============================================================================= 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 0.636 11.647 4.081 -99.200 -91.000 TRP 39 1.040 -5.254 -5.427 -12.209 -99.200 -91.000 TRP6 39 1.020 -3.506 -5.955 -13.758 -99.200 -91.000 PHE 52 1.000 -6.699 0.148 8.545 -99.200 -91.000 PHE 73 1.000 -4.203 -8.356 -0.009 -99.200 -91.000 PHE 76 1.000 -13.463 -5.087 2.325 -99.200 -91.000 PHE 78 1.000 -8.513 3.247 -3.193 -99.200 -91.000 TRP 83 1.040 -12.255 -6.330 -8.015 -99.200 -91.000 TRP6 83 1.020 -11.915 -8.162 -9.520 -99.200 -91.000 PHE 112 1.000 3.484 -10.768 -2.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g0kA44 ALA 1 H 0.02 0.00 -0.01 -0.55 8.40 7.87 2g0kA44 ALA 1 HA 0.01 -0.10 0.21 -0.75 4.34 3.71 2g0kA44 ALA 1 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.36 2g0kA44 ALA 2 H -0.00 0.14 0.07 -0.55 8.40 8.06 2g0kA44 ALA 2 HA -0.02 0.07 1.01 -0.75 4.34 4.64 2g0kA44 ALA 2 HB3 -0.01 0.09 0.08 -0.04 1.41 1.53 2g0kA44 PRO 3 HA -0.02 0.14 0.36 -0.51 4.44 4.41 2g0kA44 PRO 3 HB2 -0.06 -0.04 -0.20 -0.04 2.28 1.94 2g0kA44 PRO 3 HB3 -0.03 0.10 -0.15 -0.04 2.02 1.90 2g0kA44 PRO 3 HG2 -0.14 -0.02 -0.10 -0.04 2.03 1.73 2g0kA44 PRO 3 HG3 -0.22 0.00 -0.12 -0.04 2.03 1.65 2g0kA44 PRO 3 HD2 -0.08 -0.54 0.56 -0.04 3.68 3.58 2g0kA44 PRO 3 HD3 -0.04 0.42 0.12 -0.04 3.65 4.10 2g0kA44 THR 4 H -0.02 0.32 0.12 -0.55 8.28 8.15 2g0kA44 THR 4 HA -0.02 0.20 0.88 -0.75 4.39 4.69 2g0kA44 THR 4 HB -0.01 0.21 0.32 -0.04 4.32 4.80 2g0kA44 THR 4 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 2g0kA44 ALA 5 H -0.03 0.33 0.12 -0.55 8.40 8.28 2g0kA44 ALA 5 HA -0.03 0.37 1.26 -0.75 4.34 5.19 2g0kA44 ALA 5 HB3 -0.05 -0.06 -0.42 -0.04 1.41 0.83 2g0kA44 THR 6 H -0.02 0.87 0.35 -0.55 8.28 8.94 2g0kA44 THR 6 HA -0.01 0.15 0.82 -0.75 4.39 4.60 2g0kA44 THR 6 HB -0.01 0.01 -0.03 -0.04 4.32 4.25 2g0kA44 THR 6 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 2g0kA44 VAL 7 H -0.01 0.24 0.20 -0.55 8.24 8.12 2g0kA44 VAL 7 HA -0.01 0.41 0.89 -0.75 4.13 4.68 2g0kA44 VAL 7 HB -0.00 0.01 0.12 -0.04 2.12 2.21 2g0kA44 VAL 7 HG13 0.00 -0.10 0.08 -0.04 0.97 0.91 2g0kA44 VAL 7 HG23 -0.00 -0.03 -0.18 -0.04 0.95 0.70 2g0kA44 THR 8 H -0.01 0.09 0.33 -0.55 8.28 8.14 2g0kA44 THR 8 HA -0.01 0.11 0.43 -0.75 4.39 4.17 2g0kA44 THR 8 HB -0.01 -0.17 0.25 -0.04 4.32 4.35 2g0kA44 THR 8 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.04 2g0kA44 PRO 9 HA -0.02 0.09 0.51 -0.51 4.44 4.50 2g0kA44 PRO 9 HB2 -0.03 0.02 0.06 -0.04 2.28 2.29 2g0kA44 PRO 9 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 2g0kA44 PRO 9 HG2 -0.03 0.02 0.18 -0.04 2.03 2.16 2g0kA44 PRO 9 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 2g0kA44 PRO 9 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 2g0kA44 PRO 9 HD3 -0.02 0.16 0.21 -0.04 3.65 3.96 2g0kA44 SER 10 H -0.03 0.24 0.15 -0.55 8.46 8.26 2g0kA44 SER 10 HA -0.12 0.17 0.80 -0.75 4.49 4.58 2g0kA44 SER 10 HB2 -0.10 -0.13 0.25 -0.04 3.95 3.93 2g0kA44 SER 10 HB3 -0.05 0.02 -0.05 -0.04 3.93 3.82 2g0kA44 SER 11 H -0.07 0.19 -0.36 -0.55 8.46 7.67 2g0kA44 SER 11 HA -0.06 0.50 1.00 -0.75 4.49 5.18 2g0kA44 SER 11 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 2g0kA44 SER 11 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.90 2g0kA44 GLY 12 H -0.10 0.22 0.26 -0.55 8.43 8.26 2g0kA44 GLY 12 HA2 -0.02 -0.15 0.38 -0.51 4.01 3.71 2g0kA44 GLY 12 HA3 -0.03 0.26 0.71 -0.51 4.01 4.44 2g0kA44 LEU 13 H -0.28 0.07 -0.04 -0.55 8.37 7.58 2g0kA44 LEU 13 HA -0.10 0.17 0.73 -0.75 4.35 4.40 2g0kA44 LEU 13 HB2 -0.38 -0.03 -0.08 -0.04 1.64 1.12 2g0kA44 LEU 13 HB3 -0.14 0.03 -0.05 -0.04 1.64 1.44 2g0kA44 LEU 13 HG -0.22 -0.14 -0.28 -0.04 1.64 0.96 2g0kA44 LEU 13 HD13 -0.09 0.01 0.04 -0.04 0.93 0.84 2g0kA44 LEU 13 HD23 -0.09 -0.01 -0.71 -0.04 0.89 0.03 2g0kA44 SER 14 H -0.04 0.18 0.11 -0.55 8.46 8.17 2g0kA44 SER 14 HA 0.10 0.15 0.76 -0.75 4.49 4.73 2g0kA44 SER 14 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 2g0kA44 SER 14 HB3 0.04 -0.05 0.11 -0.04 3.93 3.99 2g0kA44 ASP 15 H 0.09 0.07 0.12 -0.55 8.40 8.13 2g0kA44 ASP 15 HA 0.09 0.17 0.44 -0.75 4.63 4.58 2g0kA44 ASP 15 HB2 0.07 -0.01 0.17 -0.04 2.71 2.90 2g0kA44 ASP 15 HB3 0.06 -0.05 0.20 -0.04 2.70 2.87 2g0kA44 GLY 16 H 0.05 0.27 0.24 -0.55 8.43 8.45 2g0kA44 GLY 16 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 2g0kA44 GLY 16 HA3 0.02 0.15 0.77 -0.51 4.01 4.44 2g0kA44 THR 17 H 0.01 0.40 -0.21 -0.55 8.28 7.93 2g0kA44 THR 17 HA -0.01 0.07 0.51 -0.75 4.39 4.22 2g0kA44 THR 17 HB -0.04 0.01 -0.01 -0.04 4.32 4.24 2g0kA44 THR 17 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.05 2g0kA44 VAL 18 H -0.01 0.22 0.17 -0.55 8.24 8.06 2g0kA44 VAL 18 HA 0.00 0.04 0.95 -0.75 4.13 4.37 2g0kA44 VAL 18 HB -0.00 0.05 -0.13 -0.04 2.12 2.00 2g0kA44 VAL 18 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.94 2g0kA44 VAL 18 HG23 -0.00 0.03 -0.20 -0.04 0.95 0.74 2g0kA44 VAL 19 H -0.00 0.66 0.22 -0.55 8.24 8.56 2g0kA44 VAL 19 HA -0.02 0.16 0.69 -0.75 4.13 4.21 2g0kA44 VAL 19 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 2g0kA44 VAL 19 HG13 -0.04 0.01 -0.21 -0.04 0.97 0.69 2g0kA44 VAL 19 HG23 0.01 -0.06 -0.10 -0.04 0.95 0.77 2g0kA44 LYS 20 H -0.01 0.03 0.27 -0.55 8.42 8.15 2g0kA44 LYS 20 HA -0.00 0.22 1.05 -0.75 4.32 4.83 2g0kA44 LYS 20 HB2 -0.01 -0.01 0.01 -0.04 1.87 1.82 2g0kA44 LYS 20 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.80 2g0kA44 LYS 20 HG2 -0.00 0.08 0.11 -0.04 1.46 1.60 2g0kA44 LYS 20 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.38 2g0kA44 LYS 20 HD2 -0.00 0.08 -0.10 -0.04 1.69 1.62 2g0kA44 LYS 20 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 2g0kA44 LYS 20 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2g0kA44 LYS 20 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2g0kA44 VAL 21 H 0.00 0.53 0.19 -0.55 8.24 8.40 2g0kA44 VAL 21 HA -0.01 0.16 0.58 -0.75 4.13 4.11 2g0kA44 VAL 21 HB -0.00 -0.04 -0.20 -0.04 2.12 1.84 2g0kA44 VAL 21 HG13 0.00 0.01 -0.23 -0.04 0.97 0.71 2g0kA44 VAL 21 HG23 0.01 0.05 -0.41 -0.04 0.95 0.56 2g0kA44 ALA 22 H -0.01 0.47 -0.02 -0.55 8.40 8.29 2g0kA44 ALA 22 HA -0.01 0.24 1.05 -0.75 4.34 4.87 2g0kA44 ALA 22 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 2g0kA44 GLY 23 H -0.03 0.22 0.12 -0.55 8.43 8.20 2g0kA44 GLY 23 HA2 -0.06 0.11 0.52 -0.51 4.01 4.07 2g0kA44 GLY 23 HA3 -0.09 -0.04 0.22 -0.51 4.01 3.59 2g0kA44 ALA 24 H -0.03 0.61 0.19 -0.55 8.40 8.62 2g0kA44 ALA 24 HA -0.00 0.06 0.89 -0.75 4.34 4.53 2g0kA44 ALA 24 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 2g0kA44 GLY 25 H 0.01 0.27 0.17 -0.55 8.43 8.33 2g0kA44 GLY 25 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 2g0kA44 GLY 25 HA3 0.00 0.14 0.92 -0.51 4.01 4.56 2g0kA44 LEU 26 H 0.03 0.17 0.07 -0.55 8.37 8.09 2g0kA44 LEU 26 HA 0.06 0.17 0.58 -0.75 4.35 4.40 2g0kA44 LEU 26 HB2 0.21 0.08 -0.06 -0.04 1.64 1.83 2g0kA44 LEU 26 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 2g0kA44 LEU 26 HG 0.01 0.23 -0.13 -0.04 1.64 1.70 2g0kA44 LEU 26 HD13 -0.29 -0.02 -0.11 -0.04 0.93 0.47 2g0kA44 LEU 26 HD23 -0.04 -0.01 -0.59 -0.04 0.89 0.21 2g0kA44 GLN 27 H 0.26 0.09 0.06 -0.55 8.47 8.34 2g0kA44 GLN 27 HA 0.06 0.15 0.69 -0.75 4.36 4.50 2g0kA44 GLN 27 HB2 0.03 -0.07 0.08 -0.04 2.15 2.15 2g0kA44 GLN 27 HB3 0.02 0.09 0.00 -0.04 2.02 2.09 2g0kA44 GLN 27 HG2 0.04 0.02 -0.01 -0.04 2.40 2.41 2g0kA44 GLN 27 HG3 0.06 0.08 -0.11 -0.04 2.39 2.38 2g0kA44 GLN 27 HE21 0.17 0.05 -0.04 -0.04 6.97 7.12 2g0kA44 GLN 27 HE22 0.10 0.11 -0.09 -0.04 7.69 7.76 2g0kA44 ALA 28 H 0.03 0.18 0.14 -0.55 8.40 8.21 2g0kA44 ALA 28 HA 0.04 0.05 0.41 -0.75 4.34 4.09 2g0kA44 ALA 28 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 2g0kA44 GLY 29 H 0.01 0.52 0.04 -0.55 8.43 8.45 2g0kA44 GLY 29 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 2g0kA44 GLY 29 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 2g0kA44 THR 30 H -0.02 0.21 -0.56 -0.55 8.28 7.36 2g0kA44 THR 30 HA -0.13 0.09 0.69 -0.75 4.39 4.28 2g0kA44 THR 30 HB -0.07 0.06 -0.19 -0.04 4.32 4.08 2g0kA44 THR 30 HG23 -0.56 -0.07 -0.17 -0.04 1.22 0.38 2g0kA44 ALA 31 H -0.23 0.10 0.20 -0.55 8.40 7.92 2g0kA44 ALA 31 HA -0.10 0.16 0.89 -0.75 4.34 4.52 2g0kA44 ALA 31 HB3 -0.08 0.00 0.08 -0.04 1.41 1.37 2g0kA44 TYR 32 H 0.05 0.61 0.33 -0.55 8.29 8.72 2g0kA44 TYR 32 HA 0.01 0.18 0.57 -0.75 4.56 4.57 2g0kA44 TYR 32 HB2 0.02 -0.02 -0.11 -0.04 3.06 2.90 2g0kA44 TYR 32 HB3 0.02 0.03 -0.20 -0.04 2.98 2.79 2g0kA44 TYR 32 HD2 0.01 0.20 0.17 -0.04 7.15 7.49 2g0kA44 TYR 32 HE2 0.01 0.09 0.03 -0.04 6.85 6.95 2g0kA44 ASP 33 H 0.17 0.28 -0.25 -0.55 8.40 8.05 2g0kA44 ASP 33 HA 0.10 0.26 1.11 -0.75 4.63 5.35 2g0kA44 ASP 33 HB2 0.01 0.02 0.67 -0.04 2.71 3.37 2g0kA44 ASP 33 HB3 -0.04 0.11 0.13 -0.04 2.70 2.86 2g0kA44 VAL 34 H 0.12 0.33 0.11 -0.55 8.24 8.26 2g0kA44 VAL 34 HA 0.07 0.13 -0.79 -0.75 4.13 2.78 2g0kA44 VAL 34 HB 0.07 -0.06 -0.18 -0.04 2.12 1.91 2g0kA44 VAL 34 HG13 0.04 -0.03 -0.30 -0.04 0.97 0.63 2g0kA44 VAL 34 HG23 0.07 -0.03 -0.38 -0.04 0.95 0.56 2g0kA44 GLY 35 H 0.06 0.03 0.51 -0.55 8.43 8.48 2g0kA44 GLY 35 HA2 0.08 0.20 0.60 -0.51 4.01 4.38 2g0kA44 GLY 35 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 2g0kA44 GLN 36 H -0.05 0.21 0.10 -0.55 8.47 8.19 2g0kA44 GLN 36 HA 0.07 0.40 1.06 -0.75 4.36 5.13 2g0kA44 GLN 36 HB2 0.08 0.03 -0.09 -0.04 2.15 2.13 2g0kA44 GLN 36 HB3 -0.08 -0.01 0.14 -0.04 2.02 2.03 2g0kA44 GLN 36 HG2 -0.10 -0.08 -0.31 -0.04 2.40 1.87 2g0kA44 GLN 36 HG3 0.27 0.03 -0.23 -0.04 2.39 2.42 2g0kA44 GLN 36 HE21 0.38 0.02 -0.14 -0.04 6.97 7.19 2g0kA44 GLN 36 HE22 0.49 -0.12 0.03 -0.04 7.69 8.04 2g0kA44 CYS 37 H 0.11 0.67 0.31 -0.55 8.50 9.05 2g0kA44 CYS 37 HA 0.13 0.16 1.09 -0.75 4.58 5.20 2g0kA44 CYS 37 HB2 0.16 -0.03 -0.15 -0.04 2.97 2.91 2g0kA44 CYS 37 HB3 0.21 0.06 -0.34 -0.04 2.97 2.87 2g0kA44 ALA 38 H 0.23 0.70 0.27 -0.55 8.40 9.04 2g0kA44 ALA 38 HA 0.12 0.24 0.96 -0.75 4.34 4.90 2g0kA44 ALA 38 HB3 0.02 -0.01 -0.16 -0.04 1.41 1.22 2g0kA44 TRP 39 H 0.17 0.31 0.15 -0.55 7.97 8.05 2g0kA44 TRP 39 HA -0.17 -0.05 0.52 -0.75 4.62 4.16 2g0kA44 TRP 39 HB2 -0.09 -0.01 0.04 -0.04 3.23 3.13 2g0kA44 TRP 39 HB3 -0.09 0.04 0.20 -0.04 3.23 3.34 2g0kA44 TRP 39 HD1 -0.23 0.08 -0.36 -0.04 7.22 6.67 2g0kA44 TRP 39 HE1 -0.07 -0.12 -0.58 -0.04 10.20 9.39 2g0kA44 TRP 39 HE3 -0.05 0.01 0.05 -0.04 7.59 7.55 2g0kA44 TRP 39 HZ2 -0.03 -0.01 -0.09 -0.04 7.44 7.28 2g0kA44 TRP 39 HZ3 -0.03 0.01 0.02 -0.04 7.13 7.09 2g0kA44 TRP 39 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.12 2g0kA44 VAL 40 H -0.19 0.37 0.64 -0.55 8.24 8.51 2g0kA44 VAL 40 HA -0.95 0.13 0.82 -0.75 4.13 3.38 2g0kA44 VAL 40 HB -5.23 0.02 -0.01 -0.04 2.12 -3.14 2g0kA44 VAL 40 HG13 -0.64 -0.03 -0.01 -0.04 0.97 0.25 2g0kA44 VAL 40 HG23 -2.46 -0.05 -0.05 -0.04 0.95 -1.65 2g0kA44 ASP 41 H 0.04 0.84 0.40 -0.55 8.40 9.13 2g0kA44 ASP 41 HA 0.49 0.22 0.83 -0.75 4.63 5.41 2g0kA44 ASP 41 HB2 1.26 -0.05 -0.04 -0.04 2.71 3.84 2g0kA44 ASP 41 HB3 0.45 0.06 -0.01 -0.04 2.70 3.16 2g0kA44 THR 42 H 0.25 0.18 0.12 -0.55 8.28 8.28 2g0kA44 THR 42 HA -0.24 0.03 0.42 -0.75 4.39 3.85 2g0kA44 THR 42 HB 0.03 0.04 0.13 -0.04 4.32 4.48 2g0kA44 THR 42 HG23 0.09 -0.00 0.12 -0.04 1.22 1.38 2g0kA44 GLY 43 H -0.37 0.17 0.24 -0.55 8.43 7.93 2g0kA44 GLY 43 HA2 -0.17 0.01 0.33 -0.51 4.01 3.67 2g0kA44 GLY 43 HA3 -0.08 0.10 0.44 -0.51 4.01 3.96 2g0kA44 VAL 44 H 0.02 0.61 -0.68 -0.55 8.24 7.64 2g0kA44 VAL 44 HA 0.12 0.16 0.91 -0.75 4.13 4.57 2g0kA44 VAL 44 HB 0.48 -0.17 0.01 -0.04 2.12 2.40 2g0kA44 VAL 44 HG13 0.84 -0.00 -0.08 -0.04 0.97 1.69 2g0kA44 VAL 44 HG23 0.19 0.07 -0.30 -0.04 0.95 0.87 2g0kA44 LEU 45 H 0.07 0.27 0.12 -0.55 8.37 8.27 2g0kA44 LEU 45 HA -0.05 -0.06 1.11 -0.75 4.35 4.60 2g0kA44 LEU 45 HB2 0.09 0.03 -0.48 -0.04 1.64 1.24 2g0kA44 LEU 45 HB3 0.02 -0.01 -0.21 -0.04 1.64 1.40 2g0kA44 LEU 45 HG 0.16 0.02 -0.64 -0.04 1.64 1.15 2g0kA44 LEU 45 HD13 0.07 0.01 -0.26 -0.04 0.93 0.71 2g0kA44 LEU 45 HD23 -0.18 -0.02 -0.00 -0.04 0.89 0.64 2g0kA44 ALA 46 H -0.05 0.62 0.26 -0.55 8.40 8.68 2g0kA44 ALA 46 HA 0.25 0.13 0.05 -0.75 4.34 4.02 2g0kA44 ALA 46 HB3 0.14 0.19 -0.24 -0.04 1.41 1.45 2g0kA44 CYS 47 H 0.27 0.87 0.10 -0.55 8.50 9.20 2g0kA44 CYS 47 HA 0.10 0.13 0.86 -0.75 4.58 4.93 2g0kA44 CYS 47 HB2 0.09 0.23 0.09 -0.04 2.97 3.34 2g0kA44 CYS 47 HB3 -0.00 -0.02 -0.12 -0.04 2.97 2.79 2g0kA44 ASN 48 H -0.18 0.39 0.13 -0.55 8.53 8.32 2g0kA44 ASN 48 HA 0.05 0.34 1.02 -0.75 4.76 5.42 2g0kA44 ASN 48 HB2 -1.46 0.03 -0.13 -0.04 2.88 1.29 2g0kA44 ASN 48 HB3 -1.03 0.14 0.21 -0.04 2.79 2.07 2g0kA44 ASN 48 HD21 -0.64 0.08 -0.09 -0.04 7.03 6.33 2g0kA44 ASN 48 HD22 0.06 0.05 -0.09 -0.04 7.74 7.72 2g0kA44 PRO 49 HA 0.25 0.14 0.46 -0.51 4.44 4.78 2g0kA44 PRO 49 HB2 0.06 0.06 0.10 -0.04 2.28 2.46 2g0kA44 PRO 49 HB3 -0.18 0.07 0.09 -0.04 2.02 1.96 2g0kA44 PRO 49 HG2 0.08 0.01 -0.00 -0.04 2.03 2.07 2g0kA44 PRO 49 HG3 -0.36 0.07 0.05 -0.04 2.03 1.75 2g0kA44 PRO 49 HD2 0.25 0.09 0.32 -0.04 3.68 4.31 2g0kA44 PRO 49 HD3 0.11 0.26 0.10 -0.04 3.65 4.08 2g0kA44 ALA 50 H 0.01 -0.01 -0.64 -0.55 8.40 7.21 2g0kA44 ALA 50 HA 0.00 0.20 0.66 -0.75 4.34 4.44 2g0kA44 ALA 50 HB3 0.06 0.00 0.04 -0.04 1.41 1.46 2g0kA44 ASP 51 H -0.05 0.30 -0.21 -0.55 8.40 7.89 2g0kA44 ASP 51 HA -0.05 0.21 0.79 -0.75 4.63 4.82 2g0kA44 ASP 51 HB2 -0.01 0.07 0.20 -0.04 2.71 2.93 2g0kA44 ASP 51 HB3 -0.01 -0.01 -0.11 -0.04 2.70 2.54 2g0kA44 PHE 52 H -0.03 0.17 -0.27 -0.55 8.34 7.66 2g0kA44 PHE 52 HA -0.05 0.13 1.05 -0.75 4.62 5.00 2g0kA44 PHE 52 HB2 -0.07 0.06 0.14 -0.04 3.15 3.23 2g0kA44 PHE 52 HB3 -0.09 -0.14 0.19 -0.04 3.06 2.98 2g0kA44 PHE 52 HD2 -0.06 0.17 -0.09 -0.04 7.28 7.25 2g0kA44 PHE 52 HE2 -0.05 -0.03 -0.05 -0.04 7.38 7.20 2g0kA44 PHE 52 HZ -0.05 -0.04 -0.01 -0.04 7.32 7.18 2g0kA44 SER 53 H 0.12 0.28 0.13 -0.55 8.46 8.45 2g0kA44 SER 53 HA -0.19 0.19 0.89 -0.75 4.49 4.62 2g0kA44 SER 53 HB2 -0.05 0.03 -0.01 -0.04 3.95 3.88 2g0kA44 SER 53 HB3 0.02 -0.05 -0.00 -0.04 3.93 3.86 2g0kA44 SER 54 H 0.02 0.24 0.26 -0.55 8.46 8.44 2g0kA44 SER 54 HA 0.11 0.14 0.89 -0.75 4.49 4.88 2g0kA44 SER 54 HB2 0.09 0.04 0.16 -0.04 3.95 4.20 2g0kA44 SER 54 HB3 0.17 0.04 -0.19 -0.04 3.93 3.91 2g0kA44 VAL 55 H 0.08 0.51 0.33 -0.55 8.24 8.61 2g0kA44 VAL 55 HA 0.04 0.09 0.55 -0.75 4.13 4.06 2g0kA44 VAL 55 HB 0.04 0.18 -0.10 -0.04 2.12 2.20 2g0kA44 VAL 55 HG13 0.10 -0.03 -0.31 -0.04 0.97 0.68 2g0kA44 VAL 55 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 2g0kA44 THR 56 H 0.04 0.23 0.19 -0.55 8.28 8.20 2g0kA44 THR 56 HA 0.04 0.18 1.01 -0.75 4.39 4.87 2g0kA44 THR 56 HB 0.02 -0.02 0.00 -0.04 4.32 4.28 2g0kA44 THR 56 HG23 -0.01 0.03 -0.22 -0.04 1.22 0.97 2g0kA44 ALA 57 H 0.06 0.74 0.18 -0.55 8.40 8.83 2g0kA44 ALA 57 HA 0.08 0.08 0.22 -0.75 4.34 3.97 2g0kA44 ALA 57 HB3 0.13 0.03 -0.10 -0.04 1.41 1.42 2g0kA44 ASP 58 H 0.04 0.56 0.24 -0.55 8.40 8.69 2g0kA44 ASP 58 HA 0.02 0.18 0.49 -0.75 4.63 4.57 2g0kA44 ASP 58 HB2 0.01 -0.09 0.26 -0.04 2.71 2.84 2g0kA44 ASP 58 HB3 0.02 0.15 0.21 -0.04 2.70 3.03 2g0kA44 ALA 59 H 0.01 0.23 0.19 -0.55 8.40 8.29 2g0kA44 ALA 59 HA 0.01 0.11 0.42 -0.75 4.34 4.13 2g0kA44 ALA 59 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2g0kA44 ASN 60 H 0.02 0.00 -0.43 -0.55 8.53 7.57 2g0kA44 ASN 60 HA 0.01 0.21 0.55 -0.75 4.76 4.78 2g0kA44 ASN 60 HB2 0.01 -0.06 0.06 -0.04 2.88 2.86 2g0kA44 ASN 60 HB3 0.01 0.04 0.08 -0.04 2.79 2.89 2g0kA44 ASN 60 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 2g0kA44 ASN 60 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 2g0kA44 GLY 61 H 0.03 0.41 -0.70 -0.55 8.43 7.61 2g0kA44 GLY 61 HA2 0.05 0.03 -0.14 -0.51 4.01 3.44 2g0kA44 GLY 61 HA3 0.04 0.16 0.12 -0.51 4.01 3.82 2g0kA44 SER 62 H 0.03 -0.04 -0.48 -0.55 8.46 7.42 2g0kA44 SER 62 HA 0.03 0.27 0.92 -0.75 4.49 4.95 2g0kA44 SER 62 HB2 0.02 0.10 -0.10 -0.04 3.95 3.92 2g0kA44 SER 62 HB3 0.02 -0.12 0.00 -0.04 3.93 3.78 2g0kA44 ALA 63 H 0.02 0.34 0.20 -0.55 8.40 8.42 2g0kA44 ALA 63 HA 0.04 0.22 0.93 -0.75 4.34 4.78 2g0kA44 ALA 63 HB3 0.09 0.02 -0.28 -0.04 1.41 1.19 2g0kA44 SER 64 H 0.03 0.25 0.18 -0.55 8.46 8.36 2g0kA44 SER 64 HA 0.01 0.19 0.93 -0.75 4.49 4.87 2g0kA44 SER 64 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 2g0kA44 SER 64 HB3 0.01 -0.04 -0.15 -0.04 3.93 3.70 2g0kA44 THR 65 H 0.01 0.43 0.24 -0.55 8.28 8.41 2g0kA44 THR 65 HA 0.01 0.11 0.55 -0.75 4.39 4.30 2g0kA44 THR 65 HB 0.03 -0.08 -0.42 -0.04 4.32 3.81 2g0kA44 THR 65 HG23 0.02 -0.01 -0.33 -0.04 1.22 0.85 2g0kA44 SER 66 H 0.00 0.22 0.16 -0.55 8.46 8.29 2g0kA44 SER 66 HA 0.00 0.16 1.02 -0.75 4.49 4.92 2g0kA44 SER 66 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.85 2g0kA44 SER 66 HB3 -0.00 0.14 0.02 -0.04 3.93 4.05 2g0kA44 LEU 67 H 0.00 0.45 -0.05 -0.55 8.37 8.23 2g0kA44 LEU 67 HA 0.01 0.18 0.85 -0.75 4.35 4.63 2g0kA44 LEU 67 HB2 0.02 -0.05 -0.27 -0.04 1.64 1.31 2g0kA44 LEU 67 HB3 0.02 -0.05 -0.13 -0.04 1.64 1.45 2g0kA44 LEU 67 HG 0.04 -0.08 -0.20 -0.04 1.64 1.36 2g0kA44 LEU 67 HD13 0.03 -0.05 -0.21 -0.04 0.93 0.67 2g0kA44 LEU 67 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74 2g0kA44 THR 68 H 0.00 0.19 0.06 -0.55 8.28 7.99 2g0kA44 THR 68 HA 0.02 0.06 0.57 -0.75 4.39 4.29 2g0kA44 THR 68 HB 0.01 0.02 0.04 -0.04 4.32 4.35 2g0kA44 THR 68 HG23 -0.01 0.02 0.10 -0.04 1.22 1.29 2g0kA44 VAL 69 H 0.03 0.66 0.28 -0.55 8.24 8.67 2g0kA44 VAL 69 HA 0.14 0.08 0.62 -0.75 4.13 4.21 2g0kA44 VAL 69 HB -0.01 0.06 -0.14 -0.04 2.12 1.99 2g0kA44 VAL 69 HG13 -0.01 -0.02 -0.49 -0.04 0.97 0.41 2g0kA44 VAL 69 HG23 -0.06 -0.00 -0.16 -0.04 0.95 0.69 2g0kA44 ARG 70 H 0.35 0.23 0.07 -0.55 8.46 8.55 2g0kA44 ARG 70 HA 0.20 0.11 0.90 -0.75 4.34 4.79 2g0kA44 ARG 70 HB2 0.56 0.03 -0.03 -0.04 1.90 2.41 2g0kA44 ARG 70 HB3 0.46 0.03 -0.09 -0.04 1.80 2.16 2g0kA44 ARG 70 HG2 0.21 -0.00 -0.13 -0.04 1.67 1.71 2g0kA44 ARG 70 HG3 0.18 -0.01 0.01 -0.04 1.67 1.80 2g0kA44 ARG 70 HD2 0.13 0.29 -0.66 -0.04 3.22 2.93 2g0kA44 ARG 70 HD3 0.15 0.03 -0.85 -0.04 3.22 2.51 2g0kA44 ARG 71 H 0.12 0.17 0.15 -0.55 8.46 8.35 2g0kA44 ARG 71 HA -0.04 0.15 0.53 -0.75 4.34 4.22 2g0kA44 ARG 71 HB2 -0.02 0.02 0.11 -0.04 1.90 1.96 2g0kA44 ARG 71 HB3 0.14 -0.05 0.10 -0.04 1.80 1.94 2g0kA44 ARG 71 HG2 0.05 -0.02 0.11 -0.04 1.67 1.77 2g0kA44 ARG 71 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 2g0kA44 ARG 71 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.01 2g0kA44 ARG 71 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 2g0kA44 SER 72 H -0.05 0.14 -0.10 -0.55 8.46 7.90 2g0kA44 SER 72 HA -0.57 0.25 0.58 -0.75 4.49 3.99 2g0kA44 SER 72 HB2 -0.09 -0.08 -0.11 -0.04 3.95 3.64 2g0kA44 SER 72 HB3 -0.16 0.06 -0.00 -0.04 3.93 3.79 2g0kA44 PHE 73 H -0.41 0.51 0.21 -0.55 8.34 8.09 2g0kA44 PHE 73 HA 0.04 0.07 0.39 -0.75 4.62 4.36 2g0kA44 PHE 73 HB2 0.08 -0.03 0.03 -0.04 3.15 3.19 2g0kA44 PHE 73 HB3 0.05 0.19 0.08 -0.04 3.06 3.35 2g0kA44 PHE 73 HD2 0.06 0.01 -0.52 -0.04 7.28 6.78 2g0kA44 PHE 73 HE2 0.05 0.01 -0.18 -0.04 7.38 7.22 2g0kA44 PHE 73 HZ 0.04 -0.00 -0.38 -0.04 7.32 6.94 2g0kA44 GLU 74 H 0.26 0.16 0.10 -0.55 8.60 8.56 2g0kA44 GLU 74 HA 0.10 -0.02 0.18 -0.75 4.29 3.79 2g0kA44 GLU 74 HB2 -0.10 0.04 -0.08 -0.04 2.09 1.91 2g0kA44 GLU 74 HB3 0.08 0.02 0.06 -0.04 1.99 2.12 2g0kA44 GLU 74 HG2 0.29 -0.10 0.23 -0.04 2.34 2.72 2g0kA44 GLU 74 HG3 0.47 0.07 0.08 -0.04 2.34 2.92 2g0kA44 GLY 75 H 0.14 0.73 0.25 -0.55 8.43 9.00 2g0kA44 GLY 75 HA2 0.30 0.09 0.20 -0.51 4.01 4.09 2g0kA44 GLY 75 HA3 0.16 0.05 0.43 -0.51 4.01 4.15 2g0kA44 PHE 76 H 0.32 1.12 0.38 -0.55 8.34 9.61 2g0kA44 PHE 76 HA 0.14 0.05 0.61 -0.75 4.62 4.66 2g0kA44 PHE 76 HB2 0.05 0.61 0.33 -0.04 3.15 4.10 2g0kA44 PHE 76 HB3 0.03 -0.01 0.06 -0.04 3.06 3.10 2g0kA44 PHE 76 HD2 0.05 0.08 -0.04 -0.04 7.28 7.33 2g0kA44 PHE 76 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2g0kA44 PHE 76 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.28 2g0kA44 LEU 77 H 0.26 0.58 0.39 -0.55 8.37 9.06 2g0kA44 LEU 77 HA 0.34 0.30 0.51 -0.75 4.35 4.74 2g0kA44 LEU 77 HB2 0.53 0.03 0.06 -0.04 1.64 2.22 2g0kA44 LEU 77 HB3 0.26 0.19 0.29 -0.04 1.64 2.34 2g0kA44 LEU 77 HG 0.23 -0.29 -0.34 -0.04 1.64 1.20 2g0kA44 LEU 77 HD13 0.28 0.03 0.13 -0.04 0.93 1.32 2g0kA44 LEU 77 HD23 0.16 0.06 -0.03 -0.04 0.89 1.03 2g0kA44 PHE 78 H 0.48 0.29 0.28 -0.55 8.34 8.84 2g0kA44 PHE 78 HA 0.07 0.13 0.38 -0.75 4.62 4.44 2g0kA44 PHE 78 HB2 0.07 -0.05 0.21 -0.04 3.15 3.34 2g0kA44 PHE 78 HB3 0.05 0.06 -0.03 -0.04 3.06 3.10 2g0kA44 PHE 78 HD2 0.05 0.01 0.01 -0.04 7.28 7.31 2g0kA44 PHE 78 HE2 0.03 0.01 -0.09 -0.04 7.38 7.28 2g0kA44 PHE 78 HZ 0.02 0.02 -0.12 -0.04 7.32 7.20 2g0kA44 ASP 79 H 0.24 0.02 -0.24 -0.55 8.40 7.87 2g0kA44 ASP 79 HA 0.12 0.10 0.33 -0.75 4.63 4.42 2g0kA44 ASP 79 HB2 0.12 -0.07 -0.09 -0.04 2.71 2.63 2g0kA44 ASP 79 HB3 0.08 0.05 0.05 -0.04 2.70 2.85 2g0kA44 GLY 80 H 0.18 0.57 -0.74 -0.55 8.43 7.88 2g0kA44 GLY 80 HA2 0.20 0.05 0.18 -0.51 4.01 3.93 2g0kA44 GLY 80 HA3 0.10 0.13 0.66 -0.51 4.01 4.40 2g0kA44 THR 81 H 0.17 0.01 -0.04 -0.55 8.28 7.87 2g0kA44 THR 81 HA 0.05 0.21 0.83 -0.75 4.39 4.73 2g0kA44 THR 81 HB 0.08 -0.11 0.01 -0.04 4.32 4.26 2g0kA44 THR 81 HG23 -0.07 0.03 -0.30 -0.04 1.22 0.83 2g0kA44 ARG 82 H -0.05 0.21 0.07 -0.55 8.46 8.14 2g0kA44 ARG 82 HA -0.34 0.04 0.43 -0.75 4.34 3.72 2g0kA44 ARG 82 HB2 -0.16 -0.02 -0.00 -0.04 1.90 1.67 2g0kA44 ARG 82 HB3 -0.28 0.04 0.05 -0.04 1.80 1.57 2g0kA44 ARG 82 HG2 -0.08 -0.03 0.15 -0.04 1.67 1.68 2g0kA44 ARG 82 HG3 -0.07 0.02 0.06 -0.04 1.67 1.64 2g0kA44 ARG 82 HD2 -0.03 0.01 0.04 -0.04 3.22 3.20 2g0kA44 ARG 82 HD3 -0.03 0.02 0.10 -0.04 3.22 3.26 2g0kA44 TRP 83 H 0.17 0.51 0.49 -0.55 7.97 8.58 2g0kA44 TRP 83 HA -0.01 0.03 0.39 -0.75 4.62 4.27 2g0kA44 TRP 83 HB2 0.03 0.08 0.26 -0.04 3.23 3.56 2g0kA44 TRP 83 HB3 0.02 -0.00 0.13 -0.04 3.23 3.33 2g0kA44 TRP 83 HD1 0.08 -0.05 -0.11 -0.04 7.22 7.10 2g0kA44 TRP 83 HE1 0.09 -0.04 -0.11 -0.04 10.20 10.10 2g0kA44 TRP 83 HE3 -0.01 0.02 -0.23 -0.04 7.59 7.33 2g0kA44 TRP 83 HZ2 0.10 -0.08 -0.25 -0.04 7.44 7.17 2g0kA44 TRP 83 HZ3 -0.02 0.00 -0.04 -0.04 7.13 7.03 2g0kA44 TRP 83 HH2 0.03 0.04 -0.07 -0.04 7.19 7.14 2g0kA44 GLY 84 H 0.18 0.12 0.03 -0.55 8.43 8.21 2g0kA44 GLY 84 HA2 0.06 0.02 0.21 -0.51 4.01 3.79 2g0kA44 GLY 84 HA3 0.17 0.27 0.68 -0.51 4.01 4.62 2g0kA44 THR 85 H 0.04 0.19 0.07 -0.55 8.28 8.02 2g0kA44 THR 85 HA 0.04 0.09 0.21 -0.75 4.39 3.97 2g0kA44 THR 85 HB -0.02 0.05 0.10 -0.04 4.32 4.41 2g0kA44 THR 85 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.97 2g0kA44 VAL 86 H -0.06 0.51 0.46 -0.55 8.24 8.61 2g0kA44 VAL 86 HA -0.18 0.13 0.49 -0.75 4.13 3.81 2g0kA44 VAL 86 HB -0.28 0.03 -0.07 -0.04 2.12 1.77 2g0kA44 VAL 86 HG13 -0.06 0.04 0.04 -0.04 0.97 0.95 2g0kA44 VAL 86 HG23 -0.48 0.01 -0.16 -0.04 0.95 0.28 2g0kA44 ASP 87 H -0.28 0.22 0.07 -0.55 8.40 7.86 2g0kA44 ASP 87 HA -0.32 0.28 1.06 -0.75 4.63 4.90 2g0kA44 ASP 87 HB2 -0.20 0.04 0.17 -0.04 2.71 2.67 2g0kA44 ASP 87 HB3 -0.22 -0.06 0.11 -0.04 2.70 2.49 2g0kA44 CYS 88 H -0.56 0.38 -0.12 -0.55 8.50 7.65 2g0kA44 CYS 88 HA -0.53 0.03 0.23 -0.75 4.58 3.56 2g0kA44 CYS 88 HB2 -0.75 -0.04 0.11 -0.04 2.97 2.25 2g0kA44 CYS 88 HB3 -2.29 -0.01 -0.00 -0.04 2.97 0.62 2g0kA44 THR 89 H -0.46 0.18 -0.43 -0.55 8.28 7.02 2g0kA44 THR 89 HA -0.27 0.10 0.54 -0.75 4.39 4.01 2g0kA44 THR 89 HB -0.08 0.03 0.10 -0.04 4.32 4.33 2g0kA44 THR 89 HG23 0.01 -0.02 0.01 -0.04 1.22 1.17 2g0kA44 THR 90 H -0.32 0.67 -0.31 -0.55 8.28 7.77 2g0kA44 THR 90 HA -0.15 0.16 0.93 -0.75 4.39 4.58 2g0kA44 THR 90 HB -0.23 0.03 0.19 -0.04 4.32 4.27 2g0kA44 THR 90 HG23 -0.21 -0.01 -0.10 -0.04 1.22 0.86 2g0kA44 ALA 91 H -0.31 0.22 0.12 -0.55 8.40 7.89 2g0kA44 ALA 91 HA -0.25 0.19 0.86 -0.75 4.34 4.39 2g0kA44 ALA 91 HB3 -0.40 -0.02 0.01 -0.04 1.41 0.95 2g0kA44 ALA 92 H -0.06 0.12 0.18 -0.55 8.40 8.10 2g0kA44 ALA 92 HA 0.07 0.16 0.87 -0.75 4.34 4.68 2g0kA44 ALA 92 HB3 0.12 0.04 0.16 -0.04 1.41 1.69 2g0kA44 CYS 93 H 0.19 0.19 0.15 -0.55 8.50 8.47 2g0kA44 CYS 93 HA 0.14 0.24 0.96 -0.75 4.58 5.17 2g0kA44 CYS 93 HB2 0.39 -0.02 0.01 -0.04 2.97 3.30 2g0kA44 CYS 93 HB3 0.29 0.02 -0.08 -0.04 2.97 3.17 2g0kA44 GLN 94 H 0.16 0.55 0.35 -0.55 8.47 8.97 2g0kA44 GLN 94 HA 0.10 0.06 0.78 -0.75 4.36 4.55 2g0kA44 GLN 94 HB2 0.07 0.61 0.51 -0.04 2.15 3.30 2g0kA44 GLN 94 HB3 0.09 -0.13 -0.11 -0.04 2.02 1.83 2g0kA44 GLN 94 HG2 0.09 -0.13 -0.03 -0.04 2.40 2.29 2g0kA44 GLN 94 HG3 0.06 0.15 -0.20 -0.04 2.39 2.36 2g0kA44 GLN 94 HE21 0.03 -0.07 -0.05 -0.04 6.97 6.84 2g0kA44 GLN 94 HE22 0.01 -0.03 -0.07 -0.04 7.69 7.56 2g0kA44 VAL 95 H 0.06 0.20 0.14 -0.55 8.24 8.10 2g0kA44 VAL 95 HA 0.07 0.52 1.16 -0.75 4.13 5.12 2g0kA44 VAL 95 HB 0.04 -0.02 -0.01 -0.04 2.12 2.08 2g0kA44 VAL 95 HG13 0.04 -0.04 -0.19 -0.04 0.97 0.73 2g0kA44 VAL 95 HG23 0.06 -0.02 -0.24 -0.04 0.95 0.72 2g0kA44 GLY 96 H 0.06 0.32 0.48 -0.55 8.43 8.74 2g0kA44 GLY 96 HA2 0.03 0.06 0.44 -0.51 4.01 4.02 2g0kA44 GLY 96 HA3 0.06 0.07 0.34 -0.51 4.01 3.97 2g0kA44 LEU 97 H 0.03 0.28 0.14 -0.55 8.37 8.27 2g0kA44 LEU 97 HA 0.07 -3.33 7.53 -0.75 4.35 7.86 2g0kA44 LEU 97 HB2 0.14 -0.08 -1.12 -0.04 1.64 0.53 2g0kA44 LEU 97 HB3 0.08 -0.07 -0.91 -0.04 1.64 0.69 2g0kA44 LEU 97 HG 0.06 0.11 -0.16 -0.04 1.64 1.60 2g0kA44 LEU 97 HD13 0.24 -0.10 -0.24 -0.04 0.93 0.79 2g0kA44 LEU 97 HD23 -0.04 0.04 -0.21 -0.04 0.89 0.63 2g0kA44 SER 98 H 0.06 -0.02 0.62 -0.55 8.46 8.58 2g0kA44 SER 98 HA 0.15 0.45 0.78 -0.75 4.49 5.11 2g0kA44 SER 98 HB2 -0.01 -0.01 -0.07 -0.04 3.95 3.83 2g0kA44 SER 98 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 2g0kA44 ASP 99 H 0.04 0.20 0.29 -0.55 8.40 8.38 2g0kA44 ASP 99 HA -0.04 0.18 0.49 -0.75 4.63 4.51 2g0kA44 ASP 99 HB2 -0.13 -0.06 0.15 -0.04 2.71 2.63 2g0kA44 ASP 99 HB3 -0.19 0.46 0.20 -0.04 2.70 3.13 2g0kA44 ALA 100 H -0.05 0.14 0.15 -0.55 8.40 8.08 2g0kA44 ALA 100 HA -0.04 0.16 0.40 -0.75 4.34 4.11 2g0kA44 ALA 100 HB3 -0.03 0.02 0.11 -0.04 1.41 1.46 2g0kA44 ALA 101 H -0.03 0.00 -0.03 -0.55 8.40 7.79 2g0kA44 ALA 101 HA -0.01 0.15 0.43 -0.75 4.34 4.16 2g0kA44 ALA 101 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 2g0kA44 GLY 102 H -0.01 -0.20 -0.59 -0.55 8.43 7.08 2g0kA44 GLY 102 HA2 0.02 0.10 0.19 -0.51 4.01 3.81 2g0kA44 GLY 102 HA3 0.04 0.21 0.74 -0.51 4.01 4.49 2g0kA44 ASN 103 H 0.03 -0.20 0.15 -0.55 8.53 7.97 2g0kA44 ASN 103 HA 0.12 0.33 0.91 -0.75 4.76 5.36 2g0kA44 ASN 103 HB2 0.13 0.01 0.13 -0.04 2.88 3.10 2g0kA44 ASN 103 HB3 0.06 0.09 -0.06 -0.04 2.79 2.84 2g0kA44 ASN 103 HD21 -0.04 -0.07 0.01 -0.04 7.03 6.89 2g0kA44 ASN 103 HD22 0.00 0.12 -0.12 -0.04 7.74 7.70 2g0kA44 GLY 104 H 0.34 0.25 0.21 -0.55 8.43 8.68 2g0kA44 GLY 104 HA2 8.62 -0.05 0.25 -0.51 4.01 12.31 2g0kA44 GLY 104 HA3 1.03 0.18 0.75 -0.51 4.01 5.45 2g0kA44 PRO 105 HA -0.21 0.11 0.53 -0.51 4.44 4.35 2g0kA44 PRO 105 HB2 -0.18 0.07 -0.21 -0.04 2.28 1.92 2g0kA44 PRO 105 HB3 -0.33 -0.06 -0.06 -0.04 2.02 1.54 2g0kA44 PRO 105 HG2 -0.27 0.02 -0.04 -0.04 2.03 1.70 2g0kA44 PRO 105 HG3 -0.40 -0.03 -0.10 -0.04 2.03 1.46 2g0kA44 PRO 105 HD2 -1.15 0.11 0.10 -0.04 3.68 2.70 2g0kA44 PRO 105 HD3 -2.83 0.07 0.05 -0.04 3.65 0.91 2g0kA44 GLU 106 H -0.07 0.22 0.32 -0.55 8.60 8.53 2g0kA44 GLU 106 HA -0.02 0.12 0.76 -0.75 4.29 4.41 2g0kA44 GLU 106 HB2 0.00 -0.05 -0.01 -0.04 2.09 1.99 2g0kA44 GLU 106 HB3 0.01 0.10 -0.09 -0.04 1.99 1.97 2g0kA44 GLU 106 HG2 -0.01 0.30 -0.06 -0.04 2.34 2.54 2g0kA44 GLU 106 HG3 -0.01 -0.16 0.11 -0.04 2.34 2.23 2g0kA44 GLY 107 H 0.00 0.09 0.14 -0.55 8.43 8.12 2g0kA44 GLY 107 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.79 2g0kA44 GLY 107 HA3 -0.01 0.26 0.94 -0.51 4.01 4.68 2g0kA44 VAL 108 H 0.02 0.09 0.11 -0.55 8.24 7.91 2g0kA44 VAL 108 HA 0.01 0.21 0.96 -0.75 4.13 4.55 2g0kA44 VAL 108 HB 0.02 0.36 0.20 -0.04 2.12 2.65 2g0kA44 VAL 108 HG13 0.03 -0.10 -0.07 -0.04 0.97 0.79 2g0kA44 VAL 108 HG23 -0.00 0.04 -0.24 -0.04 0.95 0.71 2g0kA44 ALA 109 H 0.02 0.21 0.10 -0.55 8.40 8.18 2g0kA44 ALA 109 HA 0.06 0.11 0.82 -0.75 4.34 4.58 2g0kA44 ALA 109 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 2g0kA44 ILE 110 H 0.10 0.34 0.37 -0.55 8.25 8.51 2g0kA44 ILE 110 HA 0.05 0.11 0.99 -0.75 4.18 4.57 2g0kA44 ILE 110 HB 0.26 -0.25 0.09 -0.04 1.89 1.95 2g0kA44 ILE 110 HG12 0.09 -0.16 -0.32 -0.04 1.49 1.05 2g0kA44 ILE 110 HG13 0.14 0.14 -1.88 -0.04 1.21 -0.43 2g0kA44 ILE 110 HG23 0.03 -0.03 0.02 -0.04 0.93 0.91 2g0kA44 ILE 110 HD13 0.16 -0.03 -0.38 -0.04 0.88 0.58 2g0kA44 SER 111 H 0.00 0.55 0.32 -0.55 8.46 8.79 2g0kA44 SER 111 HA 0.18 0.07 0.78 -0.75 4.49 4.78 2g0kA44 SER 111 HB2 0.05 -0.01 -0.29 -0.04 3.95 3.66 2g0kA44 SER 111 HB3 0.03 -0.08 0.03 -0.04 3.93 3.86 2g0kA44 PHE 112 H 0.36 0.29 0.17 -0.55 8.34 8.61 2g0kA44 PHE 112 HA -0.00 -0.07 0.92 -0.75 4.62 4.71 2g0kA44 PHE 112 HB2 -0.03 0.18 0.19 -0.04 3.15 3.45 2g0kA44 PHE 112 HB3 -0.02 -0.02 -0.02 -0.04 3.06 2.96 2g0kA44 PHE 112 HD2 -0.01 -0.08 -0.09 -0.04 7.28 7.06 2g0kA44 PHE 112 HE2 0.02 -0.11 -0.23 -0.04 7.38 7.01 2g0kA44 PHE 112 HZ 0.06 0.05 -0.15 -0.04 7.32 7.24 2g0kA44 ASN 113 H 0.01 -0.08 0.18 -0.55 8.53 8.08 2g0kA44 ASN 113 HA 0.02 0.06 0.18 -0.75 4.76 4.26 2g0kA44 ASN 113 HB2 0.06 0.33 -0.04 -0.04 2.88 3.19 2g0kA44 ASN 113 HB3 0.03 0.01 0.07 -0.04 2.79 2.86 2g0kA44 ASN 113 HD21 0.15 0.05 -0.43 -0.04 7.03 6.77 2g0kA44 ASN 113 HD22 0.11 -0.00 -0.14 -0.04 7.74 7.67