.76 13.55 -0.75 4.35 15.50 2g0kA16 LEU 97 HB2 0.12 -0.00 -1.63 -0.04 1.64 0.08 2g0kA16 LEU 97 HB3 0.07 -0.10 -0.73 -0.04 1.64 0.84 2g0kA16 LEU 97 HG 0.10 0.07 -0.04 -0.04 1.64 1.73 2g0kA16 LEU 97 HD13 0.36 -0.10 -0.18 -0.04 0.93 0.97 2g0kA16 LEU 97 HD23 -0.08 -0.00 -0.19 -0.04 0.89 0.58 2g0kA16 SER 98 H 0.05 -0.12 0.52 -0.55 8.46 8.37 2g0kA16 SER 98 HA 0.15 0.41 0.83 -0.75 4.49 5.13 2g0kA16 SER 98 HB2 0.07 -0.06 0.03 -0.04 3.95 3.95 2g0kA16 SER 98 HB3 0.09 0.03 -0.08 -0.04 3.93 3.93 2g0kA16 ASP 99 H 0.06 -0.06 0.28 -0.55 8.40 8.14 2g0kA16 ASP 99 HA -0.06 0.23 0.73 -0.75 4.63 4.77 2g0kA16 ASP 99 HB2 -0.20 0.18 0.22 -0.04 2.71 2.87 2g0kA16 ASP 99 HB3 -0.10 0.22 0.10 -0.04 2.70 2.88 2g0kA16 ALA 100 H -0.07 0.17 0.15 -0.55 8.40 8.11 2g0kA16 ALA 100 HA -0.04 0.14 0.37 -0.75 4.34 4.06 2g0kA16 ALA 100 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2g0kA16 ALA 101 H -0.02 0.01 -0.08 -0.55 8.40 7.76 2g0kA16 ALA 101 HA 0.00 0.15 0.47 -0.75 4.34 4.22 2g0kA16 ALA 101 HB3 0.01 -0.00 0.02 -0.04 1.41 1.39 2g0kA16 GLY 102 H 0.01 -0.21 -0.49 -0.55 8.43 7.20 2g0kA16 GLY 102 HA2 0.05 0.08 0.27 -0.51 4.01 3.91 2g0kA16 GLY 102 HA3 0.07 0.23 0.80 -0.51 4.01 4.61 2g0kA16 ASN 103 H 0.06 -0.18 0.16 -0.55 8.53 8.02 2g0kA16 ASN 103 HA 0.11 0.30 0.86 -0.75 4.76 5.28 2g0kA16 ASN 103 HB2 0.12 0.02 0.13 -0.04 2.88 3.11 2g0kA16 ASN 103 HB3 0.07 0.08 -0.09 -0.04 2.79 2.81 2g0kA16 ASN 103 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.91 2g0kA16 ASN 103 HD22 0.03 0.12 -0.15 -0.04 7.74 7.69 2g0kA16 GLY 104 H 0.18 0.27 0.16 -0.55 8.43 8.49 2g0kA16 GLY 104 HA2 1.05 -0.05 0.26 -0.51 4.01 4.76 2g0kA16 GLY 104 HA3 0.19 0.36 0.58 -0.51 4.01 4.63 2g0kA16 PRO 105 HA -0.17 0.07 0.54 -0.51 4.44 4.38 2g0kA16 PRO 105 HB2 -0.15 0.15 -0.11 -0.04 2.28 2.12 2g0kA16 PRO 105 HB3 -0.31 -0.09 -0.03 -0.04 2.02 1.55 2g0kA16 PRO 105 HG2 -0.17 0.10 -0.08 -0.04 2.03 1.84 2g0kA16 PRO 105 HG3 -0.31 -0.04 -0.11 -0.04 2.03 1.53 2g0kA16 PRO 105 HD2 -0.31 0.25 0.18 -0.04 3.68 3.76 2g0kA16 PRO 105 HD3 -1.59 0.06 0.08 -0.04 3.65 2.16 2g0kA16 GLU 106 H -0.06 0.12 0.15 -0.55 8.60 8.27 2g0kA16 GLU 106 HA -0.02 -0.07 0.40 -0.75 4.29 3.84 2g0kA16 GLU 106 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2g0kA16 GLU 106 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 2g0kA16 GLU 106 HG2 -0.04 -0.16 0.04 -0.04 2.34 2.14 2g0kA16 GLU 106 HG3 -0.02 0.18 -0.09 -0.04 2.34 2.37 2g0kA16 GLY 107 H -0.01 -0.02 0.15 -0.55 8.43 8.00 2g0kA16 GLY 107 HA2 0.01 0.10 0.35 -0.51 4.01 3.96 2g0kA16 GLY 107 HA3 0.00 -0.04 0.27 -0.51 4.01 3.73 2g0kA16 VAL 108 H 0.02 0.28 0.12 -0.55 8.24 8.12 2g0kA16 VAL 108 HA -0.00 0.16 0.93 -0.75 4.13 4.47 2g0kA16 VAL 108 HB 0.02 0.69 0.34 -0.04 2.12 3.13 2g0kA16 VAL 108 HG13 0.00 -0.05 -0.11 -0.04 0.97 0.77 2g0kA16 VAL 108 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 2g0kA16 ALA 109 H 0.00 0.19 0.05 -0.55 8.40 8.10 2g0kA16 ALA 109 HA 0.03 0.06 0.53 -0.75 4.34 4.21 2g0kA16 ALA 109 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2g0kA16 ILE 110 H 0.05 0.37 0.37 -0.55 8.25 8.50 2g0kA16 ILE 110 HA -0.02 0.04 0.72 -0.75 4.18 4.17 2g0kA16 ILE 110 HB -0.12 -0.11 0.07 -0.04 1.89 1.69 2g0kA16 ILE 110 HG12 0.08 -0.27 -2.68 -0.04 1.49 -1.42 2g0kA16 ILE 110 HG13 0.13 0.04 -0.02 -0.04 1.21 1.32 2g0kA16 ILE 110 HG23 -0.01 -0.04 -0.41 -0.04 0.93 0.43 2g0kA16 ILE 110 HD13 0.07 -0.02 -0.22 -0.04 0.88 0.68 2g0kA16 SER 111 H -0.16 0.30 0.19 -0.55 8.46 8.24 2g0kA16 SER 111 HA 0.25 -0.07 0.70 -0.75 4.49 4.61 2g0kA16 SER 111 HB2 0.04 -0.01 -0.45 -0.04 3.95 3.49 2g0kA16 SER 111 HB3 0.05 0.04 -0.10 -0.04 3.93 3.88 2g0kA16 PHE 112 H 0.32 0.33 0.16 -0.55 8.34 8.59 2g0kA16 PHE 112 HA 0.01 -0.10 1.05 -0.75 4.62 4.83 2g0kA16 PHE 112 HB2 -0.01 0.29 0.32 -0.04 3.15 3.71 2g0kA16 PHE 112 HB3 0.00 -0.09 -0.06 -0.04 3.06 2.87 2g0kA16 PHE 112 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.20 2g0kA16 PHE 112 HE2 0.08 -0.11 -0.26 -0.04 7.38 7.04 2g0kA16 PHE 112 HZ 0.18 -0.09 -0.04 -0.04 7.32 7.32 2g0kA16 ASN 113 H 0.04 -0.13 0.15 -0.55 8.53 8.04 2g0kA16 ASN 113 HA 0.03 0.08 0.21 -0.75 4.76 4.32 2g0kA16 ASN 113 HB2 0.07 0.28 0.05 -0.04 2.88 3.23 2g0kA16 ASN 113 HB3 0.04 0.01 0.06 -0.04 2.79 2.86 2g0kA16 ASN 113 HD21 0.16 0.16 -0.52 -0.04 7.03 6.78 2g0kA16 ASN 113 HD22 0.13 -0.00 -0.22 -0.04 7.74 7.60