============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 7 1.000 -5.944 -20.049 1.291 -99.200 -91.000 PHE 30 1.000 0.410 16.078 -11.476 -99.200 -91.000 TYR 56 0.840 8.624 -11.354 -12.182 -99.200 -91.000 TYR 104 0.840 -4.352 15.874 -5.071 -99.200 -91.000 TRP 106 1.040 -8.244 10.531 -9.026 -99.200 -91.000 TRP6 106 1.020 -5.924 10.090 -9.408 -99.200 -91.000 TYR 116 0.840 -17.079 -7.231 -26.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpwA5 ALA 22 HA 0.00 -0.12 0.20 -0.75 4.34 3.66 1hpwA5 ALA 22 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 1hpwA5 LEU 23 H 0.00 0.02 0.12 -0.55 8.37 7.97 1hpwA5 LEU 23 HA 0.00 0.17 0.76 -0.75 4.35 4.53 1hpwA5 LEU 23 HB2 -0.00 -0.10 0.15 -0.04 1.64 1.64 1hpwA5 LEU 23 HB3 -0.00 0.10 0.03 -0.04 1.64 1.72 1hpwA5 LEU 23 HG -0.00 0.02 -0.06 -0.04 1.64 1.57 1hpwA5 LEU 23 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1hpwA5 LEU 23 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 1hpwA5 GLU 24 H 0.00 -0.09 0.07 -0.55 8.60 8.04 1hpwA5 GLU 24 HA 0.01 -0.05 0.35 -0.75 4.29 3.84 1hpwA5 GLU 24 HB2 0.01 0.28 -0.26 -0.04 2.09 2.08 1hpwA5 GLU 24 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1hpwA5 GLU 24 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1hpwA5 GLU 24 HG3 0.01 -0.10 -0.18 -0.04 2.34 2.02 1hpwA5 GLY 25 H 0.01 0.11 0.16 -0.55 8.43 8.17 1hpwA5 GLY 25 HA2 0.02 0.24 0.77 -0.51 4.01 4.53 1hpwA5 GLY 25 HA3 0.01 -0.01 0.31 -0.51 4.01 3.81 1hpwA5 THR 26 H 0.05 0.18 0.18 -0.55 8.28 8.13 1hpwA5 THR 26 HA 0.07 0.21 0.86 -0.75 4.39 4.77 1hpwA5 THR 26 HB 0.10 0.09 -0.09 -0.04 4.32 4.38 1hpwA5 THR 26 HG23 0.29 -0.01 -0.11 -0.04 1.22 1.35 1hpwA5 GLU 27 H 0.09 0.24 0.15 -0.55 8.60 8.53 1hpwA5 GLU 27 HA 0.13 0.08 0.95 -0.75 4.29 4.69 1hpwA5 GLU 27 HB2 0.05 -0.07 -0.03 -0.04 2.09 1.99 1hpwA5 GLU 27 HB3 0.05 0.03 0.00 -0.04 1.99 2.03 1hpwA5 GLU 27 HG2 0.02 0.04 0.08 -0.04 2.34 2.44 1hpwA5 GLU 27 HG3 0.02 0.04 0.24 -0.04 2.34 2.60 1hpwA5 PHE 28 H 0.26 0.03 0.14 -0.55 8.34 8.21 1hpwA5 PHE 28 HA -0.00 0.28 0.89 -0.75 4.62 5.04 1hpwA5 PHE 28 HB2 -0.00 -0.05 0.14 -0.04 3.15 3.19 1hpwA5 PHE 28 HB3 -0.00 0.09 0.00 -0.04 3.06 3.11 1hpwA5 PHE 28 HD2 -0.00 -0.07 -0.32 -0.04 7.28 6.85 1hpwA5 PHE 28 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 1hpwA5 PHE 28 HZ -0.00 0.02 -0.04 -0.04 7.32 7.27 1hpwA5 ALA 29 H 0.18 0.09 0.11 -0.55 8.40 8.24 1hpwA5 ALA 29 HA 0.05 0.17 0.52 -0.75 4.34 4.32 1hpwA5 ALA 29 HB3 0.06 0.06 -0.03 -0.04 1.41 1.46 1hpwA5 ARG 30 H 0.07 0.00 0.08 -0.55 8.46 8.06 1hpwA5 ARG 30 HA 0.03 0.25 0.69 -0.75 4.34 4.56 1hpwA5 ARG 30 HB2 0.04 -0.08 0.17 -0.04 1.90 1.99 1hpwA5 ARG 30 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 1hpwA5 ARG 30 HG2 0.02 0.09 0.03 -0.04 1.67 1.77 1hpwA5 ARG 30 HG3 0.03 -0.05 0.05 -0.04 1.67 1.65 1hpwA5 ARG 30 HD2 -0.00 0.05 0.03 -0.04 3.22 3.26 1hpwA5 ARG 30 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1hpwA5 ALA 31 H 0.03 0.04 -0.07 -0.55 8.40 7.86 1hpwA5 ALA 31 HA 0.01 0.15 0.51 -0.75 4.34 4.26 1hpwA5 ALA 31 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1hpwA5 GLN 32 H 0.01 0.81 0.03 -0.55 8.47 8.77 1hpwA5 GLN 32 HA 0.00 0.07 0.27 -0.75 4.36 3.95 1hpwA5 GLN 32 HB2 0.00 0.00 0.04 -0.04 2.15 2.15 1hpwA5 GLN 32 HB3 0.01 0.11 0.08 -0.04 2.02 2.18 1hpwA5 GLN 32 HG2 0.01 -0.15 0.19 -0.04 2.40 2.40 1hpwA5 GLN 32 HG3 0.00 0.02 -0.09 -0.04 2.39 2.28 1hpwA5 GLN 32 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1hpwA5 GLN 32 HE22 0.01 0.01 0.07 -0.04 7.69 7.73 1hpwA5 LEU 33 H 0.00 0.11 -0.26 -0.55 8.37 7.68 1hpwA5 LEU 33 HA -0.00 0.11 0.40 -0.75 4.35 4.10 1hpwA5 LEU 33 HB2 0.00 0.02 0.10 -0.04 1.64 1.72 1hpwA5 LEU 33 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1hpwA5 LEU 33 HG -0.01 -0.02 0.04 -0.04 1.64 1.62 1hpwA5 LEU 33 HD13 -0.00 0.02 0.02 -0.04 0.93 0.92 1hpwA5 LEU 33 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 1hpwA5 SER 34 H -0.00 0.14 -0.28 -0.55 8.46 7.76 1hpwA5 SER 34 HA -0.01 0.08 0.41 -0.75 4.49 4.22 1hpwA5 SER 34 HB2 -0.00 0.09 0.14 -0.04 3.95 4.14 1hpwA5 SER 34 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 1hpwA5 GLU 35 H -0.01 0.38 -0.08 -0.55 8.60 8.35 1hpwA5 GLU 35 HA -0.02 0.04 0.38 -0.75 4.29 3.94 1hpwA5 GLU 35 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 1hpwA5 GLU 35 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 1hpwA5 GLU 35 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.31 1hpwA5 GLU 35 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.30 1hpwA5 ALA 36 H -0.01 0.36 -0.56 -0.55 8.40 7.65 1hpwA5 ALA 36 HA -0.02 0.02 0.39 -0.75 4.34 3.97 1hpwA5 ALA 36 HB3 -0.01 0.07 0.13 -0.04 1.41 1.55 1hpwA5 MET 37 H -0.02 0.55 0.03 -0.55 8.47 8.48 1hpwA5 MET 37 HA -0.03 0.03 0.43 -0.75 4.52 4.19 1hpwA5 MET 37 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 1hpwA5 MET 37 HB3 -0.02 -0.02 0.07 -0.04 2.03 2.02 1hpwA5 MET 37 HG2 -0.02 -0.06 0.08 -0.04 2.63 2.59 1hpwA5 MET 37 HG3 -0.01 0.32 0.19 -0.04 2.56 3.01 1hpwA5 MET 37 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 1hpwA5 THR 38 H -0.02 0.51 -0.21 -0.55 8.28 8.01 1hpwA5 THR 38 HA -0.03 0.03 0.41 -0.75 4.39 4.04 1hpwA5 THR 38 HB -0.02 0.02 0.11 -0.04 4.32 4.39 1hpwA5 THR 38 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.11 1hpwA5 LEU 39 H -0.03 0.78 -0.15 -0.55 8.37 8.42 1hpwA5 LEU 39 HA -0.04 -0.01 0.46 -0.75 4.35 4.00 1hpwA5 LEU 39 HB2 -0.03 0.02 0.14 -0.04 1.64 1.73 1hpwA5 LEU 39 HB3 -0.03 0.11 0.15 -0.04 1.64 1.83 1hpwA5 LEU 39 HG -0.04 -0.07 0.05 -0.04 1.64 1.55 1hpwA5 LEU 39 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1hpwA5 LEU 39 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.61 1hpwA5 ALA 40 H -0.05 0.50 -0.32 -0.55 8.40 7.99 1hpwA5 ALA 40 HA -0.09 -0.02 0.39 -0.75 4.34 3.87 1hpwA5 ALA 40 HB3 -0.07 0.06 0.11 -0.04 1.41 1.47 1hpwA5 SER 41 H -0.07 0.50 -0.23 -0.55 8.46 8.11 1hpwA5 SER 41 HA -0.12 0.03 0.44 -0.75 4.49 4.08 1hpwA5 SER 41 HB2 -0.06 0.04 0.13 -0.04 3.95 4.02 1hpwA5 SER 41 HB3 -0.06 0.13 0.17 -0.04 3.93 4.12 1hpwA5 GLY 42 H -0.07 0.44 -0.09 -0.55 8.43 8.17 1hpwA5 GLY 42 HA2 -0.07 0.01 0.38 -0.51 4.01 3.83 1hpwA5 GLY 42 HA3 -0.06 0.08 0.30 -0.51 4.01 3.82 1hpwA5 LEU 43 H -0.11 0.48 -0.50 -0.55 8.37 7.70 1hpwA5 LEU 43 HA -0.09 -0.02 0.39 -0.75 4.35 3.88 1hpwA5 LEU 43 HB2 -0.10 0.22 0.15 -0.04 1.64 1.86 1hpwA5 LEU 43 HB3 -0.18 0.08 0.08 -0.04 1.64 1.58 1hpwA5 LEU 43 HG -0.11 -0.08 -0.07 -0.04 1.64 1.34 1hpwA5 LEU 43 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 1hpwA5 LEU 43 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1hpwA5 LYS 44 H -0.27 0.50 -0.14 -0.55 8.42 7.96 1hpwA5 LYS 44 HA -0.89 -0.02 0.38 -0.75 4.32 3.04 1hpwA5 LYS 44 HB2 -0.35 0.22 0.20 -0.04 1.87 1.90 1hpwA5 LYS 44 HB3 -0.57 -0.02 -0.04 -0.04 1.79 1.11 1hpwA5 LYS 44 HG2 -1.62 -0.07 0.02 -0.04 1.46 -0.24 1hpwA5 LYS 44 HG3 -0.56 0.07 0.05 -0.04 1.46 0.98 1hpwA5 LYS 44 HD2 -0.44 0.01 -0.02 -0.04 1.69 1.19 1hpwA5 LYS 44 HD3 -0.76 -0.03 -0.04 -0.04 1.68 0.80 1hpwA5 LYS 44 HE2 -0.15 -0.01 -0.03 -0.04 2.99 2.76 1hpwA5 LYS 44 HE3 -0.25 -0.02 -0.04 -0.04 2.99 2.64 1hpwA5 THR 45 H -0.16 0.43 -0.20 -0.55 8.28 7.80 1hpwA5 THR 45 HA -0.01 0.02 0.39 -0.75 4.39 4.04 1hpwA5 THR 45 HB -0.02 -0.02 0.02 -0.04 4.32 4.25 1hpwA5 THR 45 HG23 -0.06 0.04 0.00 -0.04 1.22 1.16 1hpwA5 LYS 46 H -0.08 0.48 -0.36 -0.55 8.42 7.91 1hpwA5 LYS 46 HA 0.00 0.04 0.43 -0.75 4.32 4.04 1hpwA5 LYS 46 HB2 -0.05 0.15 0.27 -0.04 1.87 2.19 1hpwA5 LYS 46 HB3 -0.01 -0.10 -0.00 -0.04 1.79 1.63 1hpwA5 LYS 46 HG2 -0.04 0.13 0.05 -0.04 1.46 1.56 1hpwA5 LYS 46 HG3 -0.04 -0.06 -0.07 -0.04 1.46 1.26 1hpwA5 LYS 46 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1hpwA5 LYS 46 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.56 1hpwA5 LYS 46 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1hpwA5 LYS 46 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.88 1hpwA5 VAL 47 H -0.04 0.71 0.06 -0.55 8.24 8.42 1hpwA5 VAL 47 HA 0.11 0.00 0.40 -0.75 4.13 3.88 1hpwA5 VAL 47 HB 0.04 0.01 0.07 -0.04 2.12 2.20 1hpwA5 VAL 47 HG13 -0.09 0.09 0.03 -0.04 0.97 0.95 1hpwA5 VAL 47 HG23 0.30 -0.03 -0.07 -0.04 0.95 1.11 1hpwA5 SER 48 H 0.16 0.48 -0.50 -0.55 8.46 8.05 1hpwA5 SER 48 HA 0.53 -0.07 0.37 -0.75 4.49 4.57 1hpwA5 SER 48 HB2 0.16 0.22 0.14 -0.04 3.95 4.43 1hpwA5 SER 48 HB3 0.22 -0.08 0.01 -0.04 3.93 4.04 1hpwA5 ASP 49 H 0.13 0.49 -0.45 -0.55 8.40 8.02 1hpwA5 ASP 49 HA 0.11 0.02 0.50 -0.75 4.63 4.51 1hpwA5 ASP 49 HB2 0.06 0.29 0.19 -0.04 2.71 3.21 1hpwA5 ASP 49 HB3 0.05 -0.01 -0.01 -0.04 2.70 2.69 1hpwA5 ILE 50 H 0.14 0.29 -0.25 -0.55 8.25 7.89 1hpwA5 ILE 50 HA 0.07 0.11 0.39 -0.75 4.18 3.99 1hpwA5 ILE 50 HB 0.16 0.16 0.16 -0.04 1.89 2.33 1hpwA5 ILE 50 HG12 0.09 0.15 0.10 -0.04 1.49 1.79 1hpwA5 ILE 50 HG13 0.08 -0.07 -0.02 -0.04 1.21 1.16 1hpwA5 ILE 50 HG23 0.08 -0.02 0.00 -0.04 0.93 0.96 1hpwA5 ILE 50 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.77 1hpwA5 PHE 51 H 0.28 0.34 -0.29 -0.55 8.34 8.12 1hpwA5 PHE 51 HA 0.03 0.30 0.74 -0.75 4.62 4.94 1hpwA5 PHE 51 HB2 0.03 -0.06 0.06 -0.04 3.15 3.14 1hpwA5 PHE 51 HB3 0.06 0.11 0.09 -0.04 3.06 3.28 1hpwA5 PHE 51 HD2 0.02 0.10 -0.21 -0.04 7.28 7.15 1hpwA5 PHE 51 HE2 -0.04 -0.07 -0.06 -0.04 7.38 7.17 1hpwA5 PHE 51 HZ -0.07 -0.03 -0.01 -0.04 7.32 7.18 1hpwA5 SER 52 H 0.23 0.31 -0.15 -0.55 8.46 8.30 1hpwA5 SER 52 HA 0.01 0.03 0.51 -0.75 4.49 4.28 1hpwA5 SER 52 HB2 0.15 0.09 0.24 -0.04 3.95 4.40 1hpwA5 SER 52 HB3 0.09 -0.01 0.02 -0.04 3.93 3.99 1hpwA5 GLN 53 H 0.02 0.54 -0.28 -0.55 8.47 8.21 1hpwA5 GLN 53 HA -0.00 0.01 0.37 -0.75 4.36 3.97 1hpwA5 GLN 53 HB2 -0.01 -0.14 -0.14 -0.04 2.15 1.82 1hpwA5 GLN 53 HB3 0.01 0.08 -0.12 -0.04 2.02 1.95 1hpwA5 GLN 53 HG2 0.03 0.07 0.18 -0.04 2.40 2.65 1hpwA5 GLN 53 HG3 -0.01 -0.10 -0.05 -0.04 2.39 2.19 1hpwA5 GLN 53 HE21 0.03 -0.11 0.14 -0.04 6.97 6.99 1hpwA5 GLN 53 HE22 0.01 -0.08 0.17 -0.04 7.69 7.75 1hpwA5 ASP 54 H -0.07 0.24 -0.07 -0.55 8.40 7.96 1hpwA5 ASP 54 HA -0.06 0.18 0.61 -0.75 4.63 4.60 1hpwA5 ASP 54 HB2 -0.06 0.04 0.03 -0.04 2.71 2.68 1hpwA5 ASP 54 HB3 -0.07 -0.00 0.08 -0.04 2.70 2.67 1hpwA5 GLY 55 H -0.20 0.14 -0.89 -0.55 8.43 6.94 1hpwA5 GLY 55 HA2 -0.54 0.10 0.33 -0.51 4.01 3.39 1hpwA5 GLY 55 HA3 -0.22 0.02 0.31 -0.51 4.01 3.62 1hpwA5 SER 56 H -0.31 0.10 -0.53 -0.55 8.46 7.19 1hpwA5 SER 56 HA -0.18 -0.10 0.42 -0.75 4.49 3.87 1hpwA5 SER 56 HB2 -0.10 0.18 -0.23 -0.04 3.95 3.76 1hpwA5 SER 56 HB3 -0.08 -0.01 -0.12 -0.04 3.93 3.68 1hpwA5 CYS 57 H -0.01 0.24 -0.10 -0.55 8.50 8.08 1hpwA5 CYS 57 HA 0.04 0.23 0.79 -0.75 4.58 4.88 1hpwA5 CYS 57 HB2 0.05 -0.22 -0.11 -0.04 2.97 2.65 1hpwA5 CYS 57 HB3 0.06 0.12 -0.20 -0.04 2.97 2.91 1hpwA5 PRO 58 HA 0.00 0.16 0.47 -0.51 4.44 4.56 1hpwA5 PRO 58 HB2 -0.00 -0.05 0.03 -0.04 2.28 2.22 1hpwA5 PRO 58 HB3 -0.01 0.06 0.04 -0.04 2.02 2.08 1hpwA5 PRO 58 HG2 -0.01 0.02 -0.12 -0.04 2.03 1.88 1hpwA5 PRO 58 HG3 -0.02 0.06 -0.06 -0.04 2.03 1.96 1hpwA5 PRO 58 HD2 -0.00 0.17 -0.07 -0.04 3.68 3.74 1hpwA5 PRO 58 HD3 -0.04 -0.01 -0.52 -0.04 3.65 3.05 1hpwA5 ALA 59 H 0.00 0.15 0.09 -0.55 8.40 8.10 1hpwA5 ALA 59 HA 0.01 0.29 0.88 -0.75 4.34 4.77 1hpwA5 ALA 59 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1hpwA5 ASN 60 H 0.01 0.31 0.04 -0.55 8.53 8.34 1hpwA5 ASN 60 HA 0.01 -0.00 0.42 -0.75 4.76 4.43 1hpwA5 ASN 60 HB2 0.01 -0.04 0.27 -0.04 2.88 3.08 1hpwA5 ASN 60 HB3 0.01 0.04 0.15 -0.04 2.79 2.94 1hpwA5 ASN 60 HD21 0.01 -0.14 -0.20 -0.04 7.03 6.66 1hpwA5 ASN 60 HD22 0.01 0.36 -0.13 -0.04 7.74 7.94 1hpwA5 THR 61 H 0.01 0.66 0.24 -0.55 8.28 8.63 1hpwA5 THR 61 HA 0.01 0.22 0.79 -0.75 4.39 4.65 1hpwA5 THR 61 HB 0.01 0.03 0.04 -0.04 4.32 4.35 1hpwA5 THR 61 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.00 1hpwA5 ALA 62 H 0.00 0.06 0.12 -0.55 8.40 8.03 1hpwA5 ALA 62 HA 0.00 0.30 0.85 -0.75 4.34 4.73 1hpwA5 ALA 62 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1hpwA5 ALA 63 H 0.00 0.11 -0.38 -0.55 8.40 7.58 1hpwA5 ALA 63 HA 0.00 0.17 0.77 -0.75 4.34 4.53 1hpwA5 ALA 63 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.35 1hpwA5 THR 64 H 0.00 0.04 0.01 -0.55 8.28 7.79 1hpwA5 THR 64 HA -0.00 0.02 0.19 -0.75 4.39 3.85 1hpwA5 THR 64 HB 0.00 0.20 0.11 -0.04 4.32 4.59 1hpwA5 THR 64 HG23 -0.00 0.03 0.02 -0.04 1.22 1.22 1hpwA5 ALA 65 H -0.00 -0.14 -0.35 -0.55 8.40 7.36 1hpwA5 ALA 65 HA 0.00 0.27 0.73 -0.75 4.34 4.58 1hpwA5 ALA 65 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1hpwA5 GLY 66 H -0.00 0.04 0.05 -0.55 8.43 7.98 1hpwA5 GLY 66 HA2 -0.00 0.30 0.84 -0.51 4.01 4.64 1hpwA5 GLY 66 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 1hpwA5 ILE 67 H -0.00 0.08 -0.27 -0.55 8.25 7.51 1hpwA5 ILE 67 HA -0.00 0.27 0.88 -0.75 4.18 4.58 1hpwA5 ILE 67 HB -0.00 -0.07 -0.03 -0.04 1.89 1.74 1hpwA5 ILE 67 HG12 -0.00 0.10 -0.03 -0.04 1.49 1.51 1hpwA5 ILE 67 HG13 -0.00 0.12 -0.42 -0.04 1.21 0.86 1hpwA5 ILE 67 HG23 -0.00 -0.02 0.12 -0.04 0.93 0.98 1hpwA5 ILE 67 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.87 1hpwA5 GLU 68 H -0.00 -0.05 0.19 -0.55 8.60 8.19 1hpwA5 GLU 68 HA -0.00 0.32 0.89 -0.75 4.29 4.74 1hpwA5 GLU 68 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 1hpwA5 GLU 68 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 1hpwA5 GLU 68 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.24 1hpwA5 GLU 68 HG3 -0.00 0.22 -0.45 -0.04 2.34 2.07 1hpwA5 LYS 69 H 0.00 -0.02 0.20 -0.55 8.42 8.04 1hpwA5 LYS 69 HA 0.01 0.24 0.55 -0.75 4.32 4.37 1hpwA5 LYS 69 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1hpwA5 LYS 69 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 1hpwA5 LYS 69 HG2 0.01 0.05 -0.07 -0.04 1.46 1.40 1hpwA5 LYS 69 HG3 0.00 -0.05 0.05 -0.04 1.46 1.43 1hpwA5 LYS 69 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1hpwA5 LYS 69 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1hpwA5 LYS 69 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1hpwA5 LYS 69 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1hpwA5 ASP 70 H 0.00 -0.11 -0.15 -0.55 8.40 7.59 1hpwA5 ASP 70 HA 0.00 0.09 0.34 -0.75 4.63 4.31 1hpwA5 ASP 70 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 1hpwA5 ASP 70 HB3 0.00 -0.07 -0.07 -0.04 2.70 2.52 1hpwA5 THR 71 H 0.00 0.17 -0.47 -0.55 8.28 7.43 1hpwA5 THR 71 HA 0.01 0.09 0.72 -0.75 4.39 4.46 1hpwA5 THR 71 HB 0.00 0.10 -0.13 -0.04 4.32 4.25 1hpwA5 THR 71 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1hpwA5 ASP 72 H 0.01 0.06 -0.04 -0.55 8.40 7.88 1hpwA5 ASP 72 HA -0.00 0.25 0.67 -0.75 4.63 4.80 1hpwA5 ASP 72 HB2 0.01 -0.08 0.11 -0.04 2.71 2.71 1hpwA5 ASP 72 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.68 1hpwA5 ILE 73 H -0.00 0.01 0.09 -0.55 8.25 7.80 1hpwA5 ILE 73 HA -0.02 -0.08 0.29 -0.75 4.18 3.62 1hpwA5 ILE 73 HB -0.02 0.14 -0.05 -0.04 1.89 1.92 1hpwA5 ILE 73 HG12 0.00 -0.19 0.21 -0.04 1.49 1.47 1hpwA5 ILE 73 HG13 0.00 -0.15 0.07 -0.04 1.21 1.09 1hpwA5 ILE 73 HG23 -0.02 0.01 0.09 -0.04 0.93 0.97 1hpwA5 ILE 73 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1hpwA5 ASN 74 H -0.03 0.01 -0.11 -0.55 8.53 7.86 1hpwA5 ASN 74 HA -0.06 0.25 0.98 -0.75 4.76 5.17 1hpwA5 ASN 74 HB2 -0.04 -0.03 -0.03 -0.04 2.88 2.74 1hpwA5 ASN 74 HB3 -0.03 0.15 -0.06 -0.04 2.79 2.81 1hpwA5 ASN 74 HD21 -0.02 0.16 -0.28 -0.04 7.03 6.86 1hpwA5 ASN 74 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 1hpwA5 GLY 75 H -0.09 0.25 0.18 -0.55 8.43 8.22 1hpwA5 GLY 75 HA2 -0.05 0.05 0.31 -0.51 4.01 3.81 1hpwA5 GLY 75 HA3 -0.05 0.16 0.74 -0.51 4.01 4.34 1hpwA5 LYS 76 H -0.03 0.19 0.08 -0.55 8.42 8.10 1hpwA5 LYS 76 HA -0.14 0.17 0.62 -0.75 4.32 4.21 1hpwA5 LYS 76 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 1hpwA5 LYS 76 HB3 0.04 0.05 0.21 -0.04 1.79 2.05 1hpwA5 LYS 76 HG2 0.21 0.07 0.07 -0.04 1.46 1.77 1hpwA5 LYS 76 HG3 0.10 0.00 0.06 -0.04 1.46 1.58 1hpwA5 LYS 76 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 1hpwA5 LYS 76 HD3 0.06 0.03 0.06 -0.04 1.68 1.79 1hpwA5 LYS 76 HE2 0.05 -0.00 0.02 -0.04 2.99 3.02 1hpwA5 LYS 76 HE3 0.11 0.03 0.02 -0.04 2.99 3.11 1hpwA5 TYR 77 H -0.35 0.57 -0.29 -0.55 8.29 7.67 1hpwA5 TYR 77 HA 0.00 0.04 0.25 -0.75 4.56 4.10 1hpwA5 TYR 77 HB2 0.00 0.29 0.06 -0.04 3.06 3.36 1hpwA5 TYR 77 HB3 0.00 -0.03 0.16 -0.04 2.98 3.07 1hpwA5 TYR 77 HD2 0.00 0.03 -0.15 -0.04 7.15 7.00 1hpwA5 TYR 77 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.80 1hpwA5 VAL 78 H 0.00 -0.07 -0.54 -0.55 8.24 7.09 1hpwA5 VAL 78 HA 0.05 0.59 0.82 -0.75 4.13 4.84 1hpwA5 VAL 78 HB 0.03 0.18 -0.11 -0.04 2.12 2.18 1hpwA5 VAL 78 HG13 -0.00 -0.06 -0.08 -0.04 0.97 0.78 1hpwA5 VAL 78 HG23 0.01 -0.03 0.10 -0.04 0.95 0.99 1hpwA5 ALA 79 H 0.01 0.18 -0.29 -0.55 8.40 7.76 1hpwA5 ALA 79 HA 0.00 0.34 0.70 -0.75 4.34 4.63 1hpwA5 ALA 79 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.34 1hpwA5 LYS 80 H 0.01 0.53 0.12 -0.55 8.42 8.52 1hpwA5 LYS 80 HA 0.01 0.16 0.80 -0.75 4.32 4.53 1hpwA5 LYS 80 HB2 0.03 -0.04 -0.29 -0.04 1.87 1.53 1hpwA5 LYS 80 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1hpwA5 LYS 80 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 1hpwA5 LYS 80 HG3 0.03 0.07 0.03 -0.04 1.46 1.54 1hpwA5 LYS 80 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 1hpwA5 LYS 80 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.53 1hpwA5 LYS 80 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 1hpwA5 LYS 80 HE3 0.02 0.03 -0.11 -0.04 2.99 2.88 1hpwA5 VAL 81 H 0.00 0.13 0.19 -0.55 8.24 8.02 1hpwA5 VAL 81 HA 0.01 0.50 1.24 -0.75 4.13 5.13 1hpwA5 VAL 81 HB 0.01 -0.18 0.08 -0.04 2.12 1.99 1hpwA5 VAL 81 HG13 0.02 0.05 -0.11 -0.04 0.97 0.88 1hpwA5 VAL 81 HG23 -0.00 -0.02 -0.08 -0.04 0.95 0.80 1hpwA5 THR 82 H 0.02 0.41 0.31 -0.55 8.28 8.47 1hpwA5 THR 82 HA 0.02 0.03 0.66 -0.75 4.39 4.35 1hpwA5 THR 82 HB 0.02 0.04 0.01 -0.04 4.32 4.35 1hpwA5 THR 82 HG23 0.02 0.06 0.16 -0.04 1.22 1.42 1hpwA5 THR 83 H 0.02 0.09 0.24 -0.55 8.28 8.08 1hpwA5 THR 83 HA 0.05 0.07 0.74 -0.75 4.39 4.50 1hpwA5 THR 83 HB 0.03 -0.10 0.06 -0.04 4.32 4.26 1hpwA5 THR 83 HG23 0.05 0.06 0.01 -0.04 1.22 1.31 1hpwA5 GLY 84 H 0.06 0.14 0.14 -0.55 8.43 8.23 1hpwA5 GLY 84 HA2 0.03 0.13 0.51 -0.51 4.01 4.17 1hpwA5 GLY 84 HA3 0.03 0.12 0.41 -0.51 4.01 4.07 1hpwA5 GLY 85 H 0.03 0.17 0.23 -0.55 8.43 8.32 1hpwA5 GLY 85 HA2 0.03 0.03 0.40 -0.51 4.01 3.96 1hpwA5 GLY 85 HA3 0.05 0.05 1.16 -0.51 4.01 4.75 1hpwA5 THR 86 H 0.03 0.31 0.17 -0.55 8.28 8.24 1hpwA5 THR 86 HA 0.02 0.17 0.78 -0.75 4.39 4.61 1hpwA5 THR 86 HB 0.02 -0.03 0.19 -0.04 4.32 4.46 1hpwA5 THR 86 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1hpwA5 ALA 87 H 0.04 0.17 0.07 -0.55 8.40 8.13 1hpwA5 ALA 87 HA 0.04 0.26 0.61 -0.75 4.34 4.49 1hpwA5 ALA 87 HB3 0.11 0.03 -0.22 -0.04 1.41 1.29 1hpwA5 ALA 88 H 0.10 -0.05 -0.14 -0.55 8.40 7.76 1hpwA5 ALA 88 HA -0.01 0.11 0.46 -0.75 4.34 4.15 1hpwA5 ALA 88 HB3 0.00 0.05 0.05 -0.04 1.41 1.48 1hpwA5 ALA 89 H 0.09 0.18 0.10 -0.55 8.40 8.22 1hpwA5 ALA 89 HA 0.23 -0.01 0.31 -0.75 4.34 4.12 1hpwA5 ALA 89 HB3 0.02 0.10 0.11 -0.04 1.41 1.60 1hpwA5 SER 90 H 0.19 -0.15 -0.28 -0.55 8.46 7.66 1hpwA5 SER 90 HA -0.02 0.23 0.52 -0.75 4.49 4.45 1hpwA5 SER 90 HB2 0.01 0.21 -0.29 -0.04 3.95 3.84 1hpwA5 SER 90 HB3 0.01 -0.08 -0.12 -0.04 3.93 3.71 1hpwA5 GLY 91 H -0.05 0.09 -0.09 -0.55 8.43 7.84 1hpwA5 GLY 91 HA2 -0.61 0.02 0.27 -0.51 4.01 3.17 1hpwA5 GLY 91 HA3 -0.33 -0.42 0.35 -0.51 4.01 3.10 1hpwA5 GLY 92 H 0.01 -0.04 -0.01 -0.55 8.43 7.85 1hpwA5 GLY 92 HA2 -0.03 0.24 0.52 -0.51 4.01 4.24 1hpwA5 GLY 92 HA3 0.02 0.08 0.22 -0.51 4.01 3.83 1hpwA5 CYS 93 H -0.00 0.19 0.18 -0.55 8.50 8.32 1hpwA5 CYS 93 HA 0.10 0.29 1.06 -0.75 4.58 5.28 1hpwA5 CYS 93 HB2 0.21 -0.16 0.18 -0.04 2.97 3.15 1hpwA5 CYS 93 HB3 0.17 0.05 -0.01 -0.04 2.97 3.14 1hpwA5 THR 94 H 0.06 0.40 0.19 -0.55 8.28 8.38 1hpwA5 THR 94 HA 0.07 0.21 0.98 -0.75 4.39 4.90 1hpwA5 THR 94 HB 0.04 0.04 -0.04 -0.04 4.32 4.32 1hpwA5 THR 94 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1hpwA5 ILE 95 H 0.10 0.27 0.17 -0.55 8.25 8.24 1hpwA5 ILE 95 HA 0.06 0.19 0.84 -0.75 4.18 4.52 1hpwA5 ILE 95 HB 0.11 -0.07 0.08 -0.04 1.89 1.97 1hpwA5 ILE 95 HG12 0.11 -0.03 0.01 -0.04 1.49 1.53 1hpwA5 ILE 95 HG13 0.08 -0.02 0.04 -0.04 1.21 1.28 1hpwA5 ILE 95 HG23 0.05 0.05 -0.10 -0.04 0.93 0.89 1hpwA5 ILE 95 HD13 0.16 -0.02 -0.22 -0.04 0.88 0.76 1hpwA5 VAL 96 H 0.04 0.46 0.26 -0.55 8.24 8.45 1hpwA5 VAL 96 HA 0.02 0.15 1.11 -0.75 4.13 4.65 1hpwA5 VAL 96 HB 0.02 0.03 -0.12 -0.04 2.12 2.00 1hpwA5 VAL 96 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 1hpwA5 VAL 96 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 1hpwA5 ALA 97 H 0.01 0.81 0.46 -0.55 8.40 9.13 1hpwA5 ALA 97 HA 0.01 0.13 1.07 -0.75 4.34 4.79 1hpwA5 ALA 97 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 1hpwA5 THR 98 H 0.00 0.09 0.19 -0.55 8.28 8.02 1hpwA5 THR 98 HA 0.00 0.20 1.04 -0.75 4.39 4.87 1hpwA5 THR 98 HB 0.01 -0.10 -0.02 -0.04 4.32 4.18 1hpwA5 THR 98 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 1hpwA5 MET 99 H 0.01 0.52 0.26 -0.55 8.47 8.72 1hpwA5 MET 99 HA 0.01 0.18 0.63 -0.75 4.52 4.60 1hpwA5 MET 99 HB2 0.00 -0.18 0.19 -0.04 2.15 2.12 1hpwA5 MET 99 HB3 0.01 0.02 0.05 -0.04 2.03 2.06 1hpwA5 MET 99 HG2 -0.00 0.21 0.05 -0.04 2.63 2.85 1hpwA5 MET 99 HG3 -0.00 -0.08 -0.64 -0.04 2.56 1.79 1hpwA5 MET 99 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 1hpwA5 LYS 100 H 0.03 0.24 -0.12 -0.55 8.42 8.02 1hpwA5 LYS 100 HA 0.02 0.00 1.06 -0.75 4.32 4.65 1hpwA5 LYS 100 HB2 0.06 0.09 -0.01 -0.04 1.87 1.96 1hpwA5 LYS 100 HB3 0.03 0.10 0.06 -0.04 1.79 1.94 1hpwA5 LYS 100 HG2 0.02 -0.13 -0.66 -0.04 1.46 0.65 1hpwA5 LYS 100 HG3 0.03 0.02 -0.17 -0.04 1.46 1.30 1hpwA5 LYS 100 HD2 0.02 0.06 0.08 -0.04 1.69 1.81 1hpwA5 LYS 100 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1hpwA5 LYS 100 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 1hpwA5 LYS 100 HE3 0.02 0.03 -0.03 -0.04 2.99 2.98 1hpwA5 ALA 101 H 0.02 0.23 0.18 -0.55 8.40 8.28 1hpwA5 ALA 101 HA 0.02 0.19 0.30 -0.75 4.34 4.10 1hpwA5 ALA 101 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 1hpwA5 SER 102 H 0.02 -0.14 -0.49 -0.55 8.46 7.31 1hpwA5 SER 102 HA 0.03 0.15 0.46 -0.75 4.49 4.38 1hpwA5 SER 102 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1hpwA5 SER 102 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 1hpwA5 ASP 103 H 0.02 -0.11 0.14 -0.55 8.40 7.90 1hpwA5 ASP 103 HA 0.02 0.27 0.90 -0.75 4.63 5.07 1hpwA5 ASP 103 HB2 0.03 -0.02 0.00 -0.04 2.71 2.69 1hpwA5 ASP 103 HB3 0.03 0.05 -0.07 -0.04 2.70 2.67 1hpwA5 VAL 104 H 0.01 -0.18 0.12 -0.55 8.24 7.64 1hpwA5 VAL 104 HA 0.01 0.03 0.34 -0.75 4.13 3.75 1hpwA5 VAL 104 HB 0.01 -0.12 0.17 -0.04 2.12 2.13 1hpwA5 VAL 104 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 1hpwA5 VAL 104 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1hpwA5 ALA 105 H 0.01 -0.04 0.12 -0.55 8.40 7.95 1hpwA5 ALA 105 HA 0.01 0.03 0.29 -0.75 4.34 3.92 1hpwA5 ALA 105 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1hpwA5 THR 106 H 0.01 0.01 0.10 -0.55 8.28 7.86 1hpwA5 THR 106 HA 0.01 -0.03 0.43 -0.75 4.39 4.04 1hpwA5 THR 106 HB 0.01 0.25 0.20 -0.04 4.32 4.73 1hpwA5 THR 106 HG23 0.01 -0.04 0.08 -0.04 1.22 1.22 1hpwA5 PRO 107 HA 0.01 0.23 0.29 -0.51 4.44 4.46 1hpwA5 PRO 107 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 1hpwA5 PRO 107 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 1hpwA5 PRO 107 HG2 0.00 0.02 0.05 -0.04 2.03 2.07 1hpwA5 PRO 107 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1hpwA5 PRO 107 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 1hpwA5 PRO 107 HD3 0.01 0.07 0.16 -0.04 3.65 3.85 1hpwA5 LEU 108 H 0.01 0.05 -0.16 -0.55 8.37 7.72 1hpwA5 LEU 108 HA 0.00 0.07 0.40 -0.75 4.35 4.07 1hpwA5 LEU 108 HB2 0.01 -0.01 0.09 -0.04 1.64 1.68 1hpwA5 LEU 108 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1hpwA5 LEU 108 HG 0.00 0.02 0.04 -0.04 1.64 1.66 1hpwA5 LEU 108 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 1hpwA5 LEU 108 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 1hpwA5 ARG 109 H 0.01 0.22 -0.21 -0.55 8.46 7.92 1hpwA5 ARG 109 HA 0.01 -0.25 0.46 -0.75 4.34 3.81 1hpwA5 ARG 109 HB2 0.01 0.10 0.15 -0.04 1.90 2.12 1hpwA5 ARG 109 HB3 0.01 0.18 0.03 -0.04 1.80 1.98 1hpwA5 ARG 109 HG2 0.01 -0.13 -0.28 -0.04 1.67 1.23 1hpwA5 ARG 109 HG3 0.01 0.06 -0.29 -0.04 1.67 1.40 1hpwA5 ARG 109 HD2 0.01 -0.01 -0.13 -0.04 3.22 3.05 1hpwA5 ARG 109 HD3 0.01 0.03 -0.10 -0.04 3.22 3.11 1hpwA5 GLY 110 H 0.01 0.10 -0.06 -0.55 8.43 7.93 1hpwA5 GLY 110 HA2 0.01 0.15 0.37 -0.51 4.01 4.03 1hpwA5 GLY 110 HA3 0.01 -0.10 0.33 -0.51 4.01 3.74 1hpwA5 LYS 111 H 0.00 0.28 0.29 -0.55 8.42 8.45 1hpwA5 LYS 111 HA -0.00 0.07 0.29 -0.75 4.32 3.92 1hpwA5 LYS 111 HB2 -0.00 -0.06 -0.32 -0.04 1.87 1.44 1hpwA5 LYS 111 HB3 -0.01 0.11 0.23 -0.04 1.79 2.08 1hpwA5 LYS 111 HG2 -0.00 0.19 0.32 -0.04 1.46 1.93 1hpwA5 LYS 111 HG3 -0.01 -0.28 0.27 -0.04 1.46 1.41 1hpwA5 LYS 111 HD2 -0.02 -0.15 0.22 -0.04 1.69 1.70 1hpwA5 LYS 111 HD3 -0.01 -0.03 0.35 -0.04 1.68 1.96 1hpwA5 LYS 111 HE2 -0.00 0.04 0.06 -0.04 2.99 3.05 1hpwA5 LYS 111 HE3 -0.01 -0.11 0.08 -0.04 2.99 2.91 1hpwA5 THR 112 H -0.01 0.44 0.24 -0.55 8.28 8.40 1hpwA5 THR 112 HA -0.00 0.19 1.16 -0.75 4.39 4.98 1hpwA5 THR 112 HB 0.00 0.08 0.05 -0.04 4.32 4.41 1hpwA5 THR 112 HG23 0.00 -0.03 -0.16 -0.04 1.22 0.99 1hpwA5 LEU 113 H -0.00 1.06 0.37 -0.55 8.37 9.26 1hpwA5 LEU 113 HA -0.01 -0.08 0.93 -0.75 4.35 4.44 1hpwA5 LEU 113 HB2 -0.01 -0.01 -0.18 -0.04 1.64 1.39 1hpwA5 LEU 113 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.58 1hpwA5 LEU 113 HG -0.01 -0.02 -0.05 -0.04 1.64 1.52 1hpwA5 LEU 113 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1hpwA5 LEU 113 HD23 -0.02 -0.01 -0.34 -0.04 0.89 0.48 1hpwA5 THR 114 H 0.00 0.59 0.29 -0.55 8.28 8.62 1hpwA5 THR 114 HA 0.02 0.14 1.21 -0.75 4.39 5.01 1hpwA5 THR 114 HB 0.02 0.07 0.16 -0.04 4.32 4.52 1hpwA5 THR 114 HG23 0.03 0.01 -0.09 -0.04 1.22 1.14 1hpwA5 LEU 115 H 0.05 0.61 0.35 -0.55 8.37 8.83 1hpwA5 LEU 115 HA 0.08 0.22 0.97 -0.75 4.35 4.86 1hpwA5 LEU 115 HB2 0.04 -0.03 -0.03 -0.04 1.64 1.57 1hpwA5 LEU 115 HB3 0.17 -0.02 0.09 -0.04 1.64 1.83 1hpwA5 LEU 115 HG 0.04 -0.00 0.05 -0.04 1.64 1.69 1hpwA5 LEU 115 HD13 -0.04 0.01 -0.27 -0.04 0.93 0.60 1hpwA5 LEU 115 HD23 -0.17 0.00 -0.07 -0.04 0.89 0.61 1hpwA5 THR 116 H 0.27 0.12 0.28 -0.55 8.28 8.40 1hpwA5 THR 116 HA 0.13 0.34 0.87 -0.75 4.39 4.98 1hpwA5 THR 116 HB 0.07 -0.09 -0.07 -0.04 4.32 4.19 1hpwA5 THR 116 HG23 0.01 0.03 -0.32 -0.04 1.22 0.90 1hpwA5 LEU 117 H -0.00 0.46 0.24 -0.55 8.37 8.51 1hpwA5 LEU 117 HA -0.61 0.31 0.91 -0.75 4.35 4.20 1hpwA5 LEU 117 HB2 -0.14 0.12 0.12 -0.04 1.64 1.69 1hpwA5 LEU 117 HB3 -0.47 -0.24 0.10 -0.04 1.64 0.99 1hpwA5 LEU 117 HG -1.21 0.16 0.14 -0.04 1.64 0.68 1hpwA5 LEU 117 HD13 -0.12 0.03 -0.01 -0.04 0.93 0.78 1hpwA5 LEU 117 HD23 -0.99 -0.05 -0.01 -0.04 0.89 -0.21 1hpwA5 GLY 118 H -0.48 0.28 -0.18 -0.55 8.43 7.50 1hpwA5 GLY 118 HA2 -0.24 0.13 0.61 -0.51 4.01 4.00 1hpwA5 GLY 118 HA3 -0.17 0.16 0.22 -0.51 4.01 3.72 1hpwA5 ASN 119 H -0.38 -0.10 0.06 -0.55 8.53 7.56 1hpwA5 ASN 119 HA -0.21 0.44 0.76 -0.75 4.76 5.00 1hpwA5 ASN 119 HB2 -0.31 -0.04 -0.11 -0.04 2.88 2.38 1hpwA5 ASN 119 HB3 -0.36 -0.02 -0.22 -0.04 2.79 2.15 1hpwA5 ASN 119 HD21 -0.55 -0.29 -0.14 -0.04 7.03 6.01 1hpwA5 ASN 119 HD22 -0.60 0.17 -0.06 -0.04 7.74 7.21 1hpwA5 ALA 120 H -0.23 -0.01 -0.19 -0.55 8.40 7.42 1hpwA5 ALA 120 HA -0.10 0.12 0.12 -0.75 4.34 3.73 1hpwA5 ALA 120 HB3 -0.09 0.06 -0.00 -0.04 1.41 1.33 1hpwA5 ASP 121 H -0.31 -0.13 -0.24 -0.55 8.40 7.18 1hpwA5 ASP 121 HA -0.17 -0.02 0.21 -0.75 4.63 3.90 1hpwA5 ASP 121 HB2 0.24 -0.43 -0.38 -0.04 2.71 2.09 1hpwA5 ASP 121 HB3 0.03 0.58 -0.04 -0.04 2.70 3.22 1hpwA5 LYS 122 H -0.22 -0.09 -0.75 -0.55 8.42 6.81 1hpwA5 LYS 122 HA -0.16 0.00 0.28 -0.75 4.32 3.69 1hpwA5 LYS 122 HB2 -0.06 0.23 -0.32 -0.04 1.87 1.68 1hpwA5 LYS 122 HB3 -0.07 0.03 0.05 -0.04 1.79 1.76 1hpwA5 LYS 122 HG2 -0.03 -0.00 0.09 -0.04 1.46 1.47 1hpwA5 LYS 122 HG3 -0.05 -0.08 0.13 -0.04 1.46 1.42 1hpwA5 LYS 122 HD2 -0.06 -0.09 0.13 -0.04 1.69 1.63 1hpwA5 LYS 122 HD3 -0.03 0.14 0.18 -0.04 1.68 1.93 1hpwA5 LYS 122 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.95 1hpwA5 LYS 122 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 1hpwA5 GLY 123 H -0.27 -0.18 -0.03 -0.55 8.43 7.40 1hpwA5 GLY 123 HA2 -0.09 0.24 0.85 -0.51 4.01 4.51 1hpwA5 GLY 123 HA3 -0.13 0.29 0.44 -0.51 4.01 4.11 1hpwA5 SER 124 H -0.15 0.09 -0.13 -0.55 8.46 7.72 1hpwA5 SER 124 HA 0.08 -0.00 0.27 -0.75 4.49 4.09 1hpwA5 SER 124 HB2 0.02 -0.04 -0.08 -0.04 3.95 3.80 1hpwA5 SER 124 HB3 0.00 0.32 0.11 -0.04 3.93 4.32 1hpwA5 TYR 125 H -0.41 -0.24 -0.37 -0.55 8.29 6.73 1hpwA5 TYR 125 HA -0.34 -0.21 0.30 -0.75 4.56 3.56 1hpwA5 TYR 125 HB2 -0.03 0.31 0.03 -0.04 3.06 3.33 1hpwA5 TYR 125 HB3 -0.27 -0.01 0.05 -0.04 2.98 2.71 1hpwA5 TYR 125 HD2 -0.12 0.03 -0.26 -0.04 7.15 6.75 1hpwA5 TYR 125 HE2 0.02 0.04 -0.06 -0.04 6.85 6.81 1hpwA5 THR 126 H -0.65 0.08 0.14 -0.55 8.28 7.29 1hpwA5 THR 126 HA -0.14 0.20 0.53 -0.75 4.39 4.22 1hpwA5 THR 126 HB -0.23 0.03 -0.13 -0.04 4.32 3.94 1hpwA5 THR 126 HG23 -0.04 0.00 0.13 -0.04 1.22 1.27 1hpwA5 TRP 127 H 0.03 0.29 0.19 -0.55 7.97 7.94 1hpwA5 TRP 127 HA -0.01 0.35 0.91 -0.75 4.62 5.11 1hpwA5 TRP 127 HB2 -0.00 -0.01 -0.03 -0.04 3.23 3.14 1hpwA5 TRP 127 HB3 -0.00 -0.05 0.01 -0.04 3.23 3.15 1hpwA5 TRP 127 HD1 0.01 0.01 -0.24 -0.04 7.22 6.96 1hpwA5 TRP 127 HE1 -0.00 0.02 -0.13 -0.04 10.20 10.05 1hpwA5 TRP 127 HE3 -0.00 0.08 0.05 -0.04 7.59 7.67 1hpwA5 TRP 127 HZ2 -0.03 -0.01 -0.04 -0.04 7.44 7.32 1hpwA5 TRP 127 HZ3 0.02 -0.06 -0.20 -0.04 7.13 6.85 1hpwA5 TRP 127 HH2 0.03 -0.05 -0.07 -0.04 7.19 7.05 1hpwA5 ALA 128 H 0.29 0.45 0.23 -0.55 8.40 8.81 1hpwA5 ALA 128 HA 0.09 0.16 0.92 -0.75 4.34 4.76 1hpwA5 ALA 128 HB3 0.05 0.01 -0.07 -0.04 1.41 1.36 1hpwA5 CYS 129 H 0.08 0.18 0.10 -0.55 8.50 8.31 1hpwA5 CYS 129 HA 0.05 0.07 0.66 -0.75 4.58 4.61 1hpwA5 CYS 129 HB2 0.03 0.03 0.08 -0.04 2.97 3.07 1hpwA5 CYS 129 HB3 0.03 0.02 0.09 -0.04 2.97 3.07 1hpwA5 THR 130 H 0.02 0.26 0.25 -0.55 8.28 8.27 1hpwA5 THR 130 HA 0.01 0.00 0.51 -0.75 4.39 4.16 1hpwA5 THR 130 HB 0.03 0.04 -0.09 -0.04 4.32 4.25 1hpwA5 THR 130 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1hpwA5 SER 131 H -0.00 0.03 0.15 -0.55 8.46 8.10 1hpwA5 SER 131 HA -0.01 -0.09 0.78 -0.75 4.49 4.42 1hpwA5 SER 131 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1hpwA5 SER 131 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 1hpwA5 ASN 132 H -0.01 0.30 0.38 -0.55 8.53 8.65 1hpwA5 ASN 132 HA -0.03 0.10 0.64 -0.75 4.76 4.71 1hpwA5 ASN 132 HB2 -0.02 -0.02 -0.08 -0.04 2.88 2.72 1hpwA5 ASN 132 HB3 -0.01 0.05 0.08 -0.04 2.79 2.87 1hpwA5 ASN 132 HD21 -0.03 -0.02 0.06 -0.04 7.03 7.00 1hpwA5 ASN 132 HD22 -0.01 -0.03 0.08 -0.04 7.74 7.74 1hpwA5 ALA 133 H -0.02 0.19 -0.03 -0.55 8.40 7.99 1hpwA5 ALA 133 HA -0.01 0.14 0.92 -0.75 4.34 4.64 1hpwA5 ALA 133 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.28 1hpwA5 ASP 134 H -0.01 0.23 0.11 -0.55 8.40 8.18 1hpwA5 ASP 134 HA 0.00 0.02 0.34 -0.75 4.63 4.24 1hpwA5 ASP 134 HB2 -0.00 0.18 -0.22 -0.04 2.71 2.63 1hpwA5 ASP 134 HB3 0.00 0.01 0.26 -0.04 2.70 2.93 1hpwA5 ASN 135 H -0.04 0.02 -0.41 -0.55 8.53 7.55 1hpwA5 ASN 135 HA -0.01 0.33 0.69 -0.75 4.76 5.01 1hpwA5 ASN 135 HB2 -0.02 0.05 -0.33 -0.04 2.88 2.54 1hpwA5 ASN 135 HB3 -0.04 -0.01 -0.15 -0.04 2.79 2.55 1hpwA5 ASN 135 HD21 -0.00 0.06 0.04 -0.04 7.03 7.09 1hpwA5 ASN 135 HD22 0.00 -0.05 0.06 -0.04 7.74 7.71 1hpwA5 LYS 136 H -0.07 0.06 -0.09 -0.55 8.42 7.76 1hpwA5 LYS 136 HA -0.30 0.08 0.34 -0.75 4.32 3.68 1hpwA5 LYS 136 HB2 -0.13 -0.07 0.08 -0.04 1.87 1.71 1hpwA5 LYS 136 HB3 -0.39 0.03 -0.07 -0.04 1.79 1.33 1hpwA5 LYS 136 HG2 -0.83 0.03 0.01 -0.04 1.46 0.63 1hpwA5 LYS 136 HG3 -0.26 0.02 0.04 -0.04 1.46 1.22 1hpwA5 LYS 136 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1hpwA5 LYS 136 HD3 0.11 0.00 -0.02 -0.04 1.68 1.73 1hpwA5 LYS 136 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1hpwA5 LYS 136 HE3 -0.07 0.02 0.00 -0.04 2.99 2.90 1hpwA5 TYR 137 H -0.02 0.10 -0.32 -0.55 8.29 7.50 1hpwA5 TYR 137 HA 0.00 0.17 0.62 -0.75 4.56 4.60 1hpwA5 TYR 137 HB2 0.00 -0.01 -0.10 -0.04 3.06 2.91 1hpwA5 TYR 137 HB3 0.00 -0.04 0.06 -0.04 2.98 2.96 1hpwA5 TYR 137 HD2 0.00 -0.03 -0.06 -0.04 7.15 7.02 1hpwA5 TYR 137 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 1hpwA5 LEU 138 H 0.16 0.09 0.06 -0.55 8.37 8.13 1hpwA5 LEU 138 HA 0.06 0.04 0.37 -0.75 4.35 4.06 1hpwA5 LEU 138 HB2 0.07 0.12 -0.26 -0.04 1.64 1.53 1hpwA5 LEU 138 HB3 0.04 0.02 0.13 -0.04 1.64 1.79 1hpwA5 LEU 138 HG 0.06 -0.06 -0.05 -0.04 1.64 1.54 1hpwA5 LEU 138 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1hpwA5 LEU 138 HD23 0.03 0.02 0.02 -0.04 0.89 0.91 1hpwA5 PRO 139 HA 0.01 0.14 0.42 -0.51 4.44 4.50 1hpwA5 PRO 139 HB2 0.01 0.07 -0.14 -0.04 2.28 2.17 1hpwA5 PRO 139 HB3 0.01 0.03 -0.03 -0.04 2.02 1.98 1hpwA5 PRO 139 HG2 0.02 0.05 0.00 -0.04 2.03 2.06 1hpwA5 PRO 139 HG3 0.02 0.02 0.01 -0.04 2.03 2.04 1hpwA5 PRO 139 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 1hpwA5 PRO 139 HD3 0.05 -0.00 0.13 -0.04 3.65 3.78 1hpwA5 LYS 140 H 0.01 0.16 -0.00 -0.55 8.42 8.03 1hpwA5 LYS 140 HA 0.01 0.19 0.74 -0.75 4.32 4.51 1hpwA5 LYS 140 HB2 0.01 -0.06 0.09 -0.04 1.87 1.86 1hpwA5 LYS 140 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1hpwA5 LYS 140 HG2 0.01 0.26 -0.42 -0.04 1.46 1.26 1hpwA5 LYS 140 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.32 1hpwA5 LYS 140 HD2 0.01 -0.01 0.06 -0.04 1.69 1.70 1hpwA5 LYS 140 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1hpwA5 LYS 140 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1hpwA5 LYS 140 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1hpwA5 THR 141 H 0.00 0.07 0.15 -0.55 8.28 7.95 1hpwA5 THR 141 HA 0.01 0.23 0.85 -0.75 4.39 4.72 1hpwA5 THR 141 HB 0.00 0.01 0.04 -0.04 4.32 4.34 1hpwA5 THR 141 HG23 0.00 0.01 -0.05 -0.04 1.22 1.15 1hpwA5 CYS 142 H 0.00 0.03 0.17 -0.55 8.50 8.15 1hpwA5 CYS 142 HA 0.01 0.14 0.60 -0.75 4.58 4.58 1hpwA5 CYS 142 HB2 -0.01 0.03 0.12 -0.04 2.97 3.08 1hpwA5 CYS 142 HB3 -0.00 -0.15 0.10 -0.04 2.97 2.88 1hpwA5 GLN 143 H 0.01 0.11 0.07 -0.55 8.47 8.11 1hpwA5 GLN 143 HA -0.00 0.15 0.57 -0.75 4.36 4.33 1hpwA5 GLN 143 HB2 -0.00 -0.06 0.11 -0.04 2.15 2.15 1hpwA5 GLN 143 HB3 0.01 0.05 0.04 -0.04 2.02 2.07 1hpwA5 GLN 143 HG2 0.01 -0.13 -0.02 -0.04 2.40 2.21 1hpwA5 GLN 143 HG3 0.00 0.01 -0.20 -0.04 2.39 2.17 1hpwA5 GLN 143 HE21 0.02 0.04 0.17 -0.04 6.97 7.16 1hpwA5 GLN 143 HE22 0.02 -0.07 0.03 -0.04 7.69 7.62 1hpwA5 THR 144 H -0.02 0.11 0.07 -0.55 8.28 7.89 1hpwA5 THR 144 HA -0.03 0.29 0.80 -0.75 4.39 4.69 1hpwA5 THR 144 HB -0.07 0.02 -0.07 -0.04 4.32 4.16 1hpwA5 THR 144 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.03 1hpwA5 ALA 145 H -0.02 0.61 -0.03 -0.55 8.40 8.41 1hpwA5 ALA 145 HA -0.00 -0.07 0.28 -0.75 4.34 3.79 1hpwA5 ALA 145 HB3 -0.00 0.05 -0.08 -0.04 1.41 1.33 1hpwA5 THR 146 H -0.01 0.04 0.26 -0.55 8.28 8.02 1hpwA5 THR 146 HA -0.01 0.21 0.87 -0.75 4.39 4.71 1hpwA5 THR 146 HB -0.01 -0.15 0.10 -0.04 4.32 4.22 1hpwA5 THR 146 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.03 1hpwA5 THR 147 H -0.00 0.03 0.11 -0.55 8.28 7.86 1hpwA5 THR 147 HA 0.00 -0.04 0.36 -0.75 4.39 3.95 1hpwA5 THR 147 HB 0.00 0.19 0.20 -0.04 4.32 4.68 1hpwA5 THR 147 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 1hpwA5 THR 148 H 0.00 0.12 -0.03 -0.55 8.28 7.83 1hpwA5 THR 148 HA 0.00 0.16 0.71 -0.75 4.39 4.50 1hpwA5 THR 148 HB 0.00 -0.03 0.13 -0.04 4.32 4.38 1hpwA5 THR 148 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1hpwA5 THR 149 H 0.00 0.17 -0.14 -0.55 8.28 7.76 1hpwA5 THR 149 HA 0.00 0.13 0.46 -0.75 4.39 4.24 1hpwA5 THR 149 HB 0.00 0.13 -0.03 -0.04 4.32 4.38 1hpwA5 THR 149 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.11 1hpwA5 PRO 150 HA 0.00 0.16 0.35 -0.51 4.44 4.44 1hpwA5 PRO 150 HB2 0.00 0.04 0.06 -0.04 2.28 2.35 1hpwA5 PRO 150 HB3 0.00 0.04 0.03 -0.04 2.02 2.06 1hpwA5 PRO 150 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 1hpwA5 PRO 150 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 1hpwA5 PRO 150 HD2 0.00 0.14 0.06 -0.04 3.68 3.85 1hpwA5 PRO 150 HD3 0.00 0.08 -0.01 -0.04 3.65 3.68