============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 13 1.000 22.415 -52.979 31.665 -99.200 -91.000 HIS 29 0.900 49.763 -45.702 32.859 -99.200 -91.000 TYR 32 0.840 49.366 -48.153 37.157 -99.200 -91.000 TRP 36 1.040 34.792 -51.354 38.916 -99.200 -91.000 TRP6 36 1.020 33.984 -50.187 37.023 -99.200 -91.000 TYR 37 0.840 35.802 -44.697 43.968 -99.200 -91.000 TYR 47 0.840 36.273 -49.415 48.258 -99.200 -91.000 HIS 57 0.900 36.295 -59.329 43.307 -99.200 -91.000 PHE 67 1.000 26.581 -53.994 42.784 -99.200 -91.000 TYR 77 0.840 36.025 -57.074 31.574 -99.200 -91.000 TYR 91 0.840 27.058 -48.873 39.166 -99.200 -91.000 PHE 103 1.000 50.986 -39.166 46.590 -99.200 -91.000 TYR 105 0.840 41.961 -41.991 42.383 -99.200 -91.000 PHE 107 1.000 37.653 -40.209 40.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otuG1 MET 0 HA 0.01 -0.06 0.17 -0.75 4.52 3.89 2otuG1 MET 0 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 2otuG1 MET 0 HB3 -0.01 -0.01 0.04 -0.04 2.03 2.01 2otuG1 MET 0 HG2 -0.04 -0.01 -0.06 -0.04 2.63 2.49 2otuG1 MET 0 HG3 0.10 0.18 -0.34 -0.04 2.56 2.46 2otuG1 MET 0 HE3 -0.00 0.03 0.04 -0.04 2.10 2.12 2otuG1 GLN 1 H 0.01 0.05 0.06 -0.55 8.47 8.05 2otuG1 GLN 1 HA 0.01 0.10 0.49 -0.75 4.36 4.20 2otuG1 GLN 1 HB2 -0.00 0.00 0.06 -0.04 2.15 2.17 2otuG1 GLN 1 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.95 2otuG1 GLN 1 HG2 -0.06 0.18 -0.34 -0.04 2.40 2.14 2otuG1 GLN 1 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.32 2otuG1 GLN 1 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2otuG1 GLN 1 HE22 -0.03 0.06 -0.08 -0.04 7.69 7.59 2otuG1 LEU 2 H -0.14 0.14 0.12 -0.55 8.37 7.95 2otuG1 LEU 2 HA -0.65 0.02 0.51 -0.75 4.35 3.47 2otuG1 LEU 2 HB2 -0.67 0.04 0.07 -0.04 1.64 1.03 2otuG1 LEU 2 HB3 -0.27 -0.02 0.14 -0.04 1.64 1.44 2otuG1 LEU 2 HG -0.33 -0.02 -0.28 -0.04 1.64 0.97 2otuG1 LEU 2 HD13 -0.79 -0.01 -0.05 -0.04 0.93 0.04 2otuG1 LEU 2 HD23 -0.23 0.00 -0.17 -0.04 0.89 0.45 2otuG1 VAL 3 H -0.17 0.14 0.24 -0.55 8.24 7.90 2otuG1 VAL 3 HA -0.10 0.18 0.82 -0.75 4.13 4.28 2otuG1 VAL 3 HB -0.05 -0.04 -0.00 -0.04 2.12 1.98 2otuG1 VAL 3 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.69 2otuG1 VAL 3 HG23 -0.04 0.01 -0.35 -0.04 0.95 0.53 2otuG1 LEU 4 H -0.07 0.25 0.05 -0.55 8.37 8.06 2otuG1 LEU 4 HA -0.09 0.34 0.87 -0.75 4.35 4.71 2otuG1 LEU 4 HB2 -0.07 0.01 -0.21 -0.04 1.64 1.34 2otuG1 LEU 4 HB3 -0.10 -0.04 -0.19 -0.04 1.64 1.26 2otuG1 LEU 4 HG -0.18 -0.05 -0.42 -0.04 1.64 0.95 2otuG1 LEU 4 HD13 -0.20 -0.01 -0.44 -0.04 0.93 0.24 2otuG1 LEU 4 HD23 -0.17 0.04 -0.23 -0.04 0.89 0.48 2otuG1 THR 5 H -0.04 0.67 0.22 -0.55 8.28 8.58 2otuG1 THR 5 HA 0.01 0.12 0.98 -0.75 4.39 4.75 2otuG1 THR 5 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 2otuG1 THR 5 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 2otuG1 GLN 6 H 0.05 0.13 0.21 -0.55 8.47 8.32 2otuG1 GLN 6 HA 0.10 0.31 1.19 -0.75 4.36 5.21 2otuG1 GLN 6 HB2 0.11 -0.03 0.06 -0.04 2.15 2.25 2otuG1 GLN 6 HB3 0.19 0.15 0.06 -0.04 2.02 2.37 2otuG1 GLN 6 HG2 0.10 0.10 -0.01 -0.04 2.40 2.55 2otuG1 GLN 6 HG3 0.06 -0.14 -0.09 -0.04 2.39 2.18 2otuG1 GLN 6 HE21 0.44 0.41 0.13 -0.04 6.97 7.91 2otuG1 GLN 6 HE22 0.45 0.09 -0.04 -0.04 7.69 8.15 2otuG1 SER 7 H 0.16 0.42 0.33 -0.55 8.46 8.83 2otuG1 SER 7 HA 0.09 0.03 0.50 -0.75 4.49 4.36 2otuG1 SER 7 HB2 0.11 0.06 0.16 -0.04 3.95 4.24 2otuG1 SER 7 HB3 0.13 -0.02 0.19 -0.04 3.93 4.18 2otuG1 SER 8 H 0.07 0.05 0.19 -0.55 8.46 8.22 2otuG1 SER 8 HA 0.07 0.07 0.51 -0.75 4.49 4.39 2otuG1 SER 8 HB2 0.04 0.09 0.12 -0.04 3.95 4.16 2otuG1 SER 8 HB3 0.04 -0.02 0.16 -0.04 3.93 4.08 2otuG1 SER 9 H 0.07 0.05 0.24 -0.55 8.46 8.28 2otuG1 SER 9 HA 0.13 0.06 0.48 -0.75 4.49 4.40 2otuG1 SER 9 HB2 0.06 -0.04 0.14 -0.04 3.95 4.06 2otuG1 SER 9 HB3 0.08 0.24 0.24 -0.04 3.93 4.45 2otuG1 ALA 10 H 0.15 0.50 0.37 -0.55 8.40 8.88 2otuG1 ALA 10 HA -0.05 0.06 0.61 -0.75 4.34 4.20 2otuG1 ALA 10 HB3 -0.14 0.03 -0.05 -0.04 1.41 1.22 2otuG1 SER 11 H -0.25 0.17 0.21 -0.55 8.46 8.05 2otuG1 SER 11 HA 0.06 0.24 1.06 -0.75 4.49 5.10 2otuG1 SER 11 HB2 -0.10 -0.02 0.07 -0.04 3.95 3.85 2otuG1 SER 11 HB3 -0.02 0.02 -0.00 -0.04 3.93 3.89 2otuG1 PHE 12 H 0.21 0.73 0.36 -0.55 8.34 9.09 2otuG1 PHE 12 HA -0.01 0.14 0.90 -0.75 4.62 4.88 2otuG1 PHE 12 HB2 -0.02 0.01 -0.13 -0.04 3.15 2.97 2otuG1 PHE 12 HB3 -0.03 0.00 -0.07 -0.04 3.06 2.92 2otuG1 PHE 12 HD2 -0.02 0.05 -0.17 -0.04 7.28 7.10 2otuG1 PHE 12 HE2 -0.02 0.03 -0.07 -0.04 7.38 7.28 2otuG1 PHE 12 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 2otuG1 SER 13 H 0.10 0.12 0.12 -0.55 8.46 8.26 2otuG1 SER 13 HA 0.04 0.09 0.61 -0.75 4.49 4.47 2otuG1 SER 13 HB2 0.03 -0.00 0.03 -0.04 3.95 3.97 2otuG1 SER 13 HB3 0.02 0.05 0.09 -0.04 3.93 4.04 2otuG1 LEU 14 H 0.03 0.10 0.14 -0.55 8.37 8.09 2otuG1 LEU 14 HA 0.01 0.15 0.36 -0.75 4.35 4.12 2otuG1 LEU 14 HB2 0.01 0.00 0.12 -0.04 1.64 1.74 2otuG1 LEU 14 HB3 0.01 -0.04 0.13 -0.04 1.64 1.69 2otuG1 LEU 14 HG -0.00 0.13 -0.07 -0.04 1.64 1.66 2otuG1 LEU 14 HD13 0.01 -0.01 0.07 -0.04 0.93 0.95 2otuG1 LEU 14 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.81 2otuG1 GLY 15 H -0.02 0.82 0.18 -0.55 8.43 8.86 2otuG1 GLY 15 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.74 2otuG1 GLY 15 HA3 -0.01 0.09 0.57 -0.51 4.01 4.14 2otuG1 ALA 16 H 0.01 0.41 -0.48 -0.55 8.40 7.79 2otuG1 ALA 16 HA -0.00 0.08 0.48 -0.75 4.34 4.15 2otuG1 ALA 16 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 2otuG1 SER 17 H 0.00 0.18 0.21 -0.55 8.46 8.30 2otuG1 SER 17 HA -0.17 0.30 1.10 -0.75 4.49 4.96 2otuG1 SER 17 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.91 2otuG1 SER 17 HB3 -0.11 0.09 0.03 -0.04 3.93 3.89 2otuG1 ALA 18 H -0.31 0.72 0.37 -0.55 8.40 8.64 2otuG1 ALA 18 HA -0.15 0.18 0.94 -0.75 4.34 4.56 2otuG1 ALA 18 HB3 -1.06 0.00 -0.07 -0.04 1.41 0.24 2otuG1 LYS 19 H -0.05 0.24 0.08 -0.55 8.42 8.14 2otuG1 LYS 19 HA -0.16 0.26 0.89 -0.75 4.32 4.55 2otuG1 LYS 19 HB2 -0.10 0.00 -0.17 -0.04 1.87 1.55 2otuG1 LYS 19 HB3 -0.04 -0.03 0.07 -0.04 1.79 1.75 2otuG1 LYS 19 HG2 -0.02 0.03 -0.31 -0.04 1.46 1.11 2otuG1 LYS 19 HG3 -0.12 0.02 -0.13 -0.04 1.46 1.18 2otuG1 LYS 19 HD2 -0.19 -0.00 -0.12 -0.04 1.69 1.33 2otuG1 LYS 19 HD3 -0.21 -0.03 -0.12 -0.04 1.68 1.28 2otuG1 LYS 19 HE2 -1.22 -0.00 -0.19 -0.04 2.99 1.54 2otuG1 LYS 19 HE3 -0.44 0.01 -0.17 -0.04 2.99 2.35 2otuG1 LEU 20 H -0.20 0.71 0.27 -0.55 8.37 8.61 2otuG1 LEU 20 HA 0.06 0.13 0.82 -0.75 4.35 4.60 2otuG1 LEU 20 HB2 -0.45 0.03 0.14 -0.04 1.64 1.32 2otuG1 LEU 20 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 2otuG1 LEU 20 HG 0.02 0.04 -0.05 -0.04 1.64 1.61 2otuG1 LEU 20 HD13 -0.23 0.02 -0.28 -0.04 0.93 0.40 2otuG1 LEU 20 HD23 -0.30 0.01 -0.05 -0.04 0.89 0.51 2otuG1 THR 21 H 0.20 0.13 0.24 -0.55 8.28 8.30 2otuG1 THR 21 HA 0.27 0.36 1.12 -0.75 4.39 5.39 2otuG1 THR 21 HB 0.16 -0.07 0.08 -0.04 4.32 4.44 2otuG1 THR 21 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.02 2otuG1 CYS 22 H 0.08 0.64 0.30 -0.55 8.50 8.98 2otuG1 CYS 22 HA 0.04 0.17 0.84 -0.75 4.58 4.87 2otuG1 CYS 22 HB2 -0.24 -0.05 -0.10 -0.04 2.97 2.54 2otuG1 CYS 22 HB3 -0.23 0.08 0.13 -0.04 2.97 2.90 2otuG1 THR 23 H -0.02 0.79 0.30 -0.55 8.28 8.79 2otuG1 THR 23 HA -0.08 0.27 1.03 -0.75 4.39 4.86 2otuG1 THR 23 HB -0.02 -0.05 0.10 -0.04 4.32 4.31 2otuG1 THR 23 HG23 -0.03 0.04 -0.17 -0.04 1.22 1.02 2otuG1 LEU 24 H -0.07 0.68 0.26 -0.55 8.37 8.70 2otuG1 LEU 24 HA -0.10 0.13 0.67 -0.75 4.35 4.29 2otuG1 LEU 24 HB2 -0.06 0.06 0.10 -0.04 1.64 1.70 2otuG1 LEU 24 HB3 -0.09 0.00 -0.17 -0.04 1.64 1.34 2otuG1 LEU 24 HG -0.11 -0.06 -0.12 -0.04 1.64 1.30 2otuG1 LEU 24 HD13 -0.02 0.06 -0.07 -0.04 0.93 0.86 2otuG1 LEU 24 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 2otuG1 SER 25 H -0.08 0.22 0.24 -0.55 8.46 8.29 2otuG1 SER 25 HA -0.02 0.05 0.47 -0.75 4.49 4.23 2otuG1 SER 25 HB2 0.07 -0.04 0.03 -0.04 3.95 3.98 2otuG1 SER 25 HB3 -0.01 0.08 0.20 -0.04 3.93 4.16 2otuG1 SER 26 H -0.02 0.15 0.17 -0.55 8.46 8.21 2otuG1 SER 26 HA -0.04 0.08 0.33 -0.75 4.49 4.11 2otuG1 SER 26 HB2 -0.03 0.03 0.05 -0.04 3.95 3.95 2otuG1 SER 26 HB3 -0.02 0.03 0.16 -0.04 3.93 4.05 2otuG1 GLN 27 H -0.11 0.08 -0.29 -0.55 8.47 7.61 2otuG1 GLN 27 HA -0.19 0.06 0.37 -0.75 4.36 3.84 2otuG1 GLN 27 HB2 -0.20 -0.01 0.05 -0.04 2.15 1.95 2otuG1 GLN 27 HB3 -0.66 0.03 -0.08 -0.04 2.02 1.27 2otuG1 GLN 27 HG2 -0.58 -0.03 -0.07 -0.04 2.40 1.68 2otuG1 GLN 27 HG3 -0.22 -0.04 0.07 -0.04 2.39 2.16 2otuG1 GLN 27 HE21 -0.02 0.06 0.00 -0.04 6.97 6.97 2otuG1 GLN 27 HE22 -0.15 -0.10 -0.04 -0.04 7.69 7.36 2otuG1 HIS 28 H -0.15 0.57 -0.40 -0.55 8.41 7.88 2otuG1 HIS 28 HA -0.23 0.18 0.90 -0.75 4.63 4.73 2otuG1 HIS 28 HB2 -0.64 0.01 0.09 -0.04 3.26 2.68 2otuG1 HIS 28 HB3 -2.26 -0.03 0.13 -0.04 3.20 1.00 2otuG1 HIS 28 HD2 -0.34 0.00 -0.08 -0.04 6.97 6.51 2otuG1 HIS 28 HE1 -0.12 0.20 -0.48 -0.04 7.75 7.30 2otuG1 SER 29 H -0.06 0.46 -0.25 -0.55 8.46 8.07 2otuG1 SER 29 HA -0.02 0.07 0.28 -0.75 4.49 4.07 2otuG1 SER 29 HB2 -0.01 -0.07 -0.07 -0.04 3.95 3.76 2otuG1 SER 29 HB3 -0.03 0.03 0.10 -0.04 3.93 3.99 2otuG1 THR 30 H 0.13 0.04 -0.55 -0.55 8.28 7.35 2otuG1 THR 30 HA 0.06 0.22 0.78 -0.75 4.39 4.70 2otuG1 THR 30 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 2otuG1 THR 30 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.14 2otuG1 TYR 31 H 0.33 0.48 -0.15 -0.55 8.29 8.40 2otuG1 TYR 31 HA -0.03 -0.04 0.42 -0.75 4.56 4.16 2otuG1 TYR 31 HB2 -0.04 0.16 0.10 -0.04 3.06 3.24 2otuG1 TYR 31 HB3 -0.08 0.07 -0.04 -0.04 2.98 2.88 2otuG1 TYR 31 HD2 -0.05 -0.07 -0.02 -0.04 7.15 6.96 2otuG1 TYR 31 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.78 2otuG1 THR 32 H -0.07 0.08 0.23 -0.55 8.28 7.97 2otuG1 THR 32 HA 0.00 0.24 0.84 -0.75 4.39 4.73 2otuG1 THR 32 HB -0.05 -0.06 0.16 -0.04 4.32 4.33 2otuG1 THR 32 HG23 0.01 0.01 -0.27 -0.04 1.22 0.94 2otuG1 ILE 33 H -0.04 0.57 0.33 -0.55 8.25 8.56 2otuG1 ILE 33 HA -0.10 0.19 1.16 -0.75 4.18 4.68 2otuG1 ILE 33 HB -0.28 0.06 0.20 -0.04 1.89 1.83 2otuG1 ILE 33 HG12 -0.16 0.09 -0.02 -0.04 1.49 1.36 2otuG1 ILE 33 HG13 -0.20 -0.11 -0.28 -0.04 1.21 0.58 2otuG1 ILE 33 HG23 -0.14 0.02 -0.24 -0.04 0.93 0.53 2otuG1 ILE 33 HD13 -0.76 0.00 -0.16 -0.04 0.88 -0.08 2otuG1 GLU 34 H -0.13 0.59 0.44 -0.55 8.60 8.96 2otuG1 GLU 34 HA -0.01 0.33 1.18 -0.75 4.29 5.03 2otuG1 GLU 34 HB2 0.14 -0.06 0.04 -0.04 2.09 2.16 2otuG1 GLU 34 HB3 -0.24 0.03 0.01 -0.04 1.99 1.74 2otuG1 GLU 34 HG2 0.13 -0.02 -0.09 -0.04 2.34 2.32 2otuG1 GLU 34 HG3 0.15 0.05 -0.05 -0.04 2.34 2.45 2otuG1 TRP 35 H 0.01 0.53 0.38 -0.55 7.97 8.34 2otuG1 TRP 35 HA 0.05 0.18 0.97 -0.75 4.62 5.07 2otuG1 TRP 35 HB2 -0.10 -0.05 0.10 -0.04 3.23 3.14 2otuG1 TRP 35 HB3 0.02 0.05 -0.08 -0.04 3.23 3.17 2otuG1 TRP 35 HD1 -0.04 0.00 -0.22 -0.04 7.22 6.92 2otuG1 TRP 35 HE1 -0.02 0.08 -0.43 -0.04 10.20 9.79 2otuG1 TRP 35 HE3 0.17 0.06 -0.25 -0.04 7.59 7.54 2otuG1 TRP 35 HZ2 -0.00 0.19 -0.31 -0.04 7.44 7.27 2otuG1 TRP 35 HZ3 0.14 0.01 -0.30 -0.04 7.13 6.94 2otuG1 TRP 35 HH2 0.05 -0.02 -0.41 -0.04 7.19 6.78 2otuG1 TYR 36 H 0.52 0.71 0.36 -0.55 8.29 9.34 2otuG1 TYR 36 HA 0.18 0.23 1.09 -0.75 4.56 5.31 2otuG1 TYR 36 HB2 0.21 -0.01 0.04 -0.04 3.06 3.27 2otuG1 TYR 36 HB3 0.13 -0.00 -0.04 -0.04 2.98 3.03 2otuG1 TYR 36 HD2 0.26 0.10 -0.33 -0.04 7.15 7.14 2otuG1 TYR 36 HE2 0.22 -0.03 -0.16 -0.04 6.85 6.84 2otuG1 GLN 37 H 0.14 0.66 0.37 -0.55 8.47 9.10 2otuG1 GLN 37 HA -0.23 0.24 1.04 -0.75 4.36 4.65 2otuG1 GLN 37 HB2 -0.00 -0.02 -0.11 -0.04 2.15 1.97 2otuG1 GLN 37 HB3 -0.06 0.01 0.06 -0.04 2.02 2.00 2otuG1 GLN 37 HG2 -0.20 -0.02 -0.41 -0.04 2.40 1.73 2otuG1 GLN 37 HG3 -0.60 0.03 -0.15 -0.04 2.39 1.62 2otuG1 GLN 37 HE21 0.12 -0.02 -0.09 -0.04 6.97 6.94 2otuG1 GLN 37 HE22 0.27 0.04 -0.13 -0.04 7.69 7.84 2otuG1 GLN 38 H -0.23 0.57 0.24 -0.55 8.47 8.50 2otuG1 GLN 38 HA -0.05 0.24 0.99 -0.75 4.36 4.78 2otuG1 GLN 38 HB2 -0.03 -0.08 -0.12 -0.04 2.15 1.87 2otuG1 GLN 38 HB3 -0.05 -0.09 0.13 -0.04 2.02 1.97 2otuG1 GLN 38 HG2 -0.04 0.16 -0.30 -0.04 2.40 2.18 2otuG1 GLN 38 HG3 -0.03 0.11 -0.20 -0.04 2.39 2.22 2otuG1 GLN 38 HE21 -0.05 -0.09 -0.03 -0.04 6.97 6.76 2otuG1 GLN 38 HE22 -0.04 0.12 0.03 -0.04 7.69 7.75 2otuG1 GLN 39 H -0.04 0.20 0.03 -0.55 8.47 8.11 2otuG1 GLN 39 HA -0.04 0.17 0.72 -0.75 4.36 4.46 2otuG1 GLN 39 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 2otuG1 GLN 39 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2otuG1 GLN 39 HG2 -0.01 0.26 -0.02 -0.04 2.40 2.59 2otuG1 GLN 39 HG3 -0.05 -0.16 -0.13 -0.04 2.39 2.01 2otuG1 GLN 39 HE21 0.03 -0.15 0.04 -0.04 6.97 6.85 2otuG1 GLN 39 HE22 0.03 0.33 0.12 -0.04 7.69 8.13 2otuG1 PRO 40 HA -0.01 -0.05 0.42 -0.51 4.44 4.29 2otuG1 PRO 40 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2otuG1 PRO 40 HB3 -0.00 -0.00 0.06 -0.04 2.02 2.03 2otuG1 PRO 40 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2otuG1 PRO 40 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 2otuG1 PRO 40 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 2otuG1 PRO 40 HD3 -0.01 0.20 0.25 -0.04 3.65 4.05 2otuG1 LEU 41 H -0.01 0.08 0.16 -0.55 8.37 8.06 2otuG1 LEU 41 HA -0.01 -0.02 0.32 -0.75 4.35 3.89 2otuG1 LEU 41 HB2 -0.00 0.16 -0.16 -0.04 1.64 1.59 2otuG1 LEU 41 HB3 -0.00 -0.02 0.22 -0.04 1.64 1.80 2otuG1 LEU 41 HG -0.00 -0.06 -0.09 -0.04 1.64 1.45 2otuG1 LEU 41 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 2otuG1 LEU 41 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 2otuG1 LYS 42 H -0.01 0.36 -0.27 -0.55 8.42 7.94 2otuG1 LYS 42 HA -0.01 0.16 0.92 -0.75 4.32 4.64 2otuG1 LYS 42 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.78 2otuG1 LYS 42 HB3 -0.00 0.03 0.04 -0.04 1.79 1.81 2otuG1 LYS 42 HG2 -0.00 -0.03 -0.08 -0.04 1.46 1.31 2otuG1 LYS 42 HG3 -0.00 0.29 -0.39 -0.04 1.46 1.31 2otuG1 LYS 42 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 2otuG1 LYS 42 HD3 -0.00 -0.07 -0.11 -0.04 1.68 1.46 2otuG1 LYS 42 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.96 2otuG1 LYS 42 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2otuG1 PRO 43 HA -0.02 0.05 0.50 -0.51 4.44 4.46 2otuG1 PRO 43 HB2 0.01 0.07 0.04 -0.04 2.28 2.35 2otuG1 PRO 43 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 2otuG1 PRO 43 HG2 0.00 0.00 0.07 -0.04 2.03 2.07 2otuG1 PRO 43 HG3 -0.01 0.01 0.03 -0.04 2.03 2.03 2otuG1 PRO 43 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2otuG1 PRO 43 HD3 -0.00 0.16 0.21 -0.04 3.65 3.97 2otuG1 PRO 44 HA 0.01 0.13 0.44 -0.51 4.44 4.51 2otuG1 PRO 44 HB2 -0.04 -0.04 -0.04 -0.04 2.28 2.12 2otuG1 PRO 44 HB3 -0.02 -0.01 -0.03 -0.04 2.02 1.91 2otuG1 PRO 44 HG2 -0.13 -0.00 0.03 -0.04 2.03 1.88 2otuG1 PRO 44 HG3 -0.08 0.06 0.03 -0.04 2.03 2.00 2otuG1 PRO 44 HD2 -0.05 0.05 0.18 -0.04 3.68 3.82 2otuG1 PRO 44 HD3 -0.05 0.14 0.21 -0.04 3.65 3.91 2otuG1 LYS 45 H 0.10 0.52 0.35 -0.55 8.42 8.84 2otuG1 LYS 45 HA 0.13 0.14 0.97 -0.75 4.32 4.80 2otuG1 LYS 45 HB2 0.03 0.10 -0.03 -0.04 1.87 1.93 2otuG1 LYS 45 HB3 0.02 -0.01 0.13 -0.04 1.79 1.89 2otuG1 LYS 45 HG2 0.02 0.11 -0.32 -0.04 1.46 1.23 2otuG1 LYS 45 HG3 0.06 -0.06 0.05 -0.04 1.46 1.47 2otuG1 LYS 45 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2otuG1 LYS 45 HD3 -0.04 -0.04 -0.09 -0.04 1.68 1.47 2otuG1 LYS 45 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2otuG1 LYS 45 HE3 -0.04 0.06 -0.08 -0.04 2.99 2.89 2otuG1 TYR 46 H 0.28 0.15 0.13 -0.55 8.29 8.29 2otuG1 TYR 46 HA -0.05 0.07 0.57 -0.75 4.56 4.40 2otuG1 TYR 46 HB2 0.15 0.01 0.07 -0.04 3.06 3.24 2otuG1 TYR 46 HB3 0.06 -0.01 0.17 -0.04 2.98 3.15 2otuG1 TYR 46 HD2 -0.15 -0.01 -0.04 -0.04 7.15 6.91 2otuG1 TYR 46 HE2 -0.03 0.04 -0.27 -0.04 6.85 6.55 2otuG1 VAL 47 H -0.29 0.69 0.48 -0.55 8.24 8.57 2otuG1 VAL 47 HA -0.30 0.16 0.79 -0.75 4.13 4.03 2otuG1 VAL 47 HB -0.03 -0.01 -0.01 -0.04 2.12 2.04 2otuG1 VAL 47 HG13 -0.28 -0.01 -0.20 -0.04 0.97 0.44 2otuG1 VAL 47 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.69 2otuG1 MET 48 H -0.39 0.26 0.32 -0.55 8.47 8.12 2otuG1 MET 48 HA -0.47 0.20 0.56 -0.75 4.52 4.06 2otuG1 MET 48 HB2 0.07 0.03 -0.16 -0.04 2.15 2.04 2otuG1 MET 48 HB3 -0.07 0.14 -0.31 -0.04 2.03 1.75 2otuG1 MET 48 HG2 0.11 -0.10 -0.21 -0.04 2.63 2.39 2otuG1 MET 48 HG3 0.20 -0.03 -0.52 -0.04 2.56 2.17 2otuG1 MET 48 HE3 -0.03 0.02 -0.38 -0.04 2.10 1.66 2otuG1 GLU 49 H 0.13 0.50 0.31 -0.55 8.60 8.99 2otuG1 GLU 49 HA 0.15 0.22 0.92 -0.75 4.29 4.83 2otuG1 GLU 49 HB2 0.25 -0.01 0.08 -0.04 2.09 2.37 2otuG1 GLU 49 HB3 0.15 -0.08 0.21 -0.04 1.99 2.23 2otuG1 GLU 49 HG2 0.07 0.02 -0.20 -0.04 2.34 2.19 2otuG1 GLU 49 HG3 0.08 0.03 -0.04 -0.04 2.34 2.37 2otuG1 LEU 50 H 0.06 0.80 0.30 -0.55 8.37 8.98 2otuG1 LEU 50 HA 0.15 0.25 1.03 -0.75 4.35 5.03 2otuG1 LEU 50 HB2 0.19 -0.04 -0.22 -0.04 1.64 1.53 2otuG1 LEU 50 HB3 0.08 -0.06 0.02 -0.04 1.64 1.64 2otuG1 LEU 50 HG 0.08 0.08 -0.28 -0.04 1.64 1.47 2otuG1 LEU 50 HD13 0.06 -0.02 -0.23 -0.04 0.93 0.69 2otuG1 LEU 50 HD23 0.25 0.03 -0.01 -0.04 0.89 1.12 2otuG1 LYS 51 H 0.10 0.63 0.16 -0.55 8.42 8.76 2otuG1 LYS 51 HA 0.03 0.16 0.74 -0.75 4.32 4.49 2otuG1 LYS 51 HB2 0.05 -0.06 0.06 -0.04 1.87 1.88 2otuG1 LYS 51 HB3 0.03 -0.07 0.14 -0.04 1.79 1.84 2otuG1 LYS 51 HG2 0.02 0.01 -0.08 -0.04 1.46 1.38 2otuG1 LYS 51 HG3 0.06 0.08 -0.12 -0.04 1.46 1.44 2otuG1 LYS 51 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2otuG1 LYS 51 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2otuG1 LYS 51 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 2otuG1 LYS 51 HE3 0.03 0.02 -0.11 -0.04 2.99 2.89 2otuG1 LYS 52 H 0.02 0.19 0.11 -0.55 8.42 8.19 2otuG1 LYS 52 HA 0.03 0.21 0.36 -0.75 4.32 4.17 2otuG1 LYS 52 HB2 0.03 0.03 0.12 -0.04 1.87 2.00 2otuG1 LYS 52 HB3 0.03 0.25 0.09 -0.04 1.79 2.12 2otuG1 LYS 52 HG2 0.02 -0.10 0.11 -0.04 1.46 1.44 2otuG1 LYS 52 HG3 0.02 -0.03 -0.16 -0.04 1.46 1.26 2otuG1 LYS 52 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2otuG1 LYS 52 HD3 0.02 0.16 0.12 -0.04 1.68 1.94 2otuG1 LYS 52 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2otuG1 LYS 52 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2otuG1 ASP 53 H 0.04 -0.00 -0.28 -0.55 8.40 7.61 2otuG1 ASP 53 HA 0.04 0.20 0.65 -0.75 4.63 4.77 2otuG1 ASP 53 HB2 0.03 0.04 0.15 -0.04 2.71 2.90 2otuG1 ASP 53 HB3 0.03 0.01 0.06 -0.04 2.70 2.75 2otuG1 GLY 54 H 0.07 0.51 -0.49 -0.55 8.43 7.97 2otuG1 GLY 54 HA2 0.10 0.01 0.18 -0.51 4.01 3.79 2otuG1 GLY 54 HA3 0.10 0.12 0.62 -0.51 4.01 4.34 2otuG1 SER 55 H 0.09 -0.07 -0.43 -0.55 8.46 7.50 2otuG1 SER 55 HA 0.11 0.11 0.44 -0.75 4.49 4.41 2otuG1 SER 55 HB2 0.02 0.04 0.06 -0.04 3.95 4.03 2otuG1 SER 55 HB3 0.04 0.03 0.04 -0.04 3.93 4.00 2otuG1 HIS 56 H -0.15 0.25 0.27 -0.55 8.41 8.23 2otuG1 HIS 56 HA 0.05 0.14 0.66 -0.75 4.63 4.72 2otuG1 HIS 56 HB2 0.06 0.00 0.03 -0.04 3.26 3.31 2otuG1 HIS 56 HB3 0.07 0.05 -0.12 -0.04 3.20 3.16 2otuG1 HIS 56 HD2 0.02 0.01 -0.18 -0.04 6.97 6.77 2otuG1 HIS 56 HE1 0.03 0.05 0.11 -0.04 7.75 7.89 2otuG1 SER 57 H 0.13 0.37 0.30 -0.55 8.46 8.71 2otuG1 SER 57 HA -0.02 0.14 0.90 -0.75 4.49 4.75 2otuG1 SER 57 HB2 0.05 0.08 0.06 -0.04 3.95 4.10 2otuG1 SER 57 HB3 0.02 0.00 -0.02 -0.04 3.93 3.89 2otuG1 THR 58 H 0.01 0.13 0.16 -0.55 8.28 8.04 2otuG1 THR 58 HA -0.11 0.15 0.95 -0.75 4.39 4.63 2otuG1 THR 58 HB -0.07 0.11 0.17 -0.04 4.32 4.49 2otuG1 THR 58 HG23 0.08 -0.00 -0.06 -0.04 1.22 1.20 2otuG1 GLY 59 H -0.28 0.57 0.17 -0.55 8.43 8.35 2otuG1 GLY 59 HA2 0.14 0.03 0.51 -0.51 4.01 4.17 2otuG1 GLY 59 HA3 -0.01 0.14 0.30 -0.51 4.01 3.94 2otuG1 ASP 60 H 0.08 0.07 0.16 -0.55 8.40 8.16 2otuG1 ASP 60 HA 0.02 0.06 0.49 -0.75 4.63 4.45 2otuG1 ASP 60 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 2otuG1 ASP 60 HB3 0.02 0.01 0.05 -0.04 2.70 2.73 2otuG1 GLY 61 H 0.01 0.12 0.15 -0.55 8.43 8.16 2otuG1 GLY 61 HA2 0.01 -0.03 0.31 -0.51 4.01 3.78 2otuG1 GLY 61 HA3 0.00 0.10 0.44 -0.51 4.01 4.04 2otuG1 ILE 62 H -0.03 0.27 -0.46 -0.55 8.25 7.48 2otuG1 ILE 62 HA -0.12 0.12 0.56 -0.75 4.18 3.99 2otuG1 ILE 62 HB -0.07 0.02 0.09 -0.04 1.89 1.89 2otuG1 ILE 62 HG12 -0.10 0.06 -0.31 -0.04 1.49 1.10 2otuG1 ILE 62 HG13 -0.21 0.01 0.17 -0.04 1.21 1.14 2otuG1 ILE 62 HG23 -0.27 0.03 -0.09 -0.04 0.93 0.56 2otuG1 ILE 62 HD13 -0.24 0.01 -0.11 -0.04 0.88 0.49 2otuG1 PRO 63 HA 0.08 0.02 0.44 -0.51 4.44 4.47 2otuG1 PRO 63 HB2 0.31 -0.03 0.04 -0.04 2.28 2.56 2otuG1 PRO 63 HB3 0.10 -0.01 0.10 -0.04 2.02 2.18 2otuG1 PRO 63 HG2 0.22 0.02 0.06 -0.04 2.03 2.28 2otuG1 PRO 63 HG3 0.10 0.06 0.06 -0.04 2.03 2.21 2otuG1 PRO 63 HD2 0.15 0.05 0.19 -0.04 3.68 4.03 2otuG1 PRO 63 HD3 0.03 0.45 0.40 -0.04 3.65 4.49 2otuG1 ASP 64 H 0.05 0.12 0.18 -0.55 8.40 8.21 2otuG1 ASP 64 HA 0.06 0.21 0.47 -0.75 4.63 4.62 2otuG1 ASP 64 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 2otuG1 ASP 64 HB3 0.03 0.03 0.14 -0.04 2.70 2.85 2otuG1 ARG 65 H 0.03 0.00 -0.48 -0.55 8.46 7.46 2otuG1 ARG 65 HA -0.07 0.10 0.47 -0.75 4.34 4.08 2otuG1 ARG 65 HB2 -0.20 0.02 0.15 -0.04 1.90 1.82 2otuG1 ARG 65 HB3 -0.09 -0.04 0.00 -0.04 1.80 1.64 2otuG1 ARG 65 HG2 -0.02 -0.16 -0.07 -0.04 1.67 1.39 2otuG1 ARG 65 HG3 -0.33 0.01 -0.14 -0.04 1.67 1.17 2otuG1 ARG 65 HD2 -0.12 0.32 0.01 -0.04 3.22 3.39 2otuG1 ARG 65 HD3 -0.05 -0.09 -0.01 -0.04 3.22 3.04 2otuG1 PHE 66 H 0.14 0.38 -0.56 -0.55 8.34 7.75 2otuG1 PHE 66 HA -0.14 0.24 0.87 -0.75 4.62 4.84 2otuG1 PHE 66 HB2 -0.05 0.33 0.09 -0.04 3.15 3.48 2otuG1 PHE 66 HB3 -0.10 -0.06 -0.10 -0.04 3.06 2.76 2otuG1 PHE 66 HD2 -0.14 0.00 -0.06 -0.04 7.28 7.04 2otuG1 PHE 66 HE2 -0.15 -0.02 -0.09 -0.04 7.38 7.07 2otuG1 PHE 66 HZ 0.07 0.02 -0.08 -0.04 7.32 7.28 2otuG1 SER 67 H -0.07 0.58 0.31 -0.55 8.46 8.73 2otuG1 SER 67 HA 0.04 0.12 0.68 -0.75 4.49 4.57 2otuG1 SER 67 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 2otuG1 SER 67 HB3 0.03 0.11 -0.23 -0.04 3.93 3.79 2otuG1 GLY 68 H -0.82 0.21 0.17 -0.55 8.43 7.45 2otuG1 GLY 68 HA2 -0.13 0.29 1.05 -0.51 4.01 4.70 2otuG1 GLY 68 HA3 -0.29 0.00 0.31 -0.51 4.01 3.51 2otuG1 SER 69 H 0.10 0.44 0.33 -0.55 8.46 8.79 2otuG1 SER 69 HA 0.07 0.16 0.62 -0.75 4.49 4.59 2otuG1 SER 69 HB2 0.10 0.01 0.08 -0.04 3.95 4.10 2otuG1 SER 69 HB3 0.04 0.10 -0.15 -0.04 3.93 3.88 2otuG1 SER 70 H 0.13 0.25 0.17 -0.55 8.46 8.47 2otuG1 SER 70 HA 0.06 0.16 0.87 -0.75 4.49 4.84 2otuG1 SER 70 HB2 0.06 0.06 -0.08 -0.04 3.95 3.95 2otuG1 SER 70 HB3 0.02 0.16 0.10 -0.04 3.93 4.18 2otuG1 SER 71 H 0.01 0.67 0.05 -0.55 8.46 8.64 2otuG1 SER 71 HA 0.09 0.08 0.63 -0.75 4.49 4.53 2otuG1 SER 71 HB2 0.25 0.09 -0.15 -0.04 3.95 4.11 2otuG1 SER 71 HB3 0.30 -0.06 0.03 -0.04 3.93 4.15 2otuG1 GLY 72 H 0.04 0.17 0.12 -0.55 8.43 8.22 2otuG1 GLY 72 HA2 0.02 0.05 0.38 -0.51 4.01 3.94 2otuG1 GLY 72 HA3 0.02 -0.03 0.55 -0.51 4.01 4.04 2otuG1 ALA 73 H -0.01 0.07 0.28 -0.55 8.40 8.19 2otuG1 ALA 73 HA -0.02 0.30 0.68 -0.75 4.34 4.54 2otuG1 ALA 73 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 2otuG1 ASP 74 H -0.05 0.46 -0.11 -0.55 8.40 8.14 2otuG1 ASP 74 HA -0.17 0.12 0.76 -0.75 4.63 4.58 2otuG1 ASP 74 HB2 -0.17 0.10 0.12 -0.04 2.71 2.72 2otuG1 ASP 74 HB3 -0.71 -0.02 -0.08 -0.04 2.70 1.85 2otuG1 ARG 75 H -0.25 0.46 0.34 -0.55 8.46 8.46 2otuG1 ARG 75 HA -0.10 0.20 0.92 -0.75 4.34 4.61 2otuG1 ARG 75 HB2 -0.12 -0.03 0.17 -0.04 1.90 1.87 2otuG1 ARG 75 HB3 0.02 -0.02 -0.00 -0.04 1.80 1.76 2otuG1 ARG 75 HG2 -0.10 0.03 -0.41 -0.04 1.67 1.15 2otuG1 ARG 75 HG3 -0.12 -0.07 -0.11 -0.04 1.67 1.33 2otuG1 ARG 75 HD2 -0.01 -0.05 -0.13 -0.04 3.22 2.99 2otuG1 ARG 75 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.17 2otuG1 TYR 76 H 0.16 0.73 0.33 -0.55 8.29 8.96 2otuG1 TYR 76 HA 0.24 0.34 1.26 -0.75 4.56 5.66 2otuG1 TYR 76 HB2 0.01 -0.07 -0.07 -0.04 3.06 2.89 2otuG1 TYR 76 HB3 -0.01 0.02 -0.06 -0.04 2.98 2.89 2otuG1 TYR 76 HD2 0.05 0.06 -0.35 -0.04 7.15 6.86 2otuG1 TYR 76 HE2 0.04 -0.00 -0.26 -0.04 6.85 6.59 2otuG1 LEU 77 H -0.12 0.53 0.24 -0.55 8.37 8.47 2otuG1 LEU 77 HA -0.42 0.26 0.93 -0.75 4.35 4.36 2otuG1 LEU 77 HB2 -2.59 -0.01 -0.12 -0.04 1.64 -1.12 2otuG1 LEU 77 HB3 -1.21 -0.10 0.11 -0.04 1.64 0.39 2otuG1 LEU 77 HG -0.54 0.01 -0.33 -0.04 1.64 0.74 2otuG1 LEU 77 HD13 -0.38 0.04 -0.11 -0.04 0.93 0.44 2otuG1 LEU 77 HD23 -0.80 -0.02 -0.13 -0.04 0.89 -0.10 2otuG1 SER 78 H -0.20 0.84 0.29 -0.55 8.46 8.84 2otuG1 SER 78 HA -0.24 0.24 1.09 -0.75 4.49 4.82 2otuG1 SER 78 HB2 -0.14 0.01 0.05 -0.04 3.95 3.83 2otuG1 SER 78 HB3 -0.16 0.01 -0.04 -0.04 3.93 3.69 2otuG1 ILE 79 H -0.34 0.60 0.31 -0.55 8.25 8.27 2otuG1 ILE 79 HA -0.61 0.35 1.02 -0.75 4.18 4.19 2otuG1 ILE 79 HB -0.50 -0.13 0.09 -0.04 1.89 1.31 2otuG1 ILE 79 HG12 -0.74 0.07 -0.23 -0.04 1.49 0.55 2otuG1 ILE 79 HG13 -0.51 -0.04 -0.37 -0.04 1.21 0.25 2otuG1 ILE 79 HG23 -0.77 0.02 -0.17 -0.04 0.93 -0.03 2otuG1 ILE 79 HD13 -0.58 -0.01 -0.12 -0.04 0.88 0.12 2otuG1 SER 80 H -0.32 0.61 0.22 -0.55 8.46 8.41 2otuG1 SER 80 HA -0.18 0.09 0.97 -0.75 4.49 4.62 2otuG1 SER 80 HB2 -0.10 -0.04 0.05 -0.04 3.95 3.81 2otuG1 SER 80 HB3 -0.13 0.00 -0.02 -0.04 3.93 3.74 2otuG1 ASN 81 H -0.10 0.14 0.02 -0.55 8.53 8.04 2otuG1 ASN 81 HA -0.06 0.23 0.28 -0.75 4.76 4.45 2otuG1 ASN 81 HB2 -0.06 -0.04 -0.05 -0.04 2.88 2.69 2otuG1 ASN 81 HB3 -0.08 0.08 -0.06 -0.04 2.79 2.69 2otuG1 ASN 81 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.96 2otuG1 ASN 81 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.65 2otuG1 ILE 82 H -0.12 0.84 -0.20 -0.55 8.25 8.22 2otuG1 ILE 82 HA -0.17 0.01 0.17 -0.75 4.18 3.44 2otuG1 ILE 82 HB -0.06 -0.05 -0.05 -0.04 1.89 1.69 2otuG1 ILE 82 HG12 -0.31 -0.02 -0.19 -0.04 1.49 0.93 2otuG1 ILE 82 HG13 -0.22 0.27 -0.18 -0.04 1.21 1.04 2otuG1 ILE 82 HG23 -0.05 -0.02 -0.36 -0.04 0.93 0.45 2otuG1 ILE 82 HD13 -0.43 -0.04 -0.33 -0.04 0.88 0.04 2otuG1 GLN 83 H -0.06 0.11 0.16 -0.55 8.47 8.13 2otuG1 GLN 83 HA -0.01 0.20 0.88 -0.75 4.36 4.68 2otuG1 GLN 83 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 2otuG1 GLN 83 HB3 0.01 -0.04 0.15 -0.04 2.02 2.10 2otuG1 GLN 83 HG2 -0.04 0.27 0.01 -0.04 2.40 2.60 2otuG1 GLN 83 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.34 2otuG1 GLN 83 HE21 -0.02 -0.09 -0.03 -0.04 6.97 6.79 2otuG1 GLN 83 HE22 -0.04 0.43 -0.17 -0.04 7.69 7.87 2otuG1 PRO 84 HA 0.03 0.12 0.46 -0.51 4.44 4.55 2otuG1 PRO 84 HB2 0.02 0.02 0.07 -0.04 2.28 2.36 2otuG1 PRO 84 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 2otuG1 PRO 84 HG2 0.01 0.06 0.11 -0.04 2.03 2.16 2otuG1 PRO 84 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 2otuG1 PRO 84 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 2otuG1 PRO 84 HD3 0.01 0.17 0.27 -0.04 3.65 4.05 2otuG1 GLU 85 H 0.04 0.10 -0.18 -0.55 8.60 8.00 2otuG1 GLU 85 HA 0.04 0.14 0.44 -0.75 4.29 4.16 2otuG1 GLU 85 HB2 0.05 0.07 0.09 -0.04 2.09 2.25 2otuG1 GLU 85 HB3 0.04 -0.01 0.08 -0.04 1.99 2.05 2otuG1 GLU 85 HG2 0.07 0.00 -0.18 -0.04 2.34 2.19 2otuG1 GLU 85 HG3 0.07 0.05 -0.06 -0.04 2.34 2.36 2otuG1 ASP 86 H 0.07 0.31 -0.61 -0.55 8.40 7.62 2otuG1 ASP 86 HA 0.24 0.13 0.48 -0.75 4.63 4.73 2otuG1 ASP 86 HB2 0.03 0.11 -0.05 -0.04 2.71 2.76 2otuG1 ASP 86 HB3 0.13 -0.02 0.00 -0.04 2.70 2.77 2otuG1 GLU 87 H 0.08 0.30 -0.31 -0.55 8.60 8.11 2otuG1 GLU 87 HA 0.12 0.13 0.45 -0.75 4.29 4.24 2otuG1 GLU 87 HB2 0.07 -0.12 0.18 -0.04 2.09 2.17 2otuG1 GLU 87 HB3 0.05 0.06 0.20 -0.04 1.99 2.26 2otuG1 GLU 87 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.20 2otuG1 GLU 87 HG3 0.08 0.26 0.26 -0.04 2.34 2.89 2otuG1 ALA 88 H 0.12 0.40 0.44 -0.55 8.40 8.82 2otuG1 ALA 88 HA -0.03 0.02 0.41 -0.75 4.34 3.99 2otuG1 ALA 88 HB3 -0.24 0.08 -0.25 -0.04 1.41 0.96 2otuG1 ILE 89 H -0.13 0.55 0.29 -0.55 8.25 8.41 2otuG1 ILE 89 HA 0.05 0.15 0.86 -0.75 4.18 4.49 2otuG1 ILE 89 HB -0.03 0.00 0.12 -0.04 1.89 1.94 2otuG1 ILE 89 HG12 0.03 -0.04 -0.08 -0.04 1.49 1.36 2otuG1 ILE 89 HG13 -0.01 0.02 -0.00 -0.04 1.21 1.18 2otuG1 ILE 89 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.70 2otuG1 ILE 89 HD13 0.00 0.01 -0.04 -0.04 0.88 0.80 2otuG1 TYR 90 H 0.26 0.70 0.35 -0.55 8.29 9.04 2otuG1 TYR 90 HA 0.20 0.33 1.06 -0.75 4.56 5.40 2otuG1 TYR 90 HB2 0.12 -0.00 0.19 -0.04 3.06 3.32 2otuG1 TYR 90 HB3 0.17 -0.03 -0.00 -0.04 2.98 3.08 2otuG1 TYR 90 HD2 0.04 0.04 -0.06 -0.04 7.15 7.13 2otuG1 TYR 90 HE2 0.01 0.05 -0.07 -0.04 6.85 6.81 2otuG1 ILE 91 H 0.40 0.68 0.27 -0.55 8.25 9.05 2otuG1 ILE 91 HA 0.30 0.03 0.98 -0.75 4.18 4.74 2otuG1 ILE 91 HB 0.26 -0.02 -0.01 -0.04 1.89 2.08 2otuG1 ILE 91 HG12 0.10 0.02 -0.28 -0.04 1.49 1.30 2otuG1 ILE 91 HG13 0.14 -0.11 -0.62 -0.04 1.21 0.57 2otuG1 ILE 91 HG23 0.20 0.04 -0.09 -0.04 0.93 1.03 2otuG1 ILE 91 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 2otuG1 CYS 92 H 0.08 0.04 0.19 -0.55 8.50 8.26 2otuG1 CYS 92 HA -0.21 0.35 1.11 -0.75 4.58 5.07 2otuG1 CYS 92 HB2 -0.69 0.10 0.07 -0.04 2.97 2.41 2otuG1 CYS 92 HB3 -1.73 0.01 0.01 -0.04 2.97 1.22 2otuG1 GLY 93 H -0.09 0.59 0.44 -0.55 8.43 8.83 2otuG1 GLY 93 HA2 -0.23 0.29 0.98 -0.51 4.01 4.54 2otuG1 GLY 93 HA3 0.05 -0.01 0.30 -0.51 4.01 3.84 2otuG1 VAL 94 H -0.95 0.59 0.30 -0.55 8.24 7.63 2otuG1 VAL 94 HA -0.32 0.13 0.83 -0.75 4.13 4.01 2otuG1 VAL 94 HB -0.23 0.03 -0.22 -0.04 2.12 1.67 2otuG1 VAL 94 HG13 -0.32 -0.01 -0.10 -0.04 0.97 0.50 2otuG1 VAL 94 HG23 -0.02 0.08 -0.07 -0.04 0.95 0.90 2otuG1 GLY 95 H -0.24 0.22 0.21 -0.55 8.43 8.08 2otuG1 GLY 95 HA2 -0.32 0.28 1.12 -0.51 4.01 4.58 2otuG1 GLY 95 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.81 2otuG1 ASP 96 H -0.11 0.55 0.24 -0.55 8.40 8.54 2otuG1 ASP 96 HA -0.14 0.09 0.70 -0.75 4.63 4.53 2otuG1 ASP 96 HB2 0.04 0.04 -0.24 -0.04 2.71 2.51 2otuG1 ASP 96 HB3 -0.01 -0.03 0.22 -0.04 2.70 2.83 2otuG1 THR 97 H -0.28 0.20 0.04 -0.55 8.28 7.69 2otuG1 THR 97 HA -1.36 0.10 0.56 -0.75 4.39 2.94 2otuG1 THR 97 HB -0.63 0.03 0.13 -0.04 4.32 3.81 2otuG1 THR 97 HG23 -0.57 0.01 -0.01 -0.04 1.22 0.60 2otuG1 ILE 98 H -0.08 0.52 -0.19 -0.55 8.25 7.96 2otuG1 ILE 98 HA 0.03 0.02 0.45 -0.75 4.18 3.93 2otuG1 ILE 98 HB 0.09 0.34 0.11 -0.04 1.89 2.39 2otuG1 ILE 98 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.42 2otuG1 ILE 98 HG13 -0.00 -0.07 -0.12 -0.04 1.21 0.98 2otuG1 ILE 98 HG23 0.06 -0.06 -0.07 -0.04 0.93 0.82 2otuG1 ILE 98 HD13 0.06 0.02 0.01 -0.04 0.88 0.93 2otuG1 LYS 99 H 0.10 0.16 0.18 -0.55 8.42 8.30 2otuG1 LYS 99 HA 0.22 0.08 0.25 -0.75 4.32 4.12 2otuG1 LYS 99 HB2 0.08 0.03 0.15 -0.04 1.87 2.09 2otuG1 LYS 99 HB3 0.06 -0.04 0.08 -0.04 1.79 1.84 2otuG1 LYS 99 HG2 0.04 0.03 -0.12 -0.04 1.46 1.36 2otuG1 LYS 99 HG3 0.06 0.01 0.04 -0.04 1.46 1.53 2otuG1 LYS 99 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 2otuG1 LYS 99 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2otuG1 LYS 99 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2otuG1 LYS 99 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 2otuG1 GLU 100 H 0.07 0.02 -0.23 -0.55 8.60 7.91 2otuG1 GLU 100 HA 0.03 0.05 0.38 -0.75 4.29 4.00 2otuG1 GLU 100 HB2 0.03 0.02 0.05 -0.04 2.09 2.14 2otuG1 GLU 100 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 2otuG1 GLU 100 HG2 0.05 -0.10 -0.04 -0.04 2.34 2.21 2otuG1 GLU 100 HG3 0.06 0.16 -0.24 -0.04 2.34 2.28 2otuG1 GLN 101 H 0.13 0.26 -0.44 -0.55 8.47 7.87 2otuG1 GLN 101 HA 0.06 -0.00 0.41 -0.75 4.36 4.07 2otuG1 GLN 101 HB2 0.04 0.16 0.10 -0.04 2.15 2.40 2otuG1 GLN 101 HB3 0.06 -0.12 -0.11 -0.04 2.02 1.81 2otuG1 GLN 101 HG2 0.04 -0.08 -0.03 -0.04 2.40 2.29 2otuG1 GLN 101 HG3 0.08 0.18 -0.31 -0.04 2.39 2.29 2otuG1 GLN 101 HE21 0.03 -0.10 0.04 -0.04 6.97 6.90 2otuG1 GLN 101 HE22 0.08 0.46 0.05 -0.04 7.69 8.25 2otuG1 PHE 102 H 0.19 0.07 0.10 -0.55 8.34 8.15 2otuG1 PHE 102 HA 0.02 0.06 0.62 -0.75 4.62 4.56 2otuG1 PHE 102 HB2 0.02 -0.02 0.07 -0.04 3.15 3.19 2otuG1 PHE 102 HB3 0.03 -0.01 -0.05 -0.04 3.06 2.99 2otuG1 PHE 102 HD2 0.01 0.11 -0.18 -0.04 7.28 7.19 2otuG1 PHE 102 HE2 0.00 0.02 -0.22 -0.04 7.38 7.14 2otuG1 PHE 102 HZ 0.00 0.00 -0.05 -0.04 7.32 7.23 2otuG1 VAL 103 H 0.03 0.40 0.35 -0.55 8.24 8.47 2otuG1 VAL 103 HA 0.08 0.16 0.84 -0.75 4.13 4.45 2otuG1 VAL 103 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 2otuG1 VAL 103 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 2otuG1 VAL 103 HG23 0.04 0.05 -0.18 -0.04 0.95 0.82 2otuG1 TYR 104 H 0.08 0.32 0.14 -0.55 8.29 8.28 2otuG1 TYR 104 HA -0.12 0.27 0.84 -0.75 4.56 4.79 2otuG1 TYR 104 HB2 -0.06 -0.04 -0.11 -0.04 3.06 2.81 2otuG1 TYR 104 HB3 -0.07 -0.00 0.04 -0.04 2.98 2.90 2otuG1 TYR 104 HD2 -0.40 -0.04 -0.25 -0.04 7.15 6.41 2otuG1 TYR 104 HE2 -0.91 -0.00 -0.16 -0.04 6.85 5.74 2otuG1 VAL 105 H -0.60 0.63 0.30 -0.55 8.24 8.01 2otuG1 VAL 105 HA -0.02 0.18 1.01 -0.75 4.13 4.54 2otuG1 VAL 105 HB -0.25 -0.03 -0.00 -0.04 2.12 1.80 2otuG1 VAL 105 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.70 2otuG1 VAL 105 HG23 -0.10 0.06 -0.09 -0.04 0.95 0.78 2otuG1 PHE 106 H 0.17 0.22 0.22 -0.55 8.34 8.40 2otuG1 PHE 106 HA 0.03 0.22 1.10 -0.75 4.62 5.22 2otuG1 PHE 106 HB2 0.04 -0.04 0.10 -0.04 3.15 3.21 2otuG1 PHE 106 HB3 0.04 0.14 0.06 -0.04 3.06 3.25 2otuG1 PHE 106 HD2 0.08 0.05 -0.13 -0.04 7.28 7.24 2otuG1 PHE 106 HE2 -0.36 -0.01 -0.15 -0.04 7.38 6.83 2otuG1 PHE 106 HZ -0.41 -0.01 -0.12 -0.04 7.32 6.74 2otuG1 GLY 107 H 0.16 0.55 0.28 -0.55 8.43 8.87 2otuG1 GLY 107 HA2 0.04 0.26 0.63 -0.51 4.01 4.42 2otuG1 GLY 107 HA3 0.05 -0.10 0.34 -0.51 4.01 3.79 2otuG1 GLY 108 H 0.06 0.11 0.21 -0.55 8.43 8.27 2otuG1 GLY 108 HA2 0.06 0.12 0.50 -0.51 4.01 4.18 2otuG1 GLY 108 HA3 0.06 0.02 0.40 -0.51 4.01 3.97 2otuG1 GLY 109 H 0.12 -0.13 -0.31 -0.55 8.43 7.57 2otuG1 GLY 109 HA2 0.18 0.11 0.35 -0.51 4.01 4.13 2otuG1 GLY 109 HA3 0.10 0.14 0.48 -0.51 4.01 4.22 2otuG1 THR 110 H 0.23 0.53 0.25 -0.55 8.28 8.74 2otuG1 THR 110 HA 0.14 0.17 0.88 -0.75 4.39 4.82 2otuG1 THR 110 HB 0.26 -0.05 0.18 -0.04 4.32 4.67 2otuG1 THR 110 HG23 0.16 -0.01 -0.31 -0.04 1.22 1.02 2otuG1 LYS 111 H 0.12 0.14 0.15 -0.55 8.42 8.27 2otuG1 LYS 111 HA 0.13 0.20 0.88 -0.75 4.32 4.77 2otuG1 LYS 111 HB2 0.07 0.01 0.04 -0.04 1.87 1.95 2otuG1 LYS 111 HB3 0.08 -0.06 0.15 -0.04 1.79 1.92 2otuG1 LYS 111 HG2 0.08 0.00 -0.38 -0.04 1.46 1.12 2otuG1 LYS 111 HG3 0.06 0.05 -0.15 -0.04 1.46 1.38 2otuG1 LYS 111 HD2 0.04 0.01 -0.08 -0.04 1.69 1.62 2otuG1 LYS 111 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 2otuG1 LYS 111 HE2 0.05 -0.04 -0.14 -0.04 2.99 2.83 2otuG1 LYS 111 HE3 0.04 0.02 -0.12 -0.04 2.99 2.89 2otuG1 VAL 112 H 0.21 0.83 0.44 -0.55 8.24 9.17 2otuG1 VAL 112 HA 0.27 0.23 0.97 -0.75 4.13 4.84 2otuG1 VAL 112 HB 0.34 0.07 0.23 -0.04 2.12 2.72 2otuG1 VAL 112 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.71 2otuG1 VAL 112 HG23 0.11 0.00 -0.09 -0.04 0.95 0.94 2otuG1 THR 113 H 0.20 0.60 0.35 -0.55 8.28 8.89 2otuG1 THR 113 HA 0.10 0.14 0.87 -0.75 4.39 4.74 2otuG1 THR 113 HB 0.07 -0.05 0.09 -0.04 4.32 4.39 2otuG1 THR 113 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 2otuG1 VAL 114 H 0.08 0.22 0.07 -0.55 8.24 8.06 2otuG1 VAL 114 HA 0.12 0.37 0.76 -0.75 4.13 4.62 2otuG1 VAL 114 HB 0.05 0.02 0.06 -0.04 2.12 2.21 2otuG1 VAL 114 HG13 0.04 -0.01 -0.29 -0.04 0.97 0.68 2otuG1 VAL 114 HG23 0.07 0.05 -0.30 -0.04 0.95 0.72