============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 7 1.000 -6.338 -5.146 -3.348 -99.200 -91.000 PHE 24 1.000 5.783 0.245 -3.314 -99.200 -91.000 TRP 41 1.040 -1.547 1.093 2.373 -99.200 -91.000 TRP6 41 1.020 -0.657 0.542 0.270 -99.200 -91.000 PHE 42 1.000 3.868 -6.269 7.158 -99.200 -91.000 TRP 46 1.040 11.929 -5.549 8.168 -99.200 -91.000 TRP6 46 1.020 12.184 -3.579 9.432 -99.200 -91.000 HIS 56 0.900 10.545 6.503 5.746 -99.200 -91.000 HIS 60 0.900 0.708 11.596 -0.159 -99.200 -91.000 TYR 63 0.840 -13.641 10.677 0.215 -99.200 -91.000 TYR 70 0.840 -12.266 5.692 0.690 -99.200 -91.000 PHE 72 1.000 -5.756 4.037 1.419 -99.200 -91.000 HIS 75 0.900 4.255 10.229 -3.995 -99.200 -91.000 PHE 83 1.000 12.408 0.273 4.549 -99.200 -91.000 TYR 87 0.840 6.781 -1.417 0.613 -99.200 -91.000 PHE 97 1.000 -8.636 -10.076 3.707 -99.200 -91.000 PHE 102 1.000 2.774 -3.529 -3.148 -99.200 -91.000 HIS 107 0.900 18.593 -3.974 -7.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2avgA20 ASP 1 H 0.00 0.00 0.13 -0.55 8.40 7.98 2avgA20 ASP 1 HA 0.01 -0.20 -0.25 -0.75 4.63 3.43 2avgA20 ASP 1 HB2 0.00 -0.14 0.13 -0.04 2.71 2.66 2avgA20 ASP 1 HB3 0.02 0.02 0.25 -0.04 2.70 2.95 2avgA20 ASP 2 H 0.00 -0.01 -0.01 -0.55 8.40 7.84 2avgA20 ASP 2 HA 0.00 0.23 0.68 -0.75 4.63 4.79 2avgA20 ASP 2 HB2 0.00 -0.13 0.08 -0.04 2.71 2.62 2avgA20 ASP 2 HB3 0.00 0.09 0.02 -0.04 2.70 2.77 2avgA20 PRO 3 HA 0.01 0.11 0.34 -0.51 4.44 4.38 2avgA20 PRO 3 HB2 0.00 0.05 0.15 -0.04 2.28 2.44 2avgA20 PRO 3 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2avgA20 PRO 3 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2avgA20 PRO 3 HG3 0.00 0.07 0.06 -0.04 2.03 2.13 2avgA20 PRO 3 HD2 0.00 0.11 0.08 -0.04 3.68 3.84 2avgA20 PRO 3 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 2avgA20 ILE 4 H 0.00 0.39 -0.91 -0.55 8.25 7.18 2avgA20 ILE 4 HA 0.00 0.08 0.47 -0.75 4.18 3.98 2avgA20 ILE 4 HB -0.00 -0.01 0.11 -0.04 1.89 1.95 2avgA20 ILE 4 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 2avgA20 ILE 4 HG13 -0.00 -0.00 -0.03 -0.04 1.21 1.13 2avgA20 ILE 4 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 2avgA20 ILE 4 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 2avgA20 GLY 5 H 0.01 0.10 -0.00 -0.55 8.43 7.99 2avgA20 GLY 5 HA2 0.02 0.05 0.16 -0.51 4.01 3.74 2avgA20 GLY 5 HA3 0.01 0.24 0.50 -0.51 4.01 4.26 2avgA20 LEU 6 H 0.01 -0.06 -0.06 -0.55 8.37 7.71 2avgA20 LEU 6 HA 0.00 0.12 0.25 -0.75 4.35 3.97 2avgA20 LEU 6 HB2 -0.02 -0.08 0.07 -0.04 1.64 1.56 2avgA20 LEU 6 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.52 2avgA20 LEU 6 HG -0.04 0.02 -0.14 -0.04 1.64 1.43 2avgA20 LEU 6 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 2avgA20 LEU 6 HD23 -0.10 -0.05 -0.18 -0.04 0.89 0.52 2avgA20 PHE 7 H 0.13 0.03 -0.28 -0.55 8.34 7.67 2avgA20 PHE 7 HA -0.05 0.19 0.69 -0.75 4.62 4.70 2avgA20 PHE 7 HB2 -0.07 -0.09 0.03 -0.04 3.15 2.99 2avgA20 PHE 7 HB3 -0.04 0.04 0.03 -0.04 3.06 3.05 2avgA20 PHE 7 HD2 -0.08 0.02 -0.12 -0.04 7.28 7.06 2avgA20 PHE 7 HE2 -0.16 0.04 -0.26 -0.04 7.38 6.95 2avgA20 PHE 7 HZ -0.19 0.01 -0.11 -0.04 7.32 7.00 2avgA20 VAL 8 H 0.06 0.49 0.26 -0.55 8.24 8.50 2avgA20 VAL 8 HA 0.01 0.08 0.53 -0.75 4.13 4.00 2avgA20 VAL 8 HB 0.01 -0.09 -0.09 -0.04 2.12 1.91 2avgA20 VAL 8 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 2avgA20 VAL 8 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 2avgA20 MET 9 H -0.11 0.50 0.20 -0.55 8.47 8.51 2avgA20 MET 9 HA -0.14 0.18 0.64 -0.75 4.52 4.44 2avgA20 MET 9 HB2 -0.06 -0.22 0.06 -0.04 2.15 1.89 2avgA20 MET 9 HB3 -0.10 0.11 -0.09 -0.04 2.03 1.91 2avgA20 MET 9 HG2 -0.04 -0.02 -0.44 -0.04 2.63 2.09 2avgA20 MET 9 HG3 -0.03 -0.05 -0.11 -0.04 2.56 2.33 2avgA20 MET 9 HE3 -0.02 -0.02 -0.02 -0.04 2.10 2.00 2avgA20 ARG 10 H -0.24 0.18 0.05 -0.55 8.46 7.90 2avgA20 ARG 10 HA -0.81 0.15 0.90 -0.75 4.34 3.83 2avgA20 ARG 10 HB2 -0.16 -0.02 0.13 -0.04 1.90 1.80 2avgA20 ARG 10 HB3 -0.20 0.05 0.05 -0.04 1.80 1.66 2avgA20 ARG 10 HG2 -0.90 -0.00 -0.11 -0.04 1.67 0.62 2avgA20 ARG 10 HG3 -0.23 -0.01 -0.06 -0.04 1.67 1.32 2avgA20 ARG 10 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2avgA20 ARG 10 HD3 0.13 0.02 0.03 -0.04 3.22 3.36 2avgA20 PRO 11 HA -0.22 0.22 0.51 -0.51 4.44 4.44 2avgA20 PRO 11 HB2 -0.82 0.04 -0.11 -0.04 2.28 1.35 2avgA20 PRO 11 HB3 0.10 -0.02 -0.29 -0.04 2.02 1.77 2avgA20 PRO 11 HG2 0.34 0.03 -0.03 -0.04 2.03 2.33 2avgA20 PRO 11 HG3 0.08 -0.01 -0.03 -0.04 2.03 2.03 2avgA20 PRO 11 HD2 -0.32 0.04 0.24 -0.04 3.68 3.60 2avgA20 PRO 11 HD3 -0.27 0.19 0.27 -0.04 3.65 3.80 2avgA20 GLN 12 H -0.43 0.07 0.26 -0.55 8.47 7.82 2avgA20 GLN 12 HA -0.27 0.20 0.80 -0.75 4.36 4.33 2avgA20 GLN 12 HB2 -0.13 0.06 -0.00 -0.04 2.15 2.03 2avgA20 GLN 12 HB3 -0.09 0.05 0.10 -0.04 2.02 2.04 2avgA20 GLN 12 HG2 -0.03 -0.01 -0.00 -0.04 2.40 2.32 2avgA20 GLN 12 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.31 2avgA20 GLN 12 HE21 -0.02 0.01 0.01 -0.04 6.97 6.94 2avgA20 GLN 12 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 2avgA20 ASP 13 H 0.08 0.08 0.15 -0.55 8.40 8.16 2avgA20 ASP 13 HA 0.40 0.08 0.32 -0.75 4.63 4.67 2avgA20 ASP 13 HB2 0.14 -0.01 0.17 -0.04 2.71 2.97 2avgA20 ASP 13 HB3 0.20 0.20 0.37 -0.04 2.70 3.42 2avgA20 GLY 14 H 0.19 0.12 0.18 -0.55 8.43 8.37 2avgA20 GLY 14 HA2 0.10 -0.02 0.45 -0.51 4.01 4.02 2avgA20 GLY 14 HA3 0.15 0.16 0.53 -0.51 4.01 4.33 2avgA20 GLU 15 H 0.07 0.22 0.18 -0.55 8.60 8.53 2avgA20 GLU 15 HA 0.18 0.12 1.06 -0.75 4.29 4.90 2avgA20 GLU 15 HB2 0.08 -0.01 0.21 -0.04 2.09 2.33 2avgA20 GLU 15 HB3 0.22 0.08 0.06 -0.04 1.99 2.31 2avgA20 GLU 15 HG2 0.18 -0.02 0.04 -0.04 2.34 2.49 2avgA20 GLU 15 HG3 0.12 -0.06 -0.03 -0.04 2.34 2.33 2avgA20 VAL 16 H 0.19 0.63 0.21 -0.55 8.24 8.72 2avgA20 VAL 16 HA -0.04 0.18 0.97 -0.75 4.13 4.49 2avgA20 VAL 16 HB 0.01 -0.02 0.22 -0.04 2.12 2.29 2avgA20 VAL 16 HG13 0.01 0.02 -0.27 -0.04 0.97 0.70 2avgA20 VAL 16 HG23 0.10 0.01 -0.32 -0.04 0.95 0.70 2avgA20 THR 17 H -0.02 0.13 0.21 -0.55 8.28 8.06 2avgA20 THR 17 HA 0.13 0.15 0.90 -0.75 4.39 4.82 2avgA20 THR 17 HB 0.01 0.01 -0.15 -0.04 4.32 4.16 2avgA20 THR 17 HG23 0.05 0.03 0.10 -0.04 1.22 1.36 2avgA20 VAL 18 H 0.08 0.74 0.18 -0.55 8.24 8.69 2avgA20 VAL 18 HA 0.05 0.17 0.62 -0.75 4.13 4.23 2avgA20 VAL 18 HB 0.03 0.02 0.22 -0.04 2.12 2.36 2avgA20 VAL 18 HG13 0.01 0.04 -0.02 -0.04 0.97 0.95 2avgA20 VAL 18 HG23 0.05 0.08 -0.10 -0.04 0.95 0.93 2avgA20 GLY 19 H 0.04 0.13 0.26 -0.55 8.43 8.31 2avgA20 GLY 19 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 2avgA20 GLY 19 HA3 0.02 0.23 0.81 -0.51 4.01 4.55 2avgA20 GLY 20 H 0.03 0.34 0.09 -0.55 8.43 8.34 2avgA20 GLY 20 HA2 0.00 0.27 0.95 -0.51 4.01 4.72 2avgA20 GLY 20 HA3 0.00 -0.05 0.53 -0.51 4.01 3.98 2avgA20 SER 21 H -0.01 0.32 0.31 -0.55 8.46 8.53 2avgA20 SER 21 HA -0.01 -0.14 0.65 -0.75 4.49 4.24 2avgA20 SER 21 HB2 -0.04 0.00 -0.04 -0.04 3.95 3.83 2avgA20 SER 21 HB3 -0.05 0.09 0.06 -0.04 3.93 3.99 2avgA20 ILE 22 H -0.12 0.71 0.33 -0.55 8.25 8.62 2avgA20 ILE 22 HA -0.22 0.09 0.48 -0.75 4.18 3.78 2avgA20 ILE 22 HB -0.10 -0.03 -0.13 -0.04 1.89 1.60 2avgA20 ILE 22 HG12 -0.21 -0.04 -0.13 -0.04 1.49 1.07 2avgA20 ILE 22 HG13 -1.32 0.04 -0.15 -0.04 1.21 -0.27 2avgA20 ILE 22 HG23 -0.27 0.00 -0.12 -0.04 0.93 0.51 2avgA20 ILE 22 HD13 -0.11 0.04 0.05 -0.04 0.88 0.82 2avgA20 THR 23 H -0.50 0.25 0.12 -0.55 8.28 7.60 2avgA20 THR 23 HA -0.53 0.18 0.93 -0.75 4.39 4.22 2avgA20 THR 23 HB -0.23 -0.03 0.08 -0.04 4.32 4.09 2avgA20 THR 23 HG23 -0.34 0.07 -0.03 -0.04 1.22 0.88 2avgA20 PHE 24 H -0.44 0.31 0.27 -0.55 8.34 7.93 2avgA20 PHE 24 HA -0.20 0.23 0.98 -0.75 4.62 4.87 2avgA20 PHE 24 HB2 -0.15 -0.08 0.01 -0.04 3.15 2.89 2avgA20 PHE 24 HB3 -0.20 0.00 0.08 -0.04 3.06 2.90 2avgA20 PHE 24 HD2 -0.30 0.15 0.01 -0.04 7.28 7.10 2avgA20 PHE 24 HE2 -0.66 0.02 -0.19 -0.04 7.38 6.50 2avgA20 PHE 24 HZ -0.34 -0.11 -0.19 -0.04 7.32 6.63 2avgA20 SER 25 H 0.01 0.21 0.21 -0.55 8.46 8.34 2avgA20 SER 25 HA 0.06 0.21 0.85 -0.75 4.49 4.86 2avgA20 SER 25 HB2 -0.02 0.00 -0.01 -0.04 3.95 3.89 2avgA20 SER 25 HB3 0.01 0.01 -0.03 -0.04 3.93 3.87 2avgA20 ALA 26 H 0.26 0.63 0.19 -0.55 8.40 8.95 2avgA20 ALA 26 HA 0.04 0.22 0.86 -0.75 4.34 4.71 2avgA20 ALA 26 HB3 0.48 -0.00 0.01 -0.04 1.41 1.86 2avgA20 ARG 27 H -0.02 0.39 0.20 -0.55 8.46 8.48 2avgA20 ARG 27 HA 0.15 0.18 0.91 -0.75 4.34 4.83 2avgA20 ARG 27 HB2 -0.00 -0.07 0.07 -0.04 1.90 1.86 2avgA20 ARG 27 HB3 0.04 0.04 -0.12 -0.04 1.80 1.72 2avgA20 ARG 27 HG2 0.05 -0.01 -0.21 -0.04 1.67 1.46 2avgA20 ARG 27 HG3 0.03 -0.05 -0.30 -0.04 1.67 1.32 2avgA20 ARG 27 HD2 -0.01 0.04 -0.16 -0.04 3.22 3.05 2avgA20 ARG 27 HD3 0.01 0.02 -0.15 -0.04 3.22 3.07 2avgA20 VAL 28 H 0.19 0.54 0.25 -0.55 8.24 8.68 2avgA20 VAL 28 HA 0.11 0.46 1.24 -0.75 4.13 5.18 2avgA20 VAL 28 HB 0.26 -0.02 0.11 -0.04 2.12 2.42 2avgA20 VAL 28 HG13 0.05 0.01 -0.10 -0.04 0.97 0.90 2avgA20 VAL 28 HG23 0.31 0.02 -0.18 -0.04 0.95 1.06 2avgA20 ALA 29 H 0.02 0.53 0.28 -0.55 8.40 8.68 2avgA20 ALA 29 HA -0.05 0.35 0.63 -0.75 4.34 4.51 2avgA20 ALA 29 HB3 -0.02 0.01 -0.18 -0.04 1.41 1.18 2avgA20 GLY 30 H -0.15 0.63 0.16 -0.55 8.43 8.52 2avgA20 GLY 30 HA2 -0.87 0.03 0.47 -0.51 4.01 3.13 2avgA20 GLY 30 HA3 -0.05 -0.06 0.22 -0.51 4.01 3.61 2avgA20 ALA 31 H -0.01 0.08 0.00 -0.55 8.40 7.92 2avgA20 ALA 31 HA 0.00 0.07 0.25 -0.75 4.34 3.92 2avgA20 ALA 31 HB3 -0.02 0.03 -0.19 -0.04 1.41 1.19 2avgA20 SER 32 H 0.01 0.12 0.06 -0.55 8.46 8.10 2avgA20 SER 32 HA 0.03 0.27 0.83 -0.75 4.49 4.87 2avgA20 SER 32 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 2avgA20 SER 32 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 2avgA20 LEU 33 H 0.01 0.07 -0.31 -0.55 8.37 7.59 2avgA20 LEU 33 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 2avgA20 LEU 33 HB2 0.01 -0.20 0.10 -0.04 1.64 1.51 2avgA20 LEU 33 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 2avgA20 LEU 33 HG 0.02 0.35 -0.24 -0.04 1.64 1.73 2avgA20 LEU 33 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.79 2avgA20 LEU 33 HD23 0.03 0.05 -0.41 -0.04 0.89 0.51 2avgA20 LEU 34 H 0.01 -0.03 0.14 -0.55 8.37 7.95 2avgA20 LEU 34 HA 0.02 0.09 0.41 -0.75 4.35 4.11 2avgA20 LEU 34 HB2 0.01 -0.05 0.20 -0.04 1.64 1.76 2avgA20 LEU 34 HB3 0.02 -0.09 0.18 -0.04 1.64 1.71 2avgA20 LEU 34 HG 0.02 0.06 -0.10 -0.04 1.64 1.58 2avgA20 LEU 34 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2avgA20 LEU 34 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 2avgA20 LYS 35 H 0.03 0.05 -0.02 -0.55 8.42 7.92 2avgA20 LYS 35 HA 0.04 0.22 0.35 -0.75 4.32 4.18 2avgA20 LYS 35 HB2 0.04 0.05 0.08 -0.04 1.87 2.00 2avgA20 LYS 35 HB3 0.03 0.07 -0.00 -0.04 1.79 1.84 2avgA20 LYS 35 HG2 0.03 -0.00 -0.05 -0.04 1.46 1.39 2avgA20 LYS 35 HG3 0.03 -0.19 -0.06 -0.04 1.46 1.20 2avgA20 LYS 35 HD2 0.04 -0.11 -0.17 -0.04 1.69 1.41 2avgA20 LYS 35 HD3 0.05 0.16 -0.22 -0.04 1.68 1.63 2avgA20 LYS 35 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 2avgA20 LYS 35 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2avgA20 PRO 36 HA 0.13 0.16 0.34 -0.51 4.44 4.56 2avgA20 PRO 36 HB2 0.14 -0.00 0.00 -0.04 2.28 2.38 2avgA20 PRO 36 HB3 0.39 0.03 0.06 -0.04 2.02 2.47 2avgA20 PRO 36 HG2 0.04 0.00 0.05 -0.04 2.03 2.08 2avgA20 PRO 36 HG3 0.12 0.06 0.06 -0.04 2.03 2.23 2avgA20 PRO 36 HD2 0.05 0.07 0.16 -0.04 3.68 3.91 2avgA20 PRO 36 HD3 0.06 0.18 0.11 -0.04 3.65 3.95 2avgA20 PRO 37 HA 0.03 -0.03 0.30 -0.51 4.44 4.23 2avgA20 PRO 37 HB2 0.07 -0.03 -0.18 -0.04 2.28 2.10 2avgA20 PRO 37 HB3 -0.01 -0.06 -0.04 -0.04 2.02 1.86 2avgA20 PRO 37 HG2 -0.20 -0.02 -0.11 -0.04 2.03 1.65 2avgA20 PRO 37 HG3 -0.12 0.19 0.04 -0.04 2.03 2.10 2avgA20 PRO 37 HD2 -0.08 0.02 0.16 -0.04 3.68 3.75 2avgA20 PRO 37 HD3 -0.09 0.29 0.24 -0.04 3.65 4.05 2avgA20 VAL 38 H 0.03 0.30 0.12 -0.55 8.24 8.14 2avgA20 VAL 38 HA 0.08 0.16 0.95 -0.75 4.13 4.56 2avgA20 VAL 38 HB 0.02 -0.03 0.30 -0.04 2.12 2.37 2avgA20 VAL 38 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 2avgA20 VAL 38 HG23 0.04 0.04 0.11 -0.04 0.95 1.10 2avgA20 VAL 39 H 0.04 0.34 0.05 -0.55 8.24 8.13 2avgA20 VAL 39 HA -0.19 0.21 0.98 -0.75 4.13 4.37 2avgA20 VAL 39 HB -0.55 -0.00 0.03 -0.04 2.12 1.56 2avgA20 VAL 39 HG13 -0.49 -0.00 -0.28 -0.04 0.97 0.16 2avgA20 VAL 39 HG23 0.09 0.03 -0.23 -0.04 0.95 0.81 2avgA20 LYS 40 H -0.16 0.62 0.18 -0.55 8.42 8.50 2avgA20 LYS 40 HA 0.03 0.09 1.09 -0.75 4.32 4.77 2avgA20 LYS 40 HB2 0.05 0.05 0.09 -0.04 1.87 2.02 2avgA20 LYS 40 HB3 0.02 -0.02 0.04 -0.04 1.79 1.80 2avgA20 LYS 40 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 2avgA20 LYS 40 HG3 -0.07 0.31 0.30 -0.04 1.46 1.95 2avgA20 LYS 40 HD2 -0.04 -0.02 0.07 -0.04 1.69 1.66 2avgA20 LYS 40 HD3 -0.03 -0.04 -0.08 -0.04 1.68 1.49 2avgA20 LYS 40 HE2 0.09 0.01 -0.04 -0.04 2.99 3.02 2avgA20 LYS 40 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 2avgA20 TRP 41 H 0.27 0.14 0.16 -0.55 7.97 7.99 2avgA20 TRP 41 HA -0.01 0.17 0.82 -0.75 4.62 4.85 2avgA20 TRP 41 HB2 -0.03 -0.08 0.07 -0.04 3.23 3.15 2avgA20 TRP 41 HB3 0.01 0.01 -0.10 -0.04 3.23 3.11 2avgA20 TRP 41 HD1 -0.25 0.08 -0.08 -0.04 7.22 6.93 2avgA20 TRP 41 HE1 -0.86 0.05 -0.10 -0.04 10.20 9.25 2avgA20 TRP 41 HE3 0.09 0.04 -0.14 -0.04 7.59 7.54 2avgA20 TRP 41 HZ2 0.16 0.06 -0.02 -0.04 7.44 7.60 2avgA20 TRP 41 HZ3 0.41 0.02 -0.16 -0.04 7.13 7.37 2avgA20 TRP 41 HH2 0.11 -0.03 -0.18 -0.04 7.19 7.05 2avgA20 PHE 42 H 0.28 0.25 0.07 -0.55 8.34 8.39 2avgA20 PHE 42 HA -0.01 0.03 0.88 -0.75 4.62 4.76 2avgA20 PHE 42 HB2 -0.06 0.08 0.07 -0.04 3.15 3.20 2avgA20 PHE 42 HB3 -0.11 -0.36 0.29 -0.04 3.06 2.83 2avgA20 PHE 42 HD2 -0.11 0.05 0.07 -0.04 7.28 7.26 2avgA20 PHE 42 HE2 -0.04 -0.04 -0.04 -0.04 7.38 7.22 2avgA20 PHE 42 HZ 0.02 -0.04 -0.11 -0.04 7.32 7.15 2avgA20 LYS 43 H -0.85 0.63 0.02 -0.55 8.42 7.66 2avgA20 LYS 43 HA -0.59 0.13 0.73 -0.75 4.32 3.84 2avgA20 LYS 43 HB2 -0.29 -0.06 -0.45 -0.04 1.87 1.03 2avgA20 LYS 43 HB3 -0.63 -0.03 -0.55 -0.04 1.79 0.54 2avgA20 LYS 43 HG2 -1.06 -0.02 -0.11 -0.04 1.46 0.23 2avgA20 LYS 43 HG3 -0.58 -0.04 -0.03 -0.04 1.46 0.78 2avgA20 LYS 43 HD2 -0.22 -0.02 -0.10 -0.04 1.69 1.31 2avgA20 LYS 43 HD3 -0.49 0.08 -0.07 -0.04 1.68 1.16 2avgA20 LYS 43 HE2 -0.24 0.04 -0.08 -0.04 2.99 2.67 2avgA20 LYS 43 HE3 -2.02 -0.04 -0.06 -0.04 2.99 0.82 2avgA20 GLY 44 H -2.02 0.05 -0.02 -0.55 8.43 5.90 2avgA20 GLY 44 HA2 -0.57 -0.54 0.21 -0.51 4.01 2.60 2avgA20 GLY 44 HA3 -0.62 0.14 0.34 -0.51 4.01 3.36 2avgA20 LYS 45 H -0.09 1.00 0.12 -0.55 8.42 8.89 2avgA20 LYS 45 HA 0.10 0.04 0.37 -0.75 4.32 4.07 2avgA20 LYS 45 HB2 0.29 0.07 -0.01 -0.04 1.87 2.18 2avgA20 LYS 45 HB3 0.42 -0.04 0.03 -0.04 1.79 2.16 2avgA20 LYS 45 HG2 0.13 -0.06 0.08 -0.04 1.46 1.57 2avgA20 LYS 45 HG3 0.11 0.53 0.12 -0.04 1.46 2.18 2avgA20 LYS 45 HD2 0.11 -0.04 0.01 -0.04 1.69 1.73 2avgA20 LYS 45 HD3 0.19 -0.05 -0.12 -0.04 1.68 1.66 2avgA20 LYS 45 HE2 0.10 -0.04 -0.02 -0.04 2.99 2.99 2avgA20 LYS 45 HE3 0.18 0.01 -0.01 -0.04 2.99 3.12 2avgA20 TRP 46 H -0.54 -0.19 -0.85 -0.55 7.97 5.84 2avgA20 TRP 46 HA 0.19 0.12 0.60 -0.75 4.62 4.78 2avgA20 TRP 46 HB2 0.03 -0.05 0.03 -0.04 3.23 3.20 2avgA20 TRP 46 HB3 0.06 0.12 -0.05 -0.04 3.23 3.31 2avgA20 TRP 46 HD1 0.05 0.01 -0.41 -0.04 7.22 6.83 2avgA20 TRP 46 HE1 0.08 0.55 0.06 -0.04 10.20 10.85 2avgA20 TRP 46 HE3 -0.00 0.01 -0.25 -0.04 7.59 7.32 2avgA20 TRP 46 HZ2 0.02 -0.05 -0.14 -0.04 7.44 7.23 2avgA20 TRP 46 HZ3 0.03 -0.02 -0.08 -0.04 7.13 7.02 2avgA20 TRP 46 HH2 0.06 -0.02 -0.08 -0.04 7.19 7.11 2avgA20 VAL 47 H -0.82 0.22 -0.02 -0.55 8.24 7.08 2avgA20 VAL 47 HA -0.41 0.13 0.27 -0.75 4.13 3.36 2avgA20 VAL 47 HB -0.74 0.01 -0.18 -0.04 2.12 1.17 2avgA20 VAL 47 HG13 -0.86 -0.01 -0.02 -0.04 0.97 0.04 2avgA20 VAL 47 HG23 -1.40 0.00 -0.28 -0.04 0.95 -0.77 2avgA20 ASP 48 H -0.34 0.19 0.21 -0.55 8.40 7.91 2avgA20 ASP 48 HA -0.39 0.21 0.93 -0.75 4.63 4.63 2avgA20 ASP 48 HB2 -0.10 0.17 0.07 -0.04 2.71 2.81 2avgA20 ASP 48 HB3 -0.08 -0.01 0.08 -0.04 2.70 2.65 2avgA20 LEU 49 H -0.05 0.34 0.06 -0.55 8.37 8.17 2avgA20 LEU 49 HA -0.10 0.20 0.91 -0.75 4.35 4.60 2avgA20 LEU 49 HB2 0.06 0.05 0.01 -0.04 1.64 1.72 2avgA20 LEU 49 HB3 -0.08 0.05 -0.06 -0.04 1.64 1.51 2avgA20 LEU 49 HG -0.05 -0.01 -0.18 -0.04 1.64 1.36 2avgA20 LEU 49 HD13 0.25 -0.01 -0.51 -0.04 0.93 0.62 2avgA20 LEU 49 HD23 -0.21 0.01 -0.16 -0.04 0.89 0.49 2avgA20 SER 50 H 0.01 0.14 0.11 -0.55 8.46 8.18 2avgA20 SER 50 HA 0.02 0.13 0.17 -0.75 4.49 4.05 2avgA20 SER 50 HB2 0.06 0.01 0.17 -0.04 3.95 4.15 2avgA20 SER 50 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 2avgA20 SER 51 H -0.01 -0.13 -0.85 -0.55 8.46 6.93 2avgA20 SER 51 HA 0.02 0.18 0.57 -0.75 4.49 4.52 2avgA20 SER 51 HB2 -0.00 -0.03 -0.08 -0.04 3.95 3.80 2avgA20 SER 51 HB3 0.04 0.05 -0.02 -0.04 3.93 3.95 2avgA20 LYS 52 H -0.02 0.35 -0.15 -0.55 8.42 8.05 2avgA20 LYS 52 HA 0.12 0.14 0.48 -0.75 4.32 4.31 2avgA20 LYS 52 HB2 0.01 -0.01 -0.04 -0.04 1.87 1.79 2avgA20 LYS 52 HB3 0.34 -0.04 0.04 -0.04 1.79 2.08 2avgA20 LYS 52 HG2 -0.06 -0.01 0.06 -0.04 1.46 1.41 2avgA20 LYS 52 HG3 -0.09 -0.03 0.07 -0.04 1.46 1.36 2avgA20 LYS 52 HD2 0.06 0.01 -0.46 -0.04 1.69 1.26 2avgA20 LYS 52 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 2avgA20 LYS 52 HE2 0.07 -0.04 -0.03 -0.04 2.99 2.94 2avgA20 LYS 52 HE3 0.16 0.01 -0.05 -0.04 2.99 3.08 2avgA20 VAL 53 H -0.06 0.62 0.12 -0.55 8.24 8.37 2avgA20 VAL 53 HA -0.15 0.30 0.58 -0.75 4.13 4.11 2avgA20 VAL 53 HB -0.03 0.07 0.05 -0.04 2.12 2.17 2avgA20 VAL 53 HG13 -0.02 -0.04 0.04 -0.04 0.97 0.91 2avgA20 VAL 53 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.73 2avgA20 GLY 54 H -0.26 0.42 0.48 -0.55 8.43 8.52 2avgA20 GLY 54 HA2 -0.04 0.11 0.42 -0.51 4.01 3.99 2avgA20 GLY 54 HA3 -0.06 -0.03 0.46 -0.51 4.01 3.87 2avgA20 GLN 55 H -0.04 0.15 0.18 -0.55 8.47 8.21 2avgA20 GLN 55 HA -0.02 0.17 0.43 -0.75 4.36 4.19 2avgA20 GLN 55 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 2avgA20 GLN 55 HB3 0.06 -0.01 0.09 -0.04 2.02 2.11 2avgA20 GLN 55 HG2 0.03 0.02 -0.08 -0.04 2.40 2.33 2avgA20 GLN 55 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 2avgA20 GLN 55 HE21 0.05 0.01 -0.06 -0.04 6.97 6.92 2avgA20 GLN 55 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 2avgA20 HIS 56 H -0.16 0.02 0.06 -0.55 8.41 7.79 2avgA20 HIS 56 HA 0.02 0.18 0.75 -0.75 4.63 4.82 2avgA20 HIS 56 HB2 0.08 0.19 0.07 -0.04 3.26 3.57 2avgA20 HIS 56 HB3 0.05 -0.02 0.07 -0.04 3.20 3.26 2avgA20 HIS 56 HD2 0.05 -0.04 0.10 -0.04 6.97 7.04 2avgA20 HIS 56 HE1 0.03 -0.08 -0.05 -0.04 7.75 7.60 2avgA20 LEU 57 H -0.81 0.04 -0.09 -0.55 8.37 6.96 2avgA20 LEU 57 HA -0.11 0.32 0.83 -0.75 4.35 4.64 2avgA20 LEU 57 HB2 0.02 0.02 -0.10 -0.04 1.64 1.54 2avgA20 LEU 57 HB3 -0.42 0.01 -0.06 -0.04 1.64 1.14 2avgA20 LEU 57 HG -0.02 -0.03 -0.15 -0.04 1.64 1.40 2avgA20 LEU 57 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.63 2avgA20 LEU 57 HD23 -0.17 -0.02 -0.62 -0.04 0.89 0.04 2avgA20 GLN 58 H -0.13 0.84 0.11 -0.55 8.47 8.74 2avgA20 GLN 58 HA -0.10 0.14 0.90 -0.75 4.36 4.55 2avgA20 GLN 58 HB2 -0.33 -0.10 0.23 -0.04 2.15 1.91 2avgA20 GLN 58 HB3 -0.17 -0.01 0.00 -0.04 2.02 1.80 2avgA20 GLN 58 HG2 0.02 -0.07 0.03 -0.04 2.40 2.34 2avgA20 GLN 58 HG3 -0.05 0.59 0.07 -0.04 2.39 2.96 2avgA20 GLN 58 HE21 -0.09 -0.02 0.00 -0.04 6.97 6.83 2avgA20 GLN 58 HE22 -0.18 -0.07 0.03 -0.04 7.69 7.43 2avgA20 LEU 59 H -0.10 0.24 -0.08 -0.55 8.37 7.88 2avgA20 LEU 59 HA -0.29 0.19 0.85 -0.75 4.35 4.35 2avgA20 LEU 59 HB2 -0.26 -0.08 -0.07 -0.04 1.64 1.18 2avgA20 LEU 59 HB3 -0.13 0.02 0.11 -0.04 1.64 1.61 2avgA20 LEU 59 HG -1.17 -0.04 -0.11 -0.04 1.64 0.27 2avgA20 LEU 59 HD13 -0.15 -0.03 -0.06 -0.04 0.93 0.66 2avgA20 LEU 59 HD23 -0.29 0.02 -0.24 -0.04 0.89 0.34 2avgA20 HIS 60 H -0.08 0.88 0.07 -0.55 8.41 8.74 2avgA20 HIS 60 HA 0.01 0.12 0.62 -0.75 4.63 4.62 2avgA20 HIS 60 HB2 0.02 -0.03 0.14 -0.04 3.26 3.36 2avgA20 HIS 60 HB3 0.00 -0.01 -0.00 -0.04 3.20 3.14 2avgA20 HIS 60 HD2 -0.01 -0.00 -0.20 -0.04 6.97 6.71 2avgA20 HIS 60 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.60 2avgA20 ASP 61 H 0.04 0.23 0.11 -0.55 8.40 8.24 2avgA20 ASP 61 HA -0.31 0.12 0.55 -0.75 4.63 4.23 2avgA20 ASP 61 HB2 -0.37 0.04 -0.09 -0.04 2.71 2.26 2avgA20 ASP 61 HB3 -0.16 0.06 -0.02 -0.04 2.70 2.54 2avgA20 SER 62 H -0.14 0.75 0.07 -0.55 8.46 8.59 2avgA20 SER 62 HA -0.04 0.17 0.93 -0.75 4.49 4.80 2avgA20 SER 62 HB2 0.00 -0.14 0.09 -0.04 3.95 3.86 2avgA20 SER 62 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.96 2avgA20 TYR 63 H 0.01 0.20 0.07 -0.55 8.29 8.02 2avgA20 TYR 63 HA -0.04 0.25 1.08 -0.75 4.56 5.09 2avgA20 TYR 63 HB2 -0.36 0.09 -0.17 -0.04 3.06 2.58 2avgA20 TYR 63 HB3 -0.16 0.00 0.07 -0.04 2.98 2.86 2avgA20 TYR 63 HD2 -0.07 0.03 -0.07 -0.04 7.15 7.00 2avgA20 TYR 63 HE2 0.10 0.01 -0.09 -0.04 6.85 6.84 2avgA20 ASP 64 H 0.06 0.75 0.22 -0.55 8.40 8.88 2avgA20 ASP 64 HA -0.27 0.17 1.05 -0.75 4.63 4.83 2avgA20 ASP 64 HB2 -0.05 0.07 0.02 -0.04 2.71 2.70 2avgA20 ASP 64 HB3 -0.02 -0.01 0.16 -0.04 2.70 2.79 2avgA20 ARG 65 H -0.31 0.27 0.17 -0.55 8.46 8.03 2avgA20 ARG 65 HA -0.00 0.16 0.56 -0.75 4.34 4.30 2avgA20 ARG 65 HB2 -0.27 0.03 0.12 -0.04 1.90 1.74 2avgA20 ARG 65 HB3 -0.06 0.07 -0.02 -0.04 1.80 1.74 2avgA20 ARG 65 HG2 0.13 0.01 -0.03 -0.04 1.67 1.74 2avgA20 ARG 65 HG3 0.06 0.05 -0.01 -0.04 1.67 1.74 2avgA20 ARG 65 HD2 0.05 -0.08 0.19 -0.04 3.22 3.34 2avgA20 ARG 65 HD3 0.15 0.07 0.00 -0.04 3.22 3.40 2avgA20 ALA 66 H -0.08 0.05 0.06 -0.55 8.40 7.88 2avgA20 ALA 66 HA -0.02 0.17 0.42 -0.75 4.34 4.16 2avgA20 ALA 66 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 2avgA20 SER 67 H -0.03 -0.09 -0.45 -0.55 8.46 7.35 2avgA20 SER 67 HA -0.00 0.24 0.74 -0.75 4.49 4.71 2avgA20 SER 67 HB2 -0.01 -0.03 -0.03 -0.04 3.95 3.85 2avgA20 SER 67 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 2avgA20 LYS 68 H 0.01 -0.14 -0.56 -0.55 8.42 7.17 2avgA20 LYS 68 HA 0.08 0.01 0.41 -0.75 4.32 4.06 2avgA20 LYS 68 HB2 0.02 0.10 -0.25 -0.04 1.87 1.70 2avgA20 LYS 68 HB3 0.01 0.17 0.22 -0.04 1.79 2.15 2avgA20 LYS 68 HG2 0.01 -0.41 0.27 -0.04 1.46 1.29 2avgA20 LYS 68 HG3 0.04 0.13 0.08 -0.04 1.46 1.67 2avgA20 LYS 68 HD2 0.01 -0.05 0.04 -0.04 1.69 1.66 2avgA20 LYS 68 HD3 0.01 0.12 0.02 -0.04 1.68 1.78 2avgA20 LYS 68 HE2 -0.01 0.05 0.12 -0.04 2.99 3.11 2avgA20 LYS 68 HE3 -0.02 -0.12 -0.04 -0.04 2.99 2.76 2avgA20 VAL 69 H 0.08 0.47 0.01 -0.55 8.24 8.25 2avgA20 VAL 69 HA 0.04 0.30 0.90 -0.75 4.13 4.62 2avgA20 VAL 69 HB 0.06 -0.12 -0.09 -0.04 2.12 1.93 2avgA20 VAL 69 HG13 0.08 -0.02 -0.40 -0.04 0.97 0.58 2avgA20 VAL 69 HG23 0.03 0.07 -0.38 -0.04 0.95 0.62 2avgA20 TYR 70 H 0.08 0.99 0.30 -0.55 8.29 9.10 2avgA20 TYR 70 HA -0.01 0.36 1.09 -0.75 4.56 5.25 2avgA20 TYR 70 HB2 0.08 -0.04 0.25 -0.04 3.06 3.31 2avgA20 TYR 70 HB3 -0.38 0.03 0.07 -0.04 2.98 2.66 2avgA20 TYR 70 HD2 0.19 -0.03 -0.27 -0.04 7.15 7.00 2avgA20 TYR 70 HE2 0.19 -0.03 -0.07 -0.04 6.85 6.90 2avgA20 LEU 71 H 0.02 0.40 -0.01 -0.55 8.37 8.23 2avgA20 LEU 71 HA 0.14 0.30 0.95 -0.75 4.35 4.99 2avgA20 LEU 71 HB2 0.06 -0.01 -0.11 -0.04 1.64 1.55 2avgA20 LEU 71 HB3 0.03 -0.08 0.07 -0.04 1.64 1.63 2avgA20 LEU 71 HG 0.06 -0.06 -0.36 -0.04 1.64 1.24 2avgA20 LEU 71 HD13 0.10 0.06 -0.30 -0.04 0.93 0.75 2avgA20 LEU 71 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.75 2avgA20 PHE 72 H 0.44 0.69 0.34 -0.55 8.34 9.25 2avgA20 PHE 72 HA 0.15 0.30 0.84 -0.75 4.62 5.15 2avgA20 PHE 72 HB2 0.74 -0.03 0.21 -0.04 3.15 4.03 2avgA20 PHE 72 HB3 0.23 -0.01 -0.00 -0.04 3.06 3.24 2avgA20 PHE 72 HD2 0.29 0.13 -0.03 -0.04 7.28 7.63 2avgA20 PHE 72 HE2 0.24 -0.00 -0.03 -0.04 7.38 7.55 2avgA20 PHE 72 HZ 0.27 0.04 -0.01 -0.04 7.32 7.58 2avgA20 GLU 73 H 0.12 0.29 0.05 -0.55 8.60 8.51 2avgA20 GLU 73 HA -0.05 0.17 0.94 -0.75 4.29 4.59 2avgA20 GLU 73 HB2 0.02 -0.06 0.03 -0.04 2.09 2.04 2avgA20 GLU 73 HB3 -0.14 0.07 -0.03 -0.04 1.99 1.86 2avgA20 GLU 73 HG2 0.05 -0.01 -0.22 -0.04 2.34 2.12 2avgA20 GLU 73 HG3 0.10 0.08 -0.11 -0.04 2.34 2.38 2avgA20 LEU 74 H -0.21 0.66 0.30 -0.55 8.37 8.57 2avgA20 LEU 74 HA -0.31 0.33 0.98 -0.75 4.35 4.59 2avgA20 LEU 74 HB2 -0.13 -0.18 0.29 -0.04 1.64 1.58 2avgA20 LEU 74 HB3 -0.15 -0.03 -0.08 -0.04 1.64 1.35 2avgA20 LEU 74 HG -0.06 -0.02 -0.10 -0.04 1.64 1.42 2avgA20 LEU 74 HD13 -0.70 -0.00 -0.16 -0.04 0.93 0.03 2avgA20 LEU 74 HD23 -0.77 -0.05 -0.31 -0.04 0.89 -0.28 2avgA20 HIS 75 H -0.23 0.90 0.30 -0.55 8.41 8.82 2avgA20 HIS 75 HA -0.21 0.21 1.03 -0.75 4.63 4.91 2avgA20 HIS 75 HB2 -0.30 -0.03 0.24 -0.04 3.26 3.14 2avgA20 HIS 75 HB3 -0.16 0.02 0.09 -0.04 3.20 3.11 2avgA20 HIS 75 HD2 -0.60 0.02 -0.13 -0.04 6.97 6.22 2avgA20 HIS 75 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.59 2avgA20 ILE 76 H -0.22 0.50 0.03 -0.55 8.25 8.00 2avgA20 ILE 76 HA -0.02 0.51 1.35 -0.75 4.18 5.26 2avgA20 ILE 76 HB -0.20 -0.03 0.05 -0.04 1.89 1.67 2avgA20 ILE 76 HG12 -0.06 -0.03 -0.16 -0.04 1.49 1.21 2avgA20 ILE 76 HG13 -0.15 -0.11 -0.42 -0.04 1.21 0.49 2avgA20 ILE 76 HG23 0.13 -0.02 -0.21 -0.04 0.93 0.78 2avgA20 ILE 76 HD13 0.14 -0.01 -0.15 -0.04 0.88 0.82 2avgA20 THR 77 H 0.04 0.79 0.30 -0.55 8.28 8.85 2avgA20 THR 77 HA -0.00 -0.15 1.04 -0.75 4.39 4.53 2avgA20 THR 77 HB 0.01 0.09 0.22 -0.04 4.32 4.60 2avgA20 THR 77 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.08 2avgA20 ASP 78 H 0.03 0.51 0.15 -0.55 8.40 8.55 2avgA20 ASP 78 HA 0.05 -0.12 0.21 -0.75 4.63 4.02 2avgA20 ASP 78 HB2 0.07 0.11 0.02 -0.04 2.71 2.87 2avgA20 ASP 78 HB3 0.04 -0.04 0.06 -0.04 2.70 2.71 2avgA20 ALA 79 H 0.09 0.02 -0.17 -0.55 8.40 7.79 2avgA20 ALA 79 HA 0.35 0.07 0.26 -0.75 4.34 4.27 2avgA20 ALA 79 HB3 0.22 0.01 -0.14 -0.04 1.41 1.46 2avgA20 GLN 80 H 0.06 0.15 0.17 -0.55 8.47 8.31 2avgA20 GLN 80 HA -0.16 0.19 0.59 -0.75 4.36 4.24 2avgA20 GLN 80 HB2 -0.56 0.13 0.12 -0.04 2.15 1.79 2avgA20 GLN 80 HB3 -2.14 -0.06 0.10 -0.04 2.02 -0.11 2avgA20 GLN 80 HG2 -0.57 0.02 -0.14 -0.04 2.40 1.68 2avgA20 GLN 80 HG3 -0.27 -0.20 -0.16 -0.04 2.39 1.71 2avgA20 GLN 80 HE21 -0.09 0.04 -0.02 -0.04 6.97 6.87 2avgA20 GLN 80 HE22 -0.19 -0.01 -0.04 -0.04 7.69 7.41 2avgA20 PRO 81 HA 0.04 0.09 0.21 -0.51 4.44 4.27 2avgA20 PRO 81 HB2 0.01 0.04 0.07 -0.04 2.28 2.35 2avgA20 PRO 81 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 2avgA20 PRO 81 HG2 -0.04 0.04 0.00 -0.04 2.03 2.00 2avgA20 PRO 81 HG3 -0.02 0.09 0.07 -0.04 2.03 2.13 2avgA20 PRO 81 HD2 -0.11 0.09 0.20 -0.04 3.68 3.82 2avgA20 PRO 81 HD3 -0.04 0.22 0.21 -0.04 3.65 4.00 2avgA20 ALA 82 H -0.12 0.03 -0.88 -0.55 8.40 6.88 2avgA20 ALA 82 HA 0.12 0.26 0.82 -0.75 4.34 4.78 2avgA20 ALA 82 HB3 0.09 0.02 -0.01 -0.04 1.41 1.47 2avgA20 PHE 83 H 0.12 0.45 -0.13 -0.55 8.34 8.23 2avgA20 PHE 83 HA -0.09 0.12 0.61 -0.75 4.62 4.50 2avgA20 PHE 83 HB2 0.07 0.23 0.15 -0.04 3.15 3.56 2avgA20 PHE 83 HB3 -0.01 -0.13 0.01 -0.04 3.06 2.89 2avgA20 PHE 83 HD2 -0.18 0.01 -0.01 -0.04 7.28 7.06 2avgA20 PHE 83 HE2 -0.22 0.09 -0.04 -0.04 7.38 7.17 2avgA20 PHE 83 HZ -0.15 0.06 -0.03 -0.04 7.32 7.16 2avgA20 THR 84 H 0.21 0.10 -0.09 -0.55 8.28 7.95 2avgA20 THR 84 HA 0.17 0.18 0.53 -0.75 4.39 4.52 2avgA20 THR 84 HB 0.14 0.05 0.04 -0.04 4.32 4.51 2avgA20 THR 84 HG23 0.09 -0.00 -0.01 -0.04 1.22 1.26 2avgA20 GLY 85 H 0.24 0.51 0.10 -0.55 8.43 8.73 2avgA20 GLY 85 HA2 -0.17 -0.14 0.24 -0.51 4.01 3.43 2avgA20 GLY 85 HA3 0.39 0.03 0.39 -0.51 4.01 4.30 2avgA20 GLY 86 H -0.25 -0.18 -0.25 -0.55 8.43 7.19 2avgA20 GLY 86 HA2 -0.06 0.23 0.16 -0.51 4.01 3.83 2avgA20 GLY 86 HA3 -0.02 0.11 0.24 -0.51 4.01 3.82 2avgA20 TYR 87 H -0.11 0.25 -0.21 -0.55 8.29 7.67 2avgA20 TYR 87 HA -0.17 0.29 0.48 -0.75 4.56 4.40 2avgA20 TYR 87 HB2 -1.51 0.05 0.05 -0.04 3.06 1.61 2avgA20 TYR 87 HB3 -0.36 0.02 -0.01 -0.04 2.98 2.60 2avgA20 TYR 87 HD2 -0.15 0.11 -0.08 -0.04 7.15 6.99 2avgA20 TYR 87 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 2avgA20 ARG 88 H 0.13 0.24 0.07 -0.55 8.46 8.36 2avgA20 ARG 88 HA -0.20 0.36 1.02 -0.75 4.34 4.77 2avgA20 ARG 88 HB2 -0.16 -0.01 0.12 -0.04 1.90 1.82 2avgA20 ARG 88 HB3 -0.17 -0.02 -0.09 -0.04 1.80 1.48 2avgA20 ARG 88 HG2 -0.14 -0.04 -0.17 -0.04 1.67 1.28 2avgA20 ARG 88 HG3 -0.11 0.07 -0.38 -0.04 1.67 1.21 2avgA20 ARG 88 HD2 -0.20 -0.03 -0.10 -0.04 3.22 2.86 2avgA20 ARG 88 HD3 -0.56 0.07 -0.06 -0.04 3.22 2.62 2avgA20 CYS 89 H -0.16 0.60 0.24 -0.55 8.50 8.64 2avgA20 CYS 89 HA -0.49 0.19 0.95 -0.75 4.58 4.47 2avgA20 CYS 89 HB2 -0.21 -0.05 0.12 -0.04 2.97 2.79 2avgA20 CYS 89 HB3 -1.25 -0.00 -0.03 -0.04 2.97 1.64 2avgA20 GLU 90 H -0.32 0.72 0.26 -0.55 8.60 8.72 2avgA20 GLU 90 HA -0.49 0.23 1.17 -0.75 4.29 4.45 2avgA20 GLU 90 HB2 -0.13 0.01 0.19 -0.04 2.09 2.12 2avgA20 GLU 90 HB3 -0.17 0.01 0.02 -0.04 1.99 1.81 2avgA20 GLU 90 HG2 -0.15 -0.02 -0.18 -0.04 2.34 1.93 2avgA20 GLU 90 HG3 -0.17 -0.01 -0.53 -0.04 2.34 1.59 2avgA20 VAL 91 H -0.63 0.57 0.28 -0.55 8.24 7.90 2avgA20 VAL 91 HA -0.22 0.28 1.15 -0.75 4.13 4.58 2avgA20 VAL 91 HB -0.19 -0.03 -0.08 -0.04 2.12 1.78 2avgA20 VAL 91 HG13 -0.44 -0.00 -0.04 -0.04 0.97 0.45 2avgA20 VAL 91 HG23 -0.08 -0.01 -0.35 -0.04 0.95 0.46 2avgA20 SER 92 H -0.07 0.69 0.25 -0.55 8.46 8.78 2avgA20 SER 92 HA 0.08 0.19 1.00 -0.75 4.49 5.01 2avgA20 SER 92 HB2 0.20 0.02 -0.19 -0.04 3.95 3.95 2avgA20 SER 92 HB3 0.06 -0.01 0.17 -0.04 3.93 4.11 2avgA20 THR 93 H 0.02 0.71 0.27 -0.55 8.28 8.73 2avgA20 THR 93 HA 0.02 0.22 0.86 -0.75 4.39 4.73 2avgA20 THR 93 HB -0.00 -0.14 0.02 -0.04 4.32 4.16 2avgA20 THR 93 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 2avgA20 LYS 94 H 0.02 0.21 0.14 -0.55 8.42 8.24 2avgA20 LYS 94 HA 0.01 0.10 0.43 -0.75 4.32 4.10 2avgA20 LYS 94 HB2 0.01 0.10 0.07 -0.04 1.87 2.01 2avgA20 LYS 94 HB3 0.01 -0.01 0.19 -0.04 1.79 1.94 2avgA20 LYS 94 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 2avgA20 LYS 94 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 2avgA20 LYS 94 HD2 0.00 0.09 -0.00 -0.04 1.69 1.73 2avgA20 LYS 94 HD3 0.01 -0.16 -0.12 -0.04 1.68 1.36 2avgA20 LYS 94 HE2 0.00 -0.14 0.08 -0.04 2.99 2.89 2avgA20 LYS 94 HE3 0.01 0.19 0.15 -0.04 2.99 3.30 2avgA20 ASP 95 H 0.01 -0.16 0.38 -0.55 8.40 8.08 2avgA20 ASP 95 HA 0.01 0.20 0.82 -0.75 4.63 4.91 2avgA20 ASP 95 HB2 0.00 0.03 -0.18 -0.04 2.71 2.52 2avgA20 ASP 95 HB3 0.01 -0.18 0.04 -0.04 2.70 2.52 2avgA20 LYS 96 H 0.01 0.10 0.31 -0.55 8.42 8.29 2avgA20 LYS 96 HA 0.02 0.13 0.90 -0.75 4.32 4.62 2avgA20 LYS 96 HB2 -0.01 -0.08 0.18 -0.04 1.87 1.92 2avgA20 LYS 96 HB3 -0.03 0.02 0.01 -0.04 1.79 1.74 2avgA20 LYS 96 HG2 -0.01 0.12 0.11 -0.04 1.46 1.64 2avgA20 LYS 96 HG3 -0.00 0.02 0.12 -0.04 1.46 1.56 2avgA20 LYS 96 HD2 -0.00 -0.18 0.17 -0.04 1.69 1.64 2avgA20 LYS 96 HD3 -0.02 -0.03 0.07 -0.04 1.68 1.66 2avgA20 LYS 96 HE2 0.01 -0.14 0.07 -0.04 2.99 2.89 2avgA20 LYS 96 HE3 -0.01 0.12 -0.01 -0.04 2.99 3.06 2avgA20 PHE 97 H 0.07 0.25 0.29 -0.55 8.34 8.39 2avgA20 PHE 97 HA -0.14 0.30 0.96 -0.75 4.62 4.98 2avgA20 PHE 97 HB2 -0.08 0.02 -0.09 -0.04 3.15 2.96 2avgA20 PHE 97 HB3 -0.09 -0.02 0.13 -0.04 3.06 3.04 2avgA20 PHE 97 HD2 -0.11 -0.05 -0.09 -0.04 7.28 7.00 2avgA20 PHE 97 HE2 -0.11 -0.03 -0.13 -0.04 7.38 7.07 2avgA20 PHE 97 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.04 2avgA20 ASP 98 H -0.89 0.53 0.25 -0.55 8.40 7.74 2avgA20 ASP 98 HA -0.46 0.16 0.86 -0.75 4.63 4.44 2avgA20 ASP 98 HB2 -1.04 -0.06 -0.02 -0.04 2.71 1.54 2avgA20 ASP 98 HB3 -1.62 0.08 -0.02 -0.04 2.70 1.10 2avgA20 CYS 99 H -0.43 0.23 0.22 -0.55 8.50 7.98 2avgA20 CYS 99 HA -0.49 0.47 1.12 -0.75 4.58 4.93 2avgA20 CYS 99 HB2 -0.15 0.02 -0.06 -0.04 2.97 2.74 2avgA20 CYS 99 HB3 -0.36 0.00 -0.05 -0.04 2.97 2.52 2avgA20 SER 100 H -0.02 0.64 0.29 -0.55 8.46 8.82 2avgA20 SER 100 HA 0.17 0.15 1.00 -0.75 4.49 5.06 2avgA20 SER 100 HB2 0.20 0.11 0.03 -0.04 3.95 4.25 2avgA20 SER 100 HB3 0.56 -0.02 -0.11 -0.04 3.93 4.33 2avgA20 ASN 101 H 0.10 0.19 0.12 -0.55 8.53 8.40 2avgA20 ASN 101 HA -0.13 0.27 0.97 -0.75 4.76 5.12 2avgA20 ASN 101 HB2 -0.02 0.01 -0.09 -0.04 2.88 2.75 2avgA20 ASN 101 HB3 -0.04 0.02 -0.09 -0.04 2.79 2.63 2avgA20 ASN 101 HD21 0.08 0.02 0.35 -0.04 7.03 7.44 2avgA20 ASN 101 HD22 0.05 0.01 0.09 -0.04 7.74 7.85 2avgA20 PHE 102 H -0.47 0.53 0.10 -0.55 8.34 7.94 2avgA20 PHE 102 HA 0.02 0.10 0.73 -0.75 4.62 4.72 2avgA20 PHE 102 HB2 -0.01 -0.08 -0.22 -0.04 3.15 2.80 2avgA20 PHE 102 HB3 -0.01 0.13 -0.18 -0.04 3.06 2.96 2avgA20 PHE 102 HD2 -0.26 -0.03 -0.52 -0.04 7.28 6.43 2avgA20 PHE 102 HE2 -1.18 -0.08 -0.16 -0.04 7.38 5.92 2avgA20 PHE 102 HZ 0.32 -0.09 -0.17 -0.04 7.32 7.34 2avgA20 ASN 103 H 0.21 0.08 0.18 -0.55 8.53 8.44 2avgA20 ASN 103 HA 0.13 0.52 0.76 -0.75 4.76 5.41 2avgA20 ASN 103 HB2 0.13 0.05 -0.07 -0.04 2.88 2.95 2avgA20 ASN 103 HB3 0.09 0.02 -0.01 -0.04 2.79 2.85 2avgA20 ASN 103 HD21 0.10 0.05 0.04 -0.04 7.03 7.18 2avgA20 ASN 103 HD22 0.10 -0.01 0.03 -0.04 7.74 7.82 2avgA20 LEU 104 H 0.26 0.27 0.20 -0.55 8.37 8.54 2avgA20 LEU 104 HA 0.30 0.63 0.92 -0.75 4.35 5.45 2avgA20 LEU 104 HB2 0.53 0.14 -0.03 -0.04 1.64 2.24 2avgA20 LEU 104 HB3 0.69 -0.15 0.12 -0.04 1.64 2.26 2avgA20 LEU 104 HG 0.27 0.01 -0.53 -0.04 1.64 1.35 2avgA20 LEU 104 HD13 0.19 0.03 -0.22 -0.04 0.93 0.89 2avgA20 LEU 104 HD23 0.40 -0.06 -0.06 -0.04 0.89 1.14 2avgA20 THR 105 H 0.20 0.62 0.16 -0.55 8.28 8.71 2avgA20 THR 105 HA 0.14 0.06 0.64 -0.75 4.39 4.47 2avgA20 THR 105 HB 0.19 -0.06 0.24 -0.04 4.32 4.65 2avgA20 THR 105 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.05 2avgA20 VAL 106 H 0.16 0.18 0.26 -0.55 8.24 8.29 2avgA20 VAL 106 HA 0.20 0.28 0.64 -0.75 4.13 4.50 2avgA20 VAL 106 HB 0.21 -0.05 -0.14 -0.04 2.12 2.10 2avgA20 VAL 106 HG13 0.14 0.05 0.15 -0.04 0.97 1.27 2avgA20 VAL 106 HG23 0.10 0.00 -0.69 -0.04 0.95 0.32 2avgA20 HIS 107 H 0.29 0.99 0.52 -0.55 8.41 9.67 2avgA20 HIS 107 HA 0.04 0.07 0.53 -0.75 4.63 4.52 2avgA20 HIS 107 HB2 0.04 -0.13 0.19 -0.04 3.26 3.31 2avgA20 HIS 107 HB3 0.03 0.06 0.00 -0.04 3.20 3.25 2avgA20 HIS 107 HD2 0.06 0.45 0.05 -0.04 6.97 7.48 2avgA20 HIS 107 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 2avgA20 GLU 108 H 0.04 0.32 0.31 -0.55 8.60 8.72 2avgA20 GLU 108 HA 0.05 0.11 0.88 -0.75 4.29 4.58 2avgA20 GLU 108 HB2 0.03 -0.00 0.17 -0.04 2.09 2.24 2avgA20 GLU 108 HB3 0.02 -0.07 0.30 -0.04 1.99 2.19 2avgA20 GLU 108 HG2 0.02 0.01 -0.16 -0.04 2.34 2.16 2avgA20 GLU 108 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2avgA20 ALA 109 H 0.01 0.08 0.18 -0.55 8.40 8.12 2avgA20 ALA 109 HA 0.02 0.22 0.74 -0.75 4.34 4.57 2avgA20 ALA 109 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2avgA20 MET 110 H 0.02 0.12 0.06 -0.55 8.47 8.12 2avgA20 MET 110 HA 0.03 0.25 0.66 -0.75 4.52 4.71 2avgA20 MET 110 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 2avgA20 MET 110 HB3 0.03 0.04 -0.00 -0.04 2.03 2.06 2avgA20 MET 110 HG2 0.02 -0.03 0.09 -0.04 2.63 2.67 2avgA20 MET 110 HG3 0.01 0.01 0.06 -0.04 2.56 2.60 2avgA20 MET 110 HE3 0.02 0.01 0.00 -0.04 2.10 2.09