============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 15.217 48.449 9.348 -99.200 -91.000 PHE 12 1.000 19.988 43.222 4.605 -99.200 -91.000 TYR 19 0.840 37.886 45.205 8.108 -99.200 -91.000 HIS 32 0.900 31.810 45.796 21.737 -99.200 -91.000 TYR 33 0.840 24.470 42.747 22.388 -99.200 -91.000 PHE 43 1.000 16.428 44.405 23.596 -99.200 -91.000 TYR 47 0.840 29.086 49.416 22.560 -99.200 -91.000 PHE 55 1.000 27.164 35.515 18.780 -99.200 -91.000 TRP 66 1.040 21.263 39.062 17.604 -99.200 -91.000 TRP6 66 1.020 23.346 39.488 18.639 -99.200 -91.000 TYR 95 0.840 14.547 37.176 23.513 -99.200 -91.000 PHE 117 1.000 19.107 42.642 19.260 -99.200 -91.000 TYR 121 0.840 31.439 38.905 11.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u79A1 CYS 5 HA -0.17 -0.07 0.16 -0.75 4.58 3.74 1u79A1 CYS 5 HB2 -0.19 -0.01 -0.04 -0.04 2.97 2.68 1u79A1 CYS 5 HB3 -0.22 -0.02 0.01 -0.04 2.97 2.70 1u79A1 GLU 6 H -0.16 0.10 0.05 -0.55 8.60 8.04 1u79A1 GLU 6 HA -0.13 0.06 0.61 -0.75 4.29 4.08 1u79A1 GLU 6 HB2 -0.07 -0.01 0.09 -0.04 2.09 2.05 1u79A1 GLU 6 HB3 -0.09 -0.04 0.17 -0.04 1.99 1.98 1u79A1 GLU 6 HG2 -0.04 -0.06 -0.02 -0.04 2.34 2.18 1u79A1 GLU 6 HG3 -0.06 0.13 -0.34 -0.04 2.34 2.04 1u79A1 PHE 7 H -0.01 0.11 0.13 -0.55 8.34 8.02 1u79A1 PHE 7 HA -0.16 0.19 0.35 -0.75 4.62 4.25 1u79A1 PHE 7 HB2 -0.03 -0.05 0.02 -0.04 3.15 3.05 1u79A1 PHE 7 HB3 -0.05 0.00 -0.15 -0.04 3.06 2.82 1u79A1 PHE 7 HD2 -0.02 -0.03 -0.20 -0.04 7.28 6.99 1u79A1 PHE 7 HE2 0.03 -0.01 -0.24 -0.04 7.38 7.12 1u79A1 PHE 7 HZ 0.04 -0.03 -0.17 -0.04 7.32 7.12 1u79A1 SER 8 H -0.18 0.65 0.42 -0.55 8.46 8.80 1u79A1 SER 8 HA -0.04 0.09 0.77 -0.75 4.49 4.55 1u79A1 SER 8 HB2 -0.29 0.00 0.13 -0.04 3.95 3.75 1u79A1 SER 8 HB3 -0.78 0.02 0.27 -0.04 3.93 3.39 1u79A1 VAL 9 H 0.04 0.18 0.08 -0.55 8.24 7.99 1u79A1 VAL 9 HA 0.06 0.13 0.81 -0.75 4.13 4.38 1u79A1 VAL 9 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1u79A1 VAL 9 HG13 0.01 0.07 -0.14 -0.04 0.97 0.87 1u79A1 VAL 9 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 1u79A1 SER 10 H 0.09 0.53 0.13 -0.55 8.46 8.66 1u79A1 SER 10 HA 0.07 0.13 0.55 -0.75 4.49 4.49 1u79A1 SER 10 HB2 0.05 0.24 0.17 -0.04 3.95 4.37 1u79A1 SER 10 HB3 0.10 0.13 -0.01 -0.04 3.93 4.11 1u79A1 PRO 11 HA 0.02 0.10 0.37 -0.51 4.44 4.42 1u79A1 PRO 11 HB2 0.01 -0.02 0.02 -0.04 2.28 2.26 1u79A1 PRO 11 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1u79A1 PRO 11 HG2 0.02 -0.02 0.00 -0.04 2.03 1.99 1u79A1 PRO 11 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1u79A1 PRO 11 HD2 0.03 0.33 0.11 -0.04 3.68 4.10 1u79A1 PRO 11 HD3 0.04 0.14 0.16 -0.04 3.65 3.95 1u79A1 SER 12 H 0.02 0.11 -0.35 -0.55 8.46 7.69 1u79A1 SER 12 HA 0.01 0.18 0.60 -0.75 4.49 4.52 1u79A1 SER 12 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 1u79A1 SER 12 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1u79A1 GLY 13 H 0.02 0.56 -0.34 -0.55 8.43 8.11 1u79A1 GLY 13 HA2 -0.00 0.06 0.25 -0.51 4.01 3.81 1u79A1 GLY 13 HA3 -0.00 0.12 0.75 -0.51 4.01 4.36 1u79A1 LEU 14 H 0.01 -0.03 -0.41 -0.55 8.37 7.40 1u79A1 LEU 14 HA 0.01 0.19 0.61 -0.75 4.35 4.41 1u79A1 LEU 14 HB2 0.02 -0.07 0.04 -0.04 1.64 1.59 1u79A1 LEU 14 HB3 0.03 -0.06 0.05 -0.04 1.64 1.61 1u79A1 LEU 14 HG 0.05 0.10 -0.22 -0.04 1.64 1.53 1u79A1 LEU 14 HD13 0.04 0.05 0.01 -0.04 0.93 1.00 1u79A1 LEU 14 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.69 1u79A1 ALA 15 H -0.03 0.57 0.49 -0.55 8.40 8.87 1u79A1 ALA 15 HA 0.15 0.28 1.20 -0.75 4.34 5.22 1u79A1 ALA 15 HB3 -0.16 -0.04 0.00 -0.04 1.41 1.18 1u79A1 PHE 16 H 0.16 0.53 0.44 -0.55 8.34 8.92 1u79A1 PHE 16 HA 0.29 0.28 0.95 -0.75 4.62 5.40 1u79A1 PHE 16 HB2 0.08 0.03 0.13 -0.04 3.15 3.34 1u79A1 PHE 16 HB3 0.06 -0.01 -0.22 -0.04 3.06 2.85 1u79A1 PHE 16 HD2 0.04 -0.03 -0.10 -0.04 7.28 7.16 1u79A1 PHE 16 HE2 0.03 0.05 0.01 -0.04 7.38 7.43 1u79A1 PHE 16 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1u79A1 CYS 17 H 0.21 0.50 0.31 -0.55 8.50 8.97 1u79A1 CYS 17 HA -0.35 0.13 0.60 -0.75 4.58 4.20 1u79A1 CYS 17 HB2 -0.20 0.03 -0.08 -0.04 2.97 2.68 1u79A1 CYS 17 HB3 -0.34 0.14 -0.33 -0.04 2.97 2.40 1u79A1 ASP 18 H 0.03 0.21 0.08 -0.55 8.40 8.17 1u79A1 ASP 18 HA 0.12 0.12 0.93 -0.75 4.63 5.05 1u79A1 ASP 18 HB2 0.13 0.01 0.16 -0.04 2.71 2.96 1u79A1 ASP 18 HB3 0.09 -0.02 -0.08 -0.04 2.70 2.65 1u79A1 LYS 19 H 0.04 0.25 0.26 -0.55 8.42 8.42 1u79A1 LYS 19 HA -0.01 0.03 0.40 -0.75 4.32 4.00 1u79A1 LYS 19 HB2 0.03 0.03 0.04 -0.04 1.87 1.93 1u79A1 LYS 19 HB3 0.01 -0.01 0.01 -0.04 1.79 1.75 1u79A1 LYS 19 HG2 -0.03 0.02 -0.02 -0.04 1.46 1.39 1u79A1 LYS 19 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 1u79A1 LYS 19 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.54 1u79A1 LYS 19 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1u79A1 LYS 19 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.93 1u79A1 LYS 19 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1u79A1 VAL 20 H 0.05 0.48 0.04 -0.55 8.24 8.26 1u79A1 VAL 20 HA 0.04 0.17 0.73 -0.75 4.13 4.31 1u79A1 VAL 20 HB 0.05 -0.12 0.12 -0.04 2.12 2.13 1u79A1 VAL 20 HG13 0.06 0.04 -0.10 -0.04 0.97 0.93 1u79A1 VAL 20 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 1u79A1 VAL 21 H 0.04 0.17 0.07 -0.55 8.24 7.96 1u79A1 VAL 21 HA 0.05 -0.02 0.58 -0.75 4.13 3.98 1u79A1 VAL 21 HB 0.04 0.01 0.12 -0.04 2.12 2.24 1u79A1 VAL 21 HG13 0.03 0.08 -0.05 -0.04 0.97 0.99 1u79A1 VAL 21 HG23 0.05 -0.00 0.03 -0.04 0.95 0.99 1u79A1 GLY 22 H 0.02 -0.03 0.15 -0.55 8.43 8.02 1u79A1 GLY 22 HA2 -0.02 0.11 -0.16 -0.51 4.01 3.43 1u79A1 GLY 22 HA3 -0.09 0.01 -0.06 -0.51 4.01 3.37 1u79A1 TYR 23 H -0.49 0.30 0.22 -0.55 8.29 7.77 1u79A1 TYR 23 HA -0.00 0.18 0.82 -0.75 4.56 4.80 1u79A1 TYR 23 HB2 -0.01 -0.05 0.11 -0.04 3.06 3.08 1u79A1 TYR 23 HB3 -0.01 0.03 0.03 -0.04 2.98 2.99 1u79A1 TYR 23 HD2 -0.02 0.01 -0.09 -0.04 7.15 7.01 1u79A1 TYR 23 HE2 -0.03 -0.02 0.01 -0.04 6.85 6.77 1u79A1 GLY 24 H -0.52 0.35 0.06 -0.55 8.43 7.77 1u79A1 GLY 24 HA2 -0.06 0.18 0.78 -0.51 4.01 4.40 1u79A1 GLY 24 HA3 -0.29 -0.02 0.38 -0.51 4.01 3.56 1u79A1 PRO 25 HA -0.02 0.10 0.53 -0.51 4.44 4.54 1u79A1 PRO 25 HB2 -0.01 0.15 0.05 -0.04 2.28 2.43 1u79A1 PRO 25 HB3 -0.02 0.01 0.12 -0.04 2.02 2.10 1u79A1 PRO 25 HG2 -0.05 -0.00 0.06 -0.04 2.03 1.99 1u79A1 PRO 25 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 1u79A1 PRO 25 HD2 -0.12 0.05 0.25 -0.04 3.68 3.81 1u79A1 PRO 25 HD3 -0.04 0.16 0.18 -0.04 3.65 3.90 1u79A1 GLU 26 H -0.00 0.07 0.15 -0.55 8.60 8.27 1u79A1 GLU 26 HA 0.04 0.18 0.58 -0.75 4.29 4.33 1u79A1 GLU 26 HB2 -0.02 0.10 0.11 -0.04 2.09 2.25 1u79A1 GLU 26 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 1u79A1 GLU 26 HG2 -0.01 -0.12 0.09 -0.04 2.34 2.26 1u79A1 GLU 26 HG3 -0.01 0.09 -0.14 -0.04 2.34 2.23 1u79A1 ALA 27 H -0.00 0.46 0.22 -0.55 8.40 8.52 1u79A1 ALA 27 HA 0.07 -0.03 0.41 -0.75 4.34 4.03 1u79A1 ALA 27 HB3 -0.31 0.00 -0.01 -0.04 1.41 1.05 1u79A1 VAL 28 H -0.03 0.10 0.12 -0.55 8.24 7.88 1u79A1 VAL 28 HA -0.04 0.23 1.00 -0.75 4.13 4.57 1u79A1 VAL 28 HB -0.02 0.07 -0.03 -0.04 2.12 2.09 1u79A1 VAL 28 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 1u79A1 VAL 28 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.89 1u79A1 LYS 29 H -0.04 0.18 0.11 -0.55 8.42 8.12 1u79A1 LYS 29 HA -0.04 0.01 0.34 -0.75 4.32 3.88 1u79A1 LYS 29 HB2 -0.03 0.01 0.17 -0.04 1.87 1.98 1u79A1 LYS 29 HB3 -0.02 0.01 0.05 -0.04 1.79 1.78 1u79A1 LYS 29 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 1u79A1 LYS 29 HG3 -0.02 0.01 0.04 -0.04 1.46 1.44 1u79A1 LYS 29 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 1u79A1 LYS 29 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1u79A1 LYS 29 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.90 1u79A1 LYS 29 HE3 -0.01 0.07 0.08 -0.04 2.99 3.08 1u79A1 GLY 30 H -0.04 0.65 0.31 -0.55 8.43 8.80 1u79A1 GLY 30 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.74 1u79A1 GLY 30 HA3 -0.02 0.10 0.54 -0.51 4.01 4.11 1u79A1 GLN 31 H -0.06 0.44 -0.11 -0.55 8.47 8.19 1u79A1 GLN 31 HA -0.04 0.11 0.65 -0.75 4.36 4.32 1u79A1 GLN 31 HB2 -0.03 0.05 0.00 -0.04 2.15 2.13 1u79A1 GLN 31 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 1u79A1 GLN 31 HG2 -0.03 0.05 -0.24 -0.04 2.40 2.15 1u79A1 GLN 31 HG3 -0.02 -0.05 0.09 -0.04 2.39 2.36 1u79A1 GLN 31 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 1u79A1 GLN 31 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 1u79A1 LEU 32 H -0.04 0.15 0.19 -0.55 8.37 8.12 1u79A1 LEU 32 HA -0.11 0.12 0.50 -0.75 4.35 4.11 1u79A1 LEU 32 HB2 -0.03 0.04 0.09 -0.04 1.64 1.71 1u79A1 LEU 32 HB3 -0.03 -0.10 0.17 -0.04 1.64 1.64 1u79A1 LEU 32 HG -0.03 0.05 -0.17 -0.04 1.64 1.45 1u79A1 LEU 32 HD13 -0.01 0.01 -0.26 -0.04 0.93 0.63 1u79A1 LEU 32 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 1u79A1 ILE 33 H -0.30 0.77 0.40 -0.55 8.25 8.57 1u79A1 ILE 33 HA -0.02 0.05 1.11 -0.75 4.18 4.56 1u79A1 ILE 33 HB 0.17 0.07 0.03 -0.04 1.89 2.13 1u79A1 ILE 33 HG12 -0.72 0.08 0.02 -0.04 1.49 0.84 1u79A1 ILE 33 HG13 -0.59 0.01 -0.37 -0.04 1.21 0.21 1u79A1 ILE 33 HG23 -0.07 0.00 -0.32 -0.04 0.93 0.50 1u79A1 ILE 33 HD13 -0.45 -0.02 -0.16 -0.04 0.88 0.21 1u79A1 LYS 34 H 0.07 0.69 0.30 -0.55 8.42 8.92 1u79A1 LYS 34 HA 0.09 0.35 1.01 -0.75 4.32 5.02 1u79A1 LYS 34 HB2 0.03 -0.01 0.00 -0.04 1.87 1.85 1u79A1 LYS 34 HB3 0.01 -0.03 -0.10 -0.04 1.79 1.63 1u79A1 LYS 34 HG2 0.02 0.02 -0.18 -0.04 1.46 1.29 1u79A1 LYS 34 HG3 0.01 -0.07 -0.34 -0.04 1.46 1.03 1u79A1 LYS 34 HD2 0.01 0.03 -0.13 -0.04 1.69 1.56 1u79A1 LYS 34 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.51 1u79A1 LYS 34 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 1u79A1 LYS 34 HE3 0.01 0.08 -0.05 -0.04 2.99 2.98 1u79A1 ALA 35 H 0.20 0.52 0.27 -0.55 8.40 8.85 1u79A1 ALA 35 HA 0.17 0.19 1.01 -0.75 4.34 4.96 1u79A1 ALA 35 HB3 0.29 0.00 -0.08 -0.04 1.41 1.58 1u79A1 HIS 36 H 0.20 0.50 0.39 -0.55 8.41 8.95 1u79A1 HIS 36 HA -0.03 0.05 0.87 -0.75 4.63 4.77 1u79A1 HIS 36 HB2 0.06 0.06 0.18 -0.04 3.26 3.52 1u79A1 HIS 36 HB3 -0.16 -0.00 0.05 -0.04 3.20 3.05 1u79A1 HIS 36 HD2 0.04 0.04 -0.03 -0.04 6.97 6.96 1u79A1 HIS 36 HE1 -0.15 0.05 -0.32 -0.04 7.75 7.29 1u79A1 TYR 37 H -0.17 0.06 0.33 -0.55 8.29 7.96 1u79A1 TYR 37 HA 0.22 0.37 0.71 -0.75 4.56 5.11 1u79A1 TYR 37 HB2 0.45 0.05 0.04 -0.04 3.06 3.56 1u79A1 TYR 37 HB3 0.25 0.10 -0.26 -0.04 2.98 3.03 1u79A1 TYR 37 HD2 0.44 0.07 -0.31 -0.04 7.15 7.31 1u79A1 TYR 37 HE2 0.16 0.06 -0.18 -0.04 6.85 6.85 1u79A1 VAL 38 H 0.38 0.49 0.34 -0.55 8.24 8.91 1u79A1 VAL 38 HA 0.05 0.11 1.04 -0.75 4.13 4.58 1u79A1 VAL 38 HB 0.12 -0.01 0.19 -0.04 2.12 2.37 1u79A1 VAL 38 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 1u79A1 VAL 38 HG23 0.18 -0.02 -0.07 -0.04 0.95 1.00 1u79A1 GLY 39 H -0.15 0.84 0.42 -0.55 8.43 9.00 1u79A1 GLY 39 HA2 -0.66 0.34 1.20 -0.51 4.01 4.39 1u79A1 GLY 39 HA3 -1.09 -0.05 0.37 -0.51 4.01 2.72 1u79A1 LYS 40 H -0.35 0.82 0.44 -0.55 8.42 8.78 1u79A1 LYS 40 HA -0.21 0.17 1.16 -0.75 4.32 4.68 1u79A1 LYS 40 HB2 -0.03 -0.01 -0.06 -0.04 1.87 1.74 1u79A1 LYS 40 HB3 -0.02 0.00 -0.21 -0.04 1.79 1.52 1u79A1 LYS 40 HG2 -0.09 -0.01 -0.28 -0.04 1.46 1.03 1u79A1 LYS 40 HG3 -0.11 -0.09 -0.42 -0.04 1.46 0.81 1u79A1 LYS 40 HD2 0.00 -0.01 -0.12 -0.04 1.69 1.52 1u79A1 LYS 40 HD3 -0.01 0.08 -0.12 -0.04 1.68 1.59 1u79A1 LYS 40 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 1u79A1 LYS 40 HE3 -0.01 -0.06 -0.11 -0.04 2.99 2.77 1u79A1 LEU 41 H 0.13 0.55 0.30 -0.55 8.37 8.80 1u79A1 LEU 41 HA 0.15 0.23 0.73 -0.75 4.35 4.70 1u79A1 LEU 41 HB2 0.09 -0.15 0.16 -0.04 1.64 1.70 1u79A1 LEU 41 HB3 0.07 -0.02 0.22 -0.04 1.64 1.87 1u79A1 LEU 41 HG 0.29 0.03 0.07 -0.04 1.64 1.99 1u79A1 LEU 41 HD13 0.05 0.06 0.10 -0.04 0.93 1.10 1u79A1 LEU 41 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1u79A1 GLU 42 H 0.05 0.24 0.20 -0.55 8.60 8.54 1u79A1 GLU 42 HA 0.05 0.15 0.40 -0.75 4.29 4.13 1u79A1 GLU 42 HB2 0.03 -0.01 0.15 -0.04 2.09 2.22 1u79A1 GLU 42 HB3 0.03 0.03 0.15 -0.04 1.99 2.16 1u79A1 GLU 42 HG2 0.04 0.06 -0.01 -0.04 2.34 2.39 1u79A1 GLU 42 HG3 0.02 -0.01 0.04 -0.04 2.34 2.36 1u79A1 ASN 43 H 0.04 -0.01 -0.52 -0.55 8.53 7.49 1u79A1 ASN 43 HA 0.03 0.26 0.85 -0.75 4.76 5.13 1u79A1 ASN 43 HB2 0.02 0.05 0.14 -0.04 2.88 3.05 1u79A1 ASN 43 HB3 0.02 0.02 0.00 -0.04 2.79 2.79 1u79A1 ASN 43 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 1u79A1 ASN 43 HD22 0.02 0.04 0.00 -0.04 7.74 7.77 1u79A1 GLY 44 H 0.04 0.43 -0.16 -0.55 8.43 8.19 1u79A1 GLY 44 HA2 0.02 0.05 0.24 -0.51 4.01 3.82 1u79A1 GLY 44 HA3 0.02 0.18 0.64 -0.51 4.01 4.33 1u79A1 LYS 45 H 0.04 -0.05 -0.23 -0.55 8.42 7.62 1u79A1 LYS 45 HA 0.02 0.10 0.47 -0.75 4.32 4.16 1u79A1 LYS 45 HB2 0.04 0.02 0.04 -0.04 1.87 1.92 1u79A1 LYS 45 HB3 0.07 -0.10 0.11 -0.04 1.79 1.83 1u79A1 LYS 45 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 1u79A1 LYS 45 HG3 0.04 0.02 -0.01 -0.04 1.46 1.46 1u79A1 LYS 45 HD2 0.11 -0.03 -0.25 -0.04 1.69 1.48 1u79A1 LYS 45 HD3 0.07 0.04 -0.86 -0.04 1.68 0.89 1u79A1 LYS 45 HE2 0.08 0.03 -0.05 -0.04 2.99 3.01 1u79A1 LYS 45 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1u79A1 VAL 46 H -0.00 0.17 0.23 -0.55 8.24 8.09 1u79A1 VAL 46 HA -0.15 0.17 0.80 -0.75 4.13 4.20 1u79A1 VAL 46 HB -0.03 -0.02 0.20 -0.04 2.12 2.23 1u79A1 VAL 46 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.73 1u79A1 VAL 46 HG23 -0.04 0.02 0.02 -0.04 0.95 0.91 1u79A1 PHE 47 H -0.48 0.47 0.37 -0.55 8.34 8.14 1u79A1 PHE 47 HA 0.01 0.19 0.81 -0.75 4.62 4.88 1u79A1 PHE 47 HB2 -0.01 -0.03 0.01 -0.04 3.15 3.09 1u79A1 PHE 47 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.02 1u79A1 PHE 47 HD2 0.01 -0.01 -0.31 -0.04 7.28 6.93 1u79A1 PHE 47 HE2 0.02 0.03 -0.21 -0.04 7.38 7.18 1u79A1 PHE 47 HZ -0.65 -0.03 -0.12 -0.04 7.32 6.48 1u79A1 ASP 48 H -0.32 0.31 0.12 -0.55 8.40 7.97 1u79A1 ASP 48 HA 0.06 0.08 0.39 -0.75 4.63 4.41 1u79A1 ASP 48 HB2 0.34 0.32 -0.00 -0.04 2.71 3.33 1u79A1 ASP 48 HB3 0.34 -0.10 -0.16 -0.04 2.70 2.74 1u79A1 SER 49 H -0.02 0.36 0.20 -0.55 8.46 8.45 1u79A1 SER 49 HA -0.46 0.17 0.59 -0.75 4.49 4.03 1u79A1 SER 49 HB2 0.03 0.15 0.40 -0.04 3.95 4.49 1u79A1 SER 49 HB3 -0.03 0.09 -0.06 -0.04 3.93 3.89 1u79A1 SER 50 H -0.91 0.48 0.38 -0.55 8.46 7.87 1u79A1 SER 50 HA -0.21 0.18 0.56 -0.75 4.49 4.26 1u79A1 SER 50 HB2 -0.15 0.26 0.06 -0.04 3.95 4.07 1u79A1 SER 50 HB3 -0.25 0.04 0.30 -0.04 3.93 3.97 1u79A1 TYR 51 H -0.30 0.12 -0.02 -0.55 8.29 7.54 1u79A1 TYR 51 HA 0.02 0.11 0.36 -0.75 4.56 4.30 1u79A1 TYR 51 HB2 -0.05 -0.03 0.05 -0.04 3.06 2.99 1u79A1 TYR 51 HB3 -0.04 0.08 -0.00 -0.04 2.98 2.98 1u79A1 TYR 51 HD2 -0.09 0.04 0.02 -0.04 7.15 7.07 1u79A1 TYR 51 HE2 -0.21 0.03 -0.08 -0.04 6.85 6.55 1u79A1 ASN 52 H 0.04 0.05 -0.32 -0.55 8.53 7.75 1u79A1 ASN 52 HA 0.05 0.10 0.43 -0.75 4.76 4.57 1u79A1 ASN 52 HB2 0.02 -0.06 0.07 -0.04 2.88 2.87 1u79A1 ASN 52 HB3 0.01 0.07 0.10 -0.04 2.79 2.93 1u79A1 ASN 52 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1u79A1 ASN 52 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.64 1u79A1 ARG 53 H -0.01 0.18 -0.38 -0.55 8.46 7.70 1u79A1 ARG 53 HA 0.02 0.09 0.60 -0.75 4.34 4.30 1u79A1 ARG 53 HB2 -0.00 0.13 0.22 -0.04 1.90 2.20 1u79A1 ARG 53 HB3 0.03 -0.02 0.14 -0.04 1.80 1.90 1u79A1 ARG 53 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 1u79A1 ARG 53 HG3 0.01 0.04 0.07 -0.04 1.67 1.76 1u79A1 ARG 53 HD2 0.07 -0.04 -0.02 -0.04 3.22 3.20 1u79A1 ARG 53 HD3 0.07 0.01 0.01 -0.04 3.22 3.27 1u79A1 GLY 54 H 0.04 0.18 -0.39 -0.55 8.43 7.71 1u79A1 GLY 54 HA2 0.06 0.00 0.31 -0.51 4.01 3.88 1u79A1 GLY 54 HA3 0.04 0.06 0.46 -0.51 4.01 4.05 1u79A1 LYS 55 H 0.02 0.38 -0.16 -0.55 8.42 8.10 1u79A1 LYS 55 HA 0.06 0.07 0.53 -0.75 4.32 4.23 1u79A1 LYS 55 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 1u79A1 LYS 55 HB3 0.03 0.10 -0.16 -0.04 1.79 1.72 1u79A1 LYS 55 HG2 0.02 0.08 -0.21 -0.04 1.46 1.32 1u79A1 LYS 55 HG3 0.02 0.01 -0.19 -0.04 1.46 1.26 1u79A1 LYS 55 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 1u79A1 LYS 55 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 1u79A1 LYS 55 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 1u79A1 LYS 55 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.93 1u79A1 PRO 56 HA -0.46 -0.01 0.52 -0.51 4.44 3.98 1u79A1 PRO 56 HB2 -0.21 -0.02 -0.14 -0.04 2.28 1.86 1u79A1 PRO 56 HB3 -1.06 -0.03 -0.07 -0.04 2.02 0.83 1u79A1 PRO 56 HG2 -0.06 0.04 -0.11 -0.04 2.03 1.85 1u79A1 PRO 56 HG3 -0.09 0.05 -0.04 -0.04 2.03 1.91 1u79A1 PRO 56 HD2 -0.02 0.14 0.18 -0.04 3.68 3.94 1u79A1 PRO 56 HD3 -0.04 0.12 0.09 -0.04 3.65 3.78 1u79A1 LEU 57 H 0.15 0.66 0.36 -0.55 8.37 9.00 1u79A1 LEU 57 HA 0.13 0.15 0.72 -0.75 4.35 4.60 1u79A1 LEU 57 HB2 0.34 -0.03 0.09 -0.04 1.64 2.00 1u79A1 LEU 57 HB3 0.32 -0.02 0.16 -0.04 1.64 2.05 1u79A1 LEU 57 HG 0.12 0.04 -0.36 -0.04 1.64 1.41 1u79A1 LEU 57 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1u79A1 LEU 57 HD23 -0.67 -0.02 -0.12 -0.04 0.89 0.04 1u79A1 THR 58 H 0.14 0.22 0.16 -0.55 8.28 8.25 1u79A1 THR 58 HA 0.15 0.34 1.00 -0.75 4.39 5.12 1u79A1 THR 58 HB 0.07 -0.01 0.14 -0.04 4.32 4.48 1u79A1 THR 58 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 1u79A1 PHE 59 H -0.04 0.64 0.30 -0.55 8.34 8.69 1u79A1 PHE 59 HA 0.01 0.10 0.53 -0.75 4.62 4.51 1u79A1 PHE 59 HB2 -0.01 -0.02 0.01 -0.04 3.15 3.10 1u79A1 PHE 59 HB3 0.00 0.10 -0.30 -0.04 3.06 2.83 1u79A1 PHE 59 HD2 0.06 0.06 -0.45 -0.04 7.28 6.90 1u79A1 PHE 59 HE2 0.19 -0.04 -0.22 -0.04 7.38 7.27 1u79A1 PHE 59 HZ 0.18 -0.00 -0.21 -0.04 7.32 7.25 1u79A1 ARG 60 H 0.10 0.15 0.11 -0.55 8.46 8.27 1u79A1 ARG 60 HA -0.17 0.31 0.97 -0.75 4.34 4.70 1u79A1 ARG 60 HB2 -0.02 -0.02 -0.26 -0.04 1.90 1.57 1u79A1 ARG 60 HB3 -0.04 0.11 -0.30 -0.04 1.80 1.53 1u79A1 ARG 60 HG2 0.02 -0.07 0.03 -0.04 1.67 1.61 1u79A1 ARG 60 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1u79A1 ARG 60 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1u79A1 ARG 60 HD3 -0.01 0.08 -0.06 -0.04 3.22 3.19 1u79A1 ILE 61 H -0.17 0.55 0.20 -0.55 8.25 8.28 1u79A1 ILE 61 HA 0.07 0.04 0.65 -0.75 4.18 4.18 1u79A1 ILE 61 HB -0.30 0.04 -0.05 -0.04 1.89 1.55 1u79A1 ILE 61 HG12 -0.15 0.06 -0.16 -0.04 1.49 1.20 1u79A1 ILE 61 HG13 -0.05 0.01 -0.13 -0.04 1.21 1.00 1u79A1 ILE 61 HG23 -0.15 0.03 -0.00 -0.04 0.93 0.77 1u79A1 ILE 61 HD13 0.10 0.01 -0.07 -0.04 0.88 0.88 1u79A1 GLY 62 H 0.05 0.10 0.16 -0.55 8.43 8.20 1u79A1 GLY 62 HA2 0.00 0.05 0.34 -0.51 4.01 3.88 1u79A1 GLY 62 HA3 -0.02 0.12 0.47 -0.51 4.01 4.07 1u79A1 VAL 63 H 0.03 0.04 -0.21 -0.55 8.24 7.55 1u79A1 VAL 63 HA 0.00 0.31 0.95 -0.75 4.13 4.63 1u79A1 VAL 63 HB 0.00 0.05 0.11 -0.04 2.12 2.24 1u79A1 VAL 63 HG13 -0.00 0.04 -0.26 -0.04 0.97 0.70 1u79A1 VAL 63 HG23 0.02 0.01 -0.22 -0.04 0.95 0.71 1u79A1 GLY 64 H 0.02 -0.02 -0.03 -0.55 8.43 7.85 1u79A1 GLY 64 HA2 -0.01 0.07 0.29 -0.51 4.01 3.85 1u79A1 GLY 64 HA3 -0.01 0.16 0.45 -0.51 4.01 4.11 1u79A1 GLU 65 H 0.05 -0.04 -0.05 -0.55 8.60 8.02 1u79A1 GLU 65 HA -0.00 0.20 0.60 -0.75 4.29 4.34 1u79A1 GLU 65 HB2 0.09 -0.02 0.02 -0.04 2.09 2.14 1u79A1 GLU 65 HB3 0.15 0.01 -0.03 -0.04 1.99 2.08 1u79A1 GLU 65 HG2 0.04 0.02 0.10 -0.04 2.34 2.46 1u79A1 GLU 65 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 1u79A1 VAL 66 H -0.02 -0.02 -0.11 -0.55 8.24 7.54 1u79A1 VAL 66 HA -0.27 0.23 0.68 -0.75 4.13 4.02 1u79A1 VAL 66 HB -0.55 -0.05 0.03 -0.04 2.12 1.51 1u79A1 VAL 66 HG13 -0.71 0.02 -0.25 -0.04 0.97 -0.01 1u79A1 VAL 66 HG23 0.12 -0.01 -0.16 -0.04 0.95 0.86 1u79A1 ILE 67 H -0.42 0.13 0.07 -0.55 8.25 7.48 1u79A1 ILE 67 HA -0.19 0.16 0.35 -0.75 4.18 3.74 1u79A1 ILE 67 HB -0.26 0.21 0.17 -0.04 1.89 1.97 1u79A1 ILE 67 HG12 -0.62 -0.01 0.07 -0.04 1.49 0.89 1u79A1 ILE 67 HG13 -0.13 -0.31 -0.05 -0.04 1.21 0.68 1u79A1 ILE 67 HG23 -0.68 0.03 -0.03 -0.04 0.93 0.21 1u79A1 ILE 67 HD13 -0.16 0.04 -0.04 -0.04 0.88 0.68 1u79A1 LYS 68 H -0.09 0.26 0.17 -0.55 8.42 8.20 1u79A1 LYS 68 HA -0.02 -0.00 0.43 -0.75 4.32 3.98 1u79A1 LYS 68 HB2 -0.04 0.07 0.19 -0.04 1.87 2.04 1u79A1 LYS 68 HB3 -0.03 0.04 0.11 -0.04 1.79 1.87 1u79A1 LYS 68 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.37 1u79A1 LYS 68 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.46 1u79A1 LYS 68 HD2 -0.02 0.04 0.04 -0.04 1.69 1.71 1u79A1 LYS 68 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 1u79A1 LYS 68 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1u79A1 LYS 68 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1u79A1 GLY 69 H -0.02 0.59 -0.11 -0.55 8.43 8.34 1u79A1 GLY 69 HA2 0.03 0.04 0.35 -0.51 4.01 3.91 1u79A1 GLY 69 HA3 0.07 0.10 0.21 -0.51 4.01 3.89 1u79A1 TRP 70 H 0.17 0.39 -0.40 -0.55 7.97 7.59 1u79A1 TRP 70 HA -0.16 0.13 0.43 -0.75 4.62 4.27 1u79A1 TRP 70 HB2 -0.23 0.10 0.01 -0.04 3.23 3.06 1u79A1 TRP 70 HB3 -0.17 -0.02 -0.16 -0.04 3.23 2.84 1u79A1 TRP 70 HD1 -0.46 -0.04 -0.24 -0.04 7.22 6.44 1u79A1 TRP 70 HE1 -2.93 0.02 -0.16 -0.04 10.20 7.09 1u79A1 TRP 70 HE3 -0.47 -0.02 -0.16 -0.04 7.59 6.89 1u79A1 TRP 70 HZ2 -0.82 -0.02 -0.16 -0.04 7.44 6.40 1u79A1 TRP 70 HZ3 -0.59 0.04 -0.15 -0.04 7.13 6.39 1u79A1 TRP 70 HH2 -0.88 -0.00 -0.17 -0.04 7.19 6.10 1u79A1 ASP 71 H 0.10 0.38 -0.10 -0.55 8.40 8.23 1u79A1 ASP 71 HA 0.07 -0.06 0.40 -0.75 4.63 4.28 1u79A1 ASP 71 HB2 0.02 0.12 0.17 -0.04 2.71 2.99 1u79A1 ASP 71 HB3 0.01 0.09 0.01 -0.04 2.70 2.77 1u79A1 GLN 72 H 0.01 0.69 -0.04 -0.55 8.47 8.58 1u79A1 GLN 72 HA -0.04 0.23 0.31 -0.75 4.36 4.11 1u79A1 GLN 72 HB2 -0.01 0.02 -0.03 -0.04 2.15 2.08 1u79A1 GLN 72 HB3 -0.03 -0.03 -0.12 -0.04 2.02 1.80 1u79A1 GLN 72 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.35 1u79A1 GLN 72 HG3 -0.01 0.11 0.08 -0.04 2.39 2.53 1u79A1 GLN 72 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 1u79A1 GLN 72 HE22 -0.01 0.04 -0.10 -0.04 7.69 7.58 1u79A1 GLY 73 H -0.03 0.32 -0.47 -0.55 8.43 7.70 1u79A1 GLY 73 HA2 -0.09 0.04 0.24 -0.51 4.01 3.69 1u79A1 GLY 73 HA3 -0.09 0.12 0.25 -0.51 4.01 3.78 1u79A1 ILE 74 H -0.11 0.32 -0.42 -0.55 8.25 7.48 1u79A1 ILE 74 HA -0.21 0.15 0.84 -0.75 4.18 4.21 1u79A1 ILE 74 HB -0.14 0.05 0.06 -0.04 1.89 1.82 1u79A1 ILE 74 HG12 -0.35 -0.02 -0.13 -0.04 1.49 0.94 1u79A1 ILE 74 HG13 -0.35 0.01 -0.19 -0.04 1.21 0.64 1u79A1 ILE 74 HG23 -0.40 -0.03 -0.15 -0.04 0.93 0.31 1u79A1 ILE 74 HD13 -0.34 -0.04 -0.14 -0.04 0.88 0.32 1u79A1 LEU 75 H -0.10 0.53 0.07 -0.55 8.37 8.32 1u79A1 LEU 75 HA -0.13 0.03 0.56 -0.75 4.35 4.07 1u79A1 LEU 75 HB2 -0.08 -0.14 0.09 -0.04 1.64 1.47 1u79A1 LEU 75 HB3 -0.06 0.17 0.02 -0.04 1.64 1.73 1u79A1 LEU 75 HG -0.06 0.06 -0.01 -0.04 1.64 1.59 1u79A1 LEU 75 HD13 -0.09 -0.04 -0.34 -0.04 0.93 0.42 1u79A1 LEU 75 HD23 -0.04 -0.05 -0.06 -0.04 0.89 0.69 1u79A1 GLY 76 H -0.11 0.23 -0.28 -0.55 8.43 7.72 1u79A1 GLY 76 HA2 -0.15 0.10 0.04 -0.51 4.01 3.50 1u79A1 GLY 76 HA3 -0.10 0.11 0.65 -0.51 4.01 4.17 1u79A1 SER 77 H -0.08 0.65 0.30 -0.55 8.46 8.78 1u79A1 SER 77 HA -0.03 0.06 0.48 -0.75 4.49 4.25 1u79A1 SER 77 HB2 -0.04 0.06 -0.25 -0.04 3.95 3.68 1u79A1 SER 77 HB3 -0.03 0.05 -0.13 -0.04 3.93 3.77 1u79A1 ASP 78 H -0.01 0.11 0.13 -0.55 8.40 8.08 1u79A1 ASP 78 HA -0.01 0.06 0.50 -0.75 4.63 4.43 1u79A1 ASP 78 HB2 -0.00 -0.04 0.19 -0.04 2.71 2.82 1u79A1 ASP 78 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 1u79A1 GLY 79 H 0.01 0.14 0.20 -0.55 8.43 8.24 1u79A1 GLY 79 HA2 0.05 0.01 0.35 -0.51 4.01 3.90 1u79A1 GLY 79 HA3 0.05 0.05 0.53 -0.51 4.01 4.13 1u79A1 ILE 80 H -0.04 0.55 -0.46 -0.55 8.25 7.75 1u79A1 ILE 80 HA -0.26 0.25 0.93 -0.75 4.18 4.36 1u79A1 ILE 80 HB -0.11 -0.21 -0.05 -0.04 1.89 1.48 1u79A1 ILE 80 HG12 0.02 0.12 -0.18 -0.04 1.49 1.42 1u79A1 ILE 80 HG13 0.01 -0.05 -0.52 -0.04 1.21 0.61 1u79A1 ILE 80 HG23 -0.40 0.02 -0.23 -0.04 0.93 0.28 1u79A1 ILE 80 HD13 -0.00 0.01 -0.24 -0.04 0.88 0.61 1u79A1 PRO 81 HA -0.10 0.09 0.55 -0.51 4.44 4.47 1u79A1 PRO 81 HB2 -0.07 0.12 -0.00 -0.04 2.28 2.29 1u79A1 PRO 81 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 1u79A1 PRO 81 HG2 -0.27 0.06 -0.06 -0.04 2.03 1.72 1u79A1 PRO 81 HG3 0.03 -0.01 0.01 -0.04 2.03 2.02 1u79A1 PRO 81 HD2 -0.89 0.10 0.15 -0.04 3.68 3.01 1u79A1 PRO 81 HD3 -0.05 0.10 -0.02 -0.04 3.65 3.63 1u79A1 PRO 82 HA -0.14 0.10 0.03 -0.51 4.44 3.92 1u79A1 PRO 82 HB2 -0.05 -0.05 0.00 -0.04 2.28 2.14 1u79A1 PRO 82 HB3 -0.08 0.11 0.14 -0.04 2.02 2.14 1u79A1 PRO 82 HG2 -0.05 -0.06 0.10 -0.04 2.03 1.98 1u79A1 PRO 82 HG3 -0.07 0.20 0.14 -0.04 2.03 2.26 1u79A1 PRO 82 HD2 -0.05 0.04 0.15 -0.04 3.68 3.77 1u79A1 PRO 82 HD3 -0.07 0.05 0.25 -0.04 3.65 3.84 1u79A1 MET 83 H -0.14 0.58 0.26 -0.55 8.47 8.63 1u79A1 MET 83 HA -0.02 0.06 0.57 -0.75 4.52 4.38 1u79A1 MET 83 HB2 -0.17 0.01 0.15 -0.04 2.15 2.10 1u79A1 MET 83 HB3 0.08 -0.02 0.02 -0.04 2.03 2.07 1u79A1 MET 83 HG2 -0.02 -0.02 0.01 -0.04 2.63 2.55 1u79A1 MET 83 HG3 -0.13 0.20 0.11 -0.04 2.56 2.70 1u79A1 MET 83 HE3 0.07 -0.00 -0.15 -0.04 2.10 1.98 1u79A1 LEU 84 H 0.06 0.08 0.19 -0.55 8.37 8.15 1u79A1 LEU 84 HA 0.06 0.21 0.71 -0.75 4.35 4.58 1u79A1 LEU 84 HB2 -0.03 -0.20 -0.04 -0.04 1.64 1.33 1u79A1 LEU 84 HB3 -0.05 0.29 -0.23 -0.04 1.64 1.60 1u79A1 LEU 84 HG 0.01 -0.03 -0.11 -0.04 1.64 1.46 1u79A1 LEU 84 HD13 -0.00 0.06 -0.12 -0.04 0.93 0.83 1u79A1 LEU 84 HD23 -0.00 0.02 -0.29 -0.04 0.89 0.57 1u79A1 THR 85 H -0.11 0.71 -0.04 -0.55 8.28 8.29 1u79A1 THR 85 HA -0.94 0.01 0.29 -0.75 4.39 2.98 1u79A1 THR 85 HB -0.37 -0.15 0.15 -0.04 4.32 3.91 1u79A1 THR 85 HG23 -0.46 0.03 -0.07 -0.04 1.22 0.68 1u79A1 GLY 86 H -0.43 0.63 0.29 -0.55 8.43 8.37 1u79A1 GLY 86 HA2 -0.05 0.04 0.40 -0.51 4.01 3.88 1u79A1 GLY 86 HA3 -0.31 -0.02 0.65 -0.51 4.01 3.82 1u79A1 GLY 87 H -0.06 0.34 0.08 -0.55 8.43 8.25 1u79A1 GLY 87 HA2 0.04 0.22 0.43 -0.51 4.01 4.19 1u79A1 GLY 87 HA3 0.04 -0.09 0.40 -0.51 4.01 3.85 1u79A1 LYS 88 H 0.06 0.72 0.34 -0.55 8.42 8.99 1u79A1 LYS 88 HA 0.08 0.34 1.10 -0.75 4.32 5.08 1u79A1 LYS 88 HB2 0.07 0.04 -0.02 -0.04 1.87 1.91 1u79A1 LYS 88 HB3 0.06 -0.08 0.16 -0.04 1.79 1.88 1u79A1 LYS 88 HG2 0.06 -0.05 -0.27 -0.04 1.46 1.16 1u79A1 LYS 88 HG3 0.08 0.02 -0.10 -0.04 1.46 1.42 1u79A1 LYS 88 HD2 0.06 0.01 -0.08 -0.04 1.69 1.64 1u79A1 LYS 88 HD3 0.04 -0.01 -0.09 -0.04 1.68 1.58 1u79A1 LYS 88 HE2 0.05 -0.01 -0.10 -0.04 2.99 2.88 1u79A1 LYS 88 HE3 0.07 -0.03 -0.11 -0.04 2.99 2.88 1u79A1 ARG 89 H 0.06 0.68 0.37 -0.55 8.46 9.02 1u79A1 ARG 89 HA 0.09 0.12 1.25 -0.75 4.34 5.05 1u79A1 ARG 89 HB2 0.07 -0.02 -0.07 -0.04 1.90 1.85 1u79A1 ARG 89 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 1u79A1 ARG 89 HG2 0.12 -0.02 -0.42 -0.04 1.67 1.30 1u79A1 ARG 89 HG3 0.25 0.01 0.00 -0.04 1.67 1.89 1u79A1 ARG 89 HD2 -0.05 0.02 -0.05 -0.04 3.22 3.10 1u79A1 ARG 89 HD3 0.07 0.02 -0.06 -0.04 3.22 3.21 1u79A1 THR 90 H 0.12 0.58 0.45 -0.55 8.28 8.88 1u79A1 THR 90 HA 0.16 0.30 1.20 -0.75 4.39 5.29 1u79A1 THR 90 HB 0.08 -0.02 0.16 -0.04 4.32 4.50 1u79A1 THR 90 HG23 0.26 0.01 -0.09 -0.04 1.22 1.37 1u79A1 LEU 91 H 0.24 0.61 0.42 -0.55 8.37 9.10 1u79A1 LEU 91 HA 0.24 0.35 1.19 -0.75 4.35 5.38 1u79A1 LEU 91 HB2 0.18 -0.13 0.07 -0.04 1.64 1.71 1u79A1 LEU 91 HB3 0.13 0.02 -0.08 -0.04 1.64 1.66 1u79A1 LEU 91 HG -0.01 -0.04 -0.31 -0.04 1.64 1.24 1u79A1 LEU 91 HD13 -0.25 -0.01 -0.17 -0.04 0.93 0.45 1u79A1 LEU 91 HD23 0.07 0.08 -0.02 -0.04 0.89 0.98 1u79A1 ARG 92 H -0.01 0.76 0.32 -0.55 8.46 8.98 1u79A1 ARG 92 HA -0.02 0.23 0.93 -0.75 4.34 4.73 1u79A1 ARG 92 HB2 -0.99 0.00 -0.03 -0.04 1.90 0.84 1u79A1 ARG 92 HB3 -0.55 -0.05 0.20 -0.04 1.80 1.36 1u79A1 ARG 92 HG2 -0.19 -0.01 -0.18 -0.04 1.67 1.24 1u79A1 ARG 92 HG3 -0.14 0.01 -0.08 -0.04 1.67 1.42 1u79A1 ARG 92 HD2 -0.40 0.02 -0.06 -0.04 3.22 2.73 1u79A1 ARG 92 HD3 -0.51 -0.00 -0.05 -0.04 3.22 2.63 1u79A1 ILE 93 H 0.10 0.73 0.25 -0.55 8.25 8.77 1u79A1 ILE 93 HA 0.04 0.22 1.01 -0.75 4.18 4.69 1u79A1 ILE 93 HB 0.20 -0.08 0.08 -0.04 1.89 2.04 1u79A1 ILE 93 HG12 0.13 0.07 -0.26 -0.04 1.49 1.39 1u79A1 ILE 93 HG13 0.26 0.07 -0.36 -0.04 1.21 1.14 1u79A1 ILE 93 HG23 0.06 0.05 -0.26 -0.04 0.93 0.73 1u79A1 ILE 93 HD13 0.33 -0.03 -0.23 -0.04 0.88 0.91 1u79A1 PRO 94 HA 0.00 0.14 0.42 -0.51 4.44 4.50 1u79A1 PRO 94 HB2 -0.00 -0.14 -0.01 -0.04 2.28 2.09 1u79A1 PRO 94 HB3 -0.00 0.09 0.08 -0.04 2.02 2.14 1u79A1 PRO 94 HG2 -0.00 0.10 -0.08 -0.04 2.03 2.00 1u79A1 PRO 94 HG3 -0.02 0.16 -0.07 -0.04 2.03 2.06 1u79A1 PRO 94 HD2 0.01 -0.01 0.08 -0.04 3.68 3.71 1u79A1 PRO 94 HD3 -0.00 0.35 0.11 -0.04 3.65 4.07 1u79A1 PRO 95 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1u79A1 PRO 95 HB2 0.00 0.00 -0.06 -0.04 2.28 2.18 1u79A1 PRO 95 HB3 0.01 -0.04 -0.06 -0.04 2.02 1.89 1u79A1 PRO 95 HG2 0.01 0.19 -0.21 -0.04 2.03 1.97 1u79A1 PRO 95 HG3 0.01 0.11 -1.01 -0.04 2.03 1.10 1u79A1 PRO 95 HD2 0.00 0.08 0.10 -0.04 3.68 3.82 1u79A1 PRO 95 HD3 0.01 0.14 0.07 -0.04 3.65 3.83 1u79A1 GLU 96 H -0.00 0.18 -0.30 -0.55 8.60 7.93 1u79A1 GLU 96 HA -0.01 0.03 0.36 -0.75 4.29 3.91 1u79A1 GLU 96 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 1u79A1 GLU 96 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 1u79A1 GLU 96 HG2 -0.01 -0.14 -0.11 -0.04 2.34 2.05 1u79A1 GLU 96 HG3 -0.01 0.03 -0.19 -0.04 2.34 2.13 1u79A1 LEU 97 H -0.02 0.44 -0.43 -0.55 8.37 7.82 1u79A1 LEU 97 HA -0.04 0.17 0.78 -0.75 4.35 4.51 1u79A1 LEU 97 HB2 0.00 0.11 -0.01 -0.04 1.64 1.70 1u79A1 LEU 97 HB3 -0.01 -0.17 0.06 -0.04 1.64 1.48 1u79A1 LEU 97 HG -0.01 -0.02 -0.16 -0.04 1.64 1.41 1u79A1 LEU 97 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 1u79A1 LEU 97 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.73 1u79A1 ALA 98 H -0.07 0.48 -0.43 -0.55 8.40 7.84 1u79A1 ALA 98 HA -0.31 0.04 0.84 -0.75 4.34 4.16 1u79A1 ALA 98 HB3 -0.09 0.02 0.02 -0.04 1.41 1.32 1u79A1 TYR 99 H -0.04 0.18 0.14 -0.55 8.29 8.02 1u79A1 TYR 99 HA -0.04 0.25 0.90 -0.75 4.56 4.91 1u79A1 TYR 99 HB2 -0.08 0.03 -0.02 -0.04 3.06 2.95 1u79A1 TYR 99 HB3 -0.06 0.17 -0.01 -0.04 2.98 3.04 1u79A1 TYR 99 HD2 -0.10 0.06 -0.07 -0.04 7.15 6.99 1u79A1 TYR 99 HE2 -0.10 0.02 -0.09 -0.04 6.85 6.63 1u79A1 GLY 100 H 0.00 0.42 -0.00 -0.55 8.43 8.31 1u79A1 GLY 100 HA2 0.01 0.02 0.14 -0.51 4.01 3.67 1u79A1 GLY 100 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 1u79A1 ASP 101 H 0.01 0.20 0.16 -0.55 8.40 8.23 1u79A1 ASP 101 HA 0.01 -0.06 0.58 -0.75 4.63 4.39 1u79A1 ASP 101 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 1u79A1 ASP 101 HB3 -0.00 0.07 0.15 -0.04 2.70 2.89 1u79A1 ARG 102 H 0.02 0.14 -0.40 -0.55 8.46 7.67 1u79A1 ARG 102 HA -0.00 0.07 0.57 -0.75 4.34 4.22 1u79A1 ARG 102 HB2 0.02 -0.14 0.10 -0.04 1.90 1.83 1u79A1 ARG 102 HB3 0.03 0.25 0.12 -0.04 1.80 2.15 1u79A1 ARG 102 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 1u79A1 ARG 102 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.61 1u79A1 ARG 102 HD2 0.01 -0.06 0.00 -0.04 3.22 3.13 1u79A1 ARG 102 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 1u79A1 GLY 103 H 0.03 0.23 -0.12 -0.55 8.43 8.02 1u79A1 GLY 103 HA2 -0.03 0.04 0.09 -0.51 4.01 3.60 1u79A1 GLY 103 HA3 -0.05 0.17 0.42 -0.51 4.01 4.03 1u79A1 ALA 104 H -0.20 0.53 0.20 -0.55 8.40 8.38 1u79A1 ALA 104 HA -0.24 0.14 0.62 -0.75 4.34 4.11 1u79A1 ALA 104 HB3 -0.88 0.00 -0.07 -0.04 1.41 0.43 1u79A1 GLY 105 H -0.18 0.17 0.14 -0.55 8.43 8.01 1u79A1 GLY 105 HA2 -0.08 0.08 0.37 -0.51 4.01 3.86 1u79A1 GLY 105 HA3 -0.10 0.04 0.51 -0.51 4.01 3.96 1u79A1 CYS 106 H -0.08 0.04 -0.06 -0.55 8.50 7.86 1u79A1 CYS 106 HA -0.05 0.30 0.84 -0.75 4.58 4.92 1u79A1 CYS 106 HB2 -0.05 -0.08 -0.08 -0.04 2.97 2.72 1u79A1 CYS 106 HB3 -0.04 0.25 -0.26 -0.04 2.97 2.88 1u79A1 LYS 107 H -0.03 0.81 0.03 -0.55 8.42 8.68 1u79A1 LYS 107 HA -0.02 0.06 0.70 -0.75 4.32 4.30 1u79A1 LYS 107 HB2 -0.02 0.07 0.20 -0.04 1.87 2.08 1u79A1 LYS 107 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.77 1u79A1 LYS 107 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 1u79A1 LYS 107 HG3 -0.02 0.02 -0.37 -0.04 1.46 1.05 1u79A1 LYS 107 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1u79A1 LYS 107 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1u79A1 LYS 107 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1u79A1 LYS 107 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.88 1u79A1 GLY 108 H -0.02 0.15 -0.01 -0.55 8.43 8.01 1u79A1 GLY 108 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 1u79A1 GLY 108 HA3 -0.01 0.03 0.49 -0.51 4.01 4.00 1u79A1 GLY 109 H -0.01 0.11 0.19 -0.55 8.43 8.17 1u79A1 GLY 109 HA2 -0.02 0.18 0.53 -0.51 4.01 4.19 1u79A1 GLY 109 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.81 1u79A1 SER 110 H -0.02 0.42 -0.22 -0.55 8.46 8.10 1u79A1 SER 110 HA -0.02 0.13 0.81 -0.75 4.49 4.66 1u79A1 SER 110 HB2 -0.01 0.07 0.18 -0.04 3.95 4.15 1u79A1 SER 110 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 1u79A1 CYS 111 H -0.03 0.21 0.05 -0.55 8.50 8.18 1u79A1 CYS 111 HA -0.05 0.28 0.94 -0.75 4.58 4.99 1u79A1 CYS 111 HB2 -0.06 0.00 -0.31 -0.04 2.97 2.56 1u79A1 CYS 111 HB3 -0.09 0.13 -0.27 -0.04 2.97 2.70 1u79A1 LEU 112 H -0.06 0.70 0.28 -0.55 8.37 8.74 1u79A1 LEU 112 HA -0.01 -0.01 0.41 -0.75 4.35 3.98 1u79A1 LEU 112 HB2 -0.02 0.03 0.22 -0.04 1.64 1.82 1u79A1 LEU 112 HB3 -0.08 -0.03 0.15 -0.04 1.64 1.63 1u79A1 LEU 112 HG 0.05 -0.05 -0.12 -0.04 1.64 1.48 1u79A1 LEU 112 HD13 0.05 -0.00 0.08 -0.04 0.93 1.02 1u79A1 LEU 112 HD23 0.06 0.04 0.07 -0.04 0.89 1.02 1u79A1 ILE 113 H -0.15 0.52 -0.14 -0.55 8.25 7.92 1u79A1 ILE 113 HA -0.17 0.16 0.79 -0.75 4.18 4.20 1u79A1 ILE 113 HB -0.35 -0.15 0.13 -0.04 1.89 1.48 1u79A1 ILE 113 HG12 -0.86 0.04 -0.09 -0.04 1.49 0.54 1u79A1 ILE 113 HG13 -0.43 -0.00 -0.26 -0.04 1.21 0.48 1u79A1 ILE 113 HG23 -0.13 0.01 -0.13 -0.04 0.93 0.64 1u79A1 ILE 113 HD13 -0.75 -0.03 -0.12 -0.04 0.88 -0.06 1u79A1 PRO 114 HA -0.04 0.09 0.39 -0.51 4.44 4.37 1u79A1 PRO 114 HB2 -0.01 -0.00 -0.05 -0.04 2.28 2.17 1u79A1 PRO 114 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1u79A1 PRO 114 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.99 1u79A1 PRO 114 HG3 -0.02 0.14 0.04 -0.04 2.03 2.14 1u79A1 PRO 114 HD2 -0.04 -0.03 0.15 -0.04 3.68 3.71 1u79A1 PRO 114 HD3 -0.04 0.44 0.04 -0.04 3.65 4.05 1u79A1 PRO 115 HA -0.00 0.02 0.22 -0.51 4.44 4.17 1u79A1 PRO 115 HB2 -0.01 -0.06 0.02 -0.04 2.28 2.19 1u79A1 PRO 115 HB3 -0.00 0.34 0.08 -0.04 2.02 2.40 1u79A1 PRO 115 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 1u79A1 PRO 115 HG3 -0.02 0.19 -0.12 -0.04 2.03 2.05 1u79A1 PRO 115 HD2 -0.01 0.06 0.18 -0.04 3.68 3.86 1u79A1 PRO 115 HD3 -0.03 0.11 0.17 -0.04 3.65 3.86 1u79A1 ALA 116 H 0.01 0.53 0.12 -0.55 8.40 8.50 1u79A1 ALA 116 HA 0.01 -0.12 0.13 -0.75 4.34 3.60 1u79A1 ALA 116 HB3 0.00 0.04 -0.05 -0.04 1.41 1.36 1u79A1 SER 117 H 0.01 0.18 -0.20 -0.55 8.46 7.91 1u79A1 SER 117 HA 0.01 0.10 0.62 -0.75 4.49 4.47 1u79A1 SER 117 HB2 -0.01 -0.09 -0.02 -0.04 3.95 3.79 1u79A1 SER 117 HB3 -0.01 0.01 -0.12 -0.04 3.93 3.77 1u79A1 VAL 118 H 0.02 0.14 0.22 -0.55 8.24 8.06 1u79A1 VAL 118 HA 0.03 0.20 0.67 -0.75 4.13 4.27 1u79A1 VAL 118 HB 0.02 -0.07 0.13 -0.04 2.12 2.16 1u79A1 VAL 118 HG13 -0.00 0.01 -0.26 -0.04 0.97 0.67 1u79A1 VAL 118 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1u79A1 LEU 119 H 0.10 0.51 0.26 -0.55 8.37 8.69 1u79A1 LEU 119 HA 0.13 0.24 1.04 -0.75 4.35 5.00 1u79A1 LEU 119 HB2 0.35 -0.07 0.00 -0.04 1.64 1.88 1u79A1 LEU 119 HB3 0.20 0.02 -0.05 -0.04 1.64 1.77 1u79A1 LEU 119 HG 0.10 0.11 -0.17 -0.04 1.64 1.64 1u79A1 LEU 119 HD13 0.26 -0.03 -0.09 -0.04 0.93 1.02 1u79A1 LEU 119 HD23 -0.10 0.03 -0.31 -0.04 0.89 0.47 1u79A1 LEU 120 H 0.06 0.71 0.35 -0.55 8.37 8.95 1u79A1 LEU 120 HA 0.15 0.43 1.20 -0.75 4.35 5.37 1u79A1 LEU 120 HB2 0.05 0.04 0.09 -0.04 1.64 1.78 1u79A1 LEU 120 HB3 0.11 -0.00 -0.01 -0.04 1.64 1.70 1u79A1 LEU 120 HG 0.07 -0.07 -0.27 -0.04 1.64 1.32 1u79A1 LEU 120 HD13 0.11 0.01 -0.12 -0.04 0.93 0.88 1u79A1 LEU 120 HD23 0.14 0.02 -0.04 -0.04 0.89 0.98 1u79A1 PHE 121 H 0.33 0.58 0.39 -0.55 8.34 9.09 1u79A1 PHE 121 HA 0.18 0.37 1.19 -0.75 4.62 5.60 1u79A1 PHE 121 HB2 0.13 -0.02 0.02 -0.04 3.15 3.23 1u79A1 PHE 121 HB3 0.17 0.00 -0.14 -0.04 3.06 3.05 1u79A1 PHE 121 HD2 0.45 0.02 -0.28 -0.04 7.28 7.43 1u79A1 PHE 121 HE2 0.34 -0.02 -0.16 -0.04 7.38 7.50 1u79A1 PHE 121 HZ 0.40 -0.01 -0.12 -0.04 7.32 7.54 1u79A1 ASP 122 H 0.28 0.49 0.34 -0.55 8.40 8.97 1u79A1 ASP 122 HA 0.14 0.19 0.89 -0.75 4.63 5.10 1u79A1 ASP 122 HB2 0.14 -0.01 0.22 -0.04 2.71 3.02 1u79A1 ASP 122 HB3 0.14 -0.03 0.04 -0.04 2.70 2.81 1u79A1 ILE 123 H 0.07 1.01 0.34 -0.55 8.25 9.12 1u79A1 ILE 123 HA 0.10 0.21 1.18 -0.75 4.18 4.91 1u79A1 ILE 123 HB -0.14 0.03 0.08 -0.04 1.89 1.82 1u79A1 ILE 123 HG12 -0.36 -0.01 -0.22 -0.04 1.49 0.86 1u79A1 ILE 123 HG13 -0.14 0.01 -0.31 -0.04 1.21 0.73 1u79A1 ILE 123 HG23 -0.28 -0.01 -0.21 -0.04 0.93 0.38 1u79A1 ILE 123 HD13 -1.29 0.00 -0.16 -0.04 0.88 -0.61 1u79A1 GLU 124 H 0.15 0.69 0.27 -0.55 8.60 9.17 1u79A1 GLU 124 HA 0.11 0.36 1.03 -0.75 4.29 5.03 1u79A1 GLU 124 HB2 0.23 -0.12 0.19 -0.04 2.09 2.35 1u79A1 GLU 124 HB3 0.16 0.03 0.02 -0.04 1.99 2.17 1u79A1 GLU 124 HG2 0.12 0.10 -0.06 -0.04 2.34 2.46 1u79A1 GLU 124 HG3 0.15 -0.06 -0.35 -0.04 2.34 2.04 1u79A1 TYR 125 H 0.16 0.52 0.10 -0.55 8.29 8.52 1u79A1 TYR 125 HA -0.01 0.09 0.71 -0.75 4.56 4.60 1u79A1 TYR 125 HB2 -0.07 0.01 0.02 -0.04 3.06 2.97 1u79A1 TYR 125 HB3 -0.05 0.05 0.18 -0.04 2.98 3.12 1u79A1 TYR 125 HD2 -0.07 0.12 -0.26 -0.04 7.15 6.90 1u79A1 TYR 125 HE2 -0.09 0.09 -0.23 -0.04 6.85 6.57 1u79A1 ILE 126 H 0.12 0.44 0.38 -0.55 8.25 8.63 1u79A1 ILE 126 HA -0.04 0.05 0.48 -0.75 4.18 3.92 1u79A1 ILE 126 HB 0.02 0.07 0.03 -0.04 1.89 1.96 1u79A1 ILE 126 HG12 0.11 0.07 0.05 -0.04 1.49 1.68 1u79A1 ILE 126 HG13 0.09 -0.03 -0.08 -0.04 1.21 1.14 1u79A1 ILE 126 HG23 0.03 -0.00 -0.05 -0.04 0.93 0.87 1u79A1 ILE 126 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 1u79A1 GLY 127 H -0.18 0.26 0.12 -0.55 8.43 8.09 1u79A1 GLY 127 HA2 -0.82 -0.01 0.24 -0.51 4.01 2.91 1u79A1 GLY 127 HA3 -0.28 0.23 0.86 -0.51 4.01 4.31 1u79A1 LYS 128 H -0.07 0.12 0.15 -0.55 8.42 8.07 1u79A1 LYS 128 HA 0.02 0.10 0.62 -0.75 4.32 4.31 1u79A1 LYS 128 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1u79A1 LYS 128 HB3 0.00 -0.01 0.12 -0.04 1.79 1.86 1u79A1 LYS 128 HG2 -0.03 -0.04 0.13 -0.04 1.46 1.48 1u79A1 LYS 128 HG3 -0.02 0.02 -0.08 -0.04 1.46 1.35 1u79A1 LYS 128 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1u79A1 LYS 128 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1u79A1 LYS 128 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 1u79A1 LYS 128 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1u79A1 ALA 129 H -0.01 0.71 0.19 -0.55 8.40 8.73 1u79A1 ALA 129 HA 0.00 0.15 0.28 -0.75 4.34 4.01 1u79A1 ALA 129 HB3 -0.00 0.01 -0.15 -0.04 1.41 1.22