============================================================================= 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 -6.303 -5.030 -3.251 -99.200 -91.000 PHE 24 1.000 5.543 0.003 -3.039 -99.200 -91.000 TRP 41 1.040 -1.609 1.179 2.489 -99.200 -91.000 TRP6 41 1.020 -0.757 0.575 0.387 -99.200 -91.000 PHE 42 1.000 3.980 -5.959 7.347 -99.200 -91.000 TRP 46 1.040 11.683 -4.574 8.876 -99.200 -91.000 TRP6 46 1.020 11.549 -2.578 10.123 -99.200 -91.000 HIS 56 0.900 10.411 6.545 6.014 -99.200 -91.000 HIS 60 0.900 0.509 12.008 1.835 -99.200 -91.000 TYR 63 0.840 -12.406 11.479 0.199 -99.200 -91.000 TYR 70 0.840 -11.667 6.342 0.795 -99.200 -91.000 PHE 72 1.000 -5.890 4.105 1.393 -99.200 -91.000 HIS 75 0.900 3.858 10.205 -3.304 -99.200 -91.000 PHE 83 1.000 12.695 0.548 4.402 -99.200 -91.000 TYR 87 0.840 6.989 -1.366 0.617 -99.200 -91.000 PHE 97 1.000 -9.465 -10.547 3.624 -99.200 -91.000 PHE 102 1.000 1.841 -3.846 -2.613 -99.200 -91.000 HIS 107 0.900 18.155 -4.113 -7.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2avgA8 ASP 1 H 0.01 0.00 0.17 -0.55 8.40 8.03 2avgA8 ASP 1 HA 0.02 -0.07 -0.05 -0.75 4.63 3.78 2avgA8 ASP 1 HB2 0.02 -0.03 0.10 -0.04 2.71 2.75 2avgA8 ASP 1 HB3 0.03 -0.14 0.04 -0.04 2.70 2.58 2avgA8 ASP 2 H 0.02 0.02 -0.06 -0.55 8.40 7.83 2avgA8 ASP 2 HA 0.01 0.25 0.80 -0.75 4.63 4.94 2avgA8 ASP 2 HB2 0.01 0.06 -0.01 -0.04 2.71 2.73 2avgA8 ASP 2 HB3 0.02 -0.13 0.05 -0.04 2.70 2.60 2avgA8 PRO 3 HA 0.02 -0.02 0.26 -0.51 4.44 4.20 2avgA8 PRO 3 HB2 0.02 0.03 0.18 -0.04 2.28 2.47 2avgA8 PRO 3 HB3 0.02 0.05 0.06 -0.04 2.02 2.10 2avgA8 PRO 3 HG2 0.01 0.05 0.08 -0.04 2.03 2.14 2avgA8 PRO 3 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2avgA8 PRO 3 HD2 0.01 0.10 0.15 -0.04 3.68 3.91 2avgA8 PRO 3 HD3 0.01 0.22 0.22 -0.04 3.65 4.07 2avgA8 ILE 4 H 0.03 0.04 0.32 -0.55 8.25 8.08 2avgA8 ILE 4 HA 0.04 0.19 0.82 -0.75 4.18 4.47 2avgA8 ILE 4 HB 0.03 -0.03 0.18 -0.04 1.89 2.03 2avgA8 ILE 4 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.40 2avgA8 ILE 4 HG13 0.03 -0.05 0.00 -0.04 1.21 1.16 2avgA8 ILE 4 HG23 0.05 -0.01 -0.27 -0.04 0.93 0.66 2avgA8 ILE 4 HD13 0.02 0.02 -0.43 -0.04 0.88 0.45 2avgA8 GLY 5 H 0.04 -0.02 0.19 -0.55 8.43 8.09 2avgA8 GLY 5 HA2 0.05 0.04 0.27 -0.51 4.01 3.86 2avgA8 GLY 5 HA3 0.05 0.24 0.65 -0.51 4.01 4.43 2avgA8 LEU 6 H 0.06 -0.03 0.04 -0.55 8.37 7.89 2avgA8 LEU 6 HA 0.08 0.15 0.17 -0.75 4.35 3.99 2avgA8 LEU 6 HB2 0.04 -0.08 0.07 -0.04 1.64 1.62 2avgA8 LEU 6 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 2avgA8 LEU 6 HG 0.04 0.00 -0.17 -0.04 1.64 1.47 2avgA8 LEU 6 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2avgA8 LEU 6 HD23 -0.05 -0.03 -0.21 -0.04 0.89 0.56 2avgA8 PHE 7 H 0.18 0.03 -0.29 -0.55 8.34 7.71 2avgA8 PHE 7 HA -0.03 0.19 0.67 -0.75 4.62 4.69 2avgA8 PHE 7 HB2 -0.05 -0.08 0.01 -0.04 3.15 2.99 2avgA8 PHE 7 HB3 -0.03 0.04 0.08 -0.04 3.06 3.11 2avgA8 PHE 7 HD2 -0.08 -0.01 -0.17 -0.04 7.28 6.98 2avgA8 PHE 7 HE2 -0.15 -0.02 -0.19 -0.04 7.38 6.98 2avgA8 PHE 7 HZ -0.12 0.02 -0.06 -0.04 7.32 7.12 2avgA8 VAL 8 H -0.00 0.42 0.27 -0.55 8.24 8.38 2avgA8 VAL 8 HA 0.02 0.07 0.50 -0.75 4.13 3.96 2avgA8 VAL 8 HB 0.00 -0.08 -0.12 -0.04 2.12 1.89 2avgA8 VAL 8 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2avgA8 VAL 8 HG23 0.06 0.02 -0.06 -0.04 0.95 0.93 2avgA8 MET 9 H -0.18 0.62 0.24 -0.55 8.47 8.60 2avgA8 MET 9 HA -0.13 0.16 0.68 -0.75 4.52 4.47 2avgA8 MET 9 HB2 -0.07 -0.20 0.08 -0.04 2.15 1.92 2avgA8 MET 9 HB3 -0.10 0.14 -0.07 -0.04 2.03 1.97 2avgA8 MET 9 HG2 -0.04 0.03 -0.35 -0.04 2.63 2.22 2avgA8 MET 9 HG3 -0.03 -0.05 -0.08 -0.04 2.56 2.36 2avgA8 MET 9 HE3 -0.02 -0.02 0.01 -0.04 2.10 2.03 2avgA8 ARG 10 H -0.19 0.19 0.10 -0.55 8.46 8.01 2avgA8 ARG 10 HA -0.56 0.17 0.98 -0.75 4.34 4.17 2avgA8 ARG 10 HB2 0.01 0.08 0.05 -0.04 1.90 2.00 2avgA8 ARG 10 HB3 -0.14 -0.03 -0.01 -0.04 1.80 1.58 2avgA8 ARG 10 HG2 -0.05 -0.05 0.12 -0.04 1.67 1.66 2avgA8 ARG 10 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.63 2avgA8 ARG 10 HD2 0.09 -0.01 0.02 -0.04 3.22 3.28 2avgA8 ARG 10 HD3 0.20 0.00 0.02 -0.04 3.22 3.40 2avgA8 PRO 11 HA -0.18 0.11 0.70 -0.51 4.44 4.56 2avgA8 PRO 11 HB2 -0.22 0.10 0.05 -0.04 2.28 2.17 2avgA8 PRO 11 HB3 -0.02 -0.14 -0.08 -0.04 2.02 1.74 2avgA8 PRO 11 HG2 -1.93 0.05 -0.04 -0.04 2.03 0.08 2avgA8 PRO 11 HG3 0.26 -0.00 -0.14 -0.04 2.03 2.11 2avgA8 PRO 11 HD2 -0.45 0.05 0.21 -0.04 3.68 3.45 2avgA8 PRO 11 HD3 -0.26 0.16 0.16 -0.04 3.65 3.67 2avgA8 GLN 12 H -0.08 0.11 0.24 -0.55 8.47 8.20 2avgA8 GLN 12 HA 0.06 0.23 0.94 -0.75 4.36 4.83 2avgA8 GLN 12 HB2 -0.00 0.06 0.08 -0.04 2.15 2.24 2avgA8 GLN 12 HB3 0.05 -0.15 0.17 -0.04 2.02 2.06 2avgA8 GLN 12 HG2 -0.06 0.03 -0.06 -0.04 2.40 2.27 2avgA8 GLN 12 HG3 -0.00 -0.02 -0.00 -0.04 2.39 2.33 2avgA8 GLN 12 HE21 0.08 -0.13 0.09 -0.04 6.97 6.97 2avgA8 GLN 12 HE22 0.09 0.02 -0.02 -0.04 7.69 7.74 2avgA8 ASP 13 H 0.16 0.06 0.17 -0.55 8.40 8.24 2avgA8 ASP 13 HA 0.36 0.13 0.24 -0.75 4.63 4.61 2avgA8 ASP 13 HB2 0.13 -0.19 0.34 -0.04 2.71 2.95 2avgA8 ASP 13 HB3 0.19 -0.30 0.31 -0.04 2.70 2.86 2avgA8 GLY 14 H 0.09 0.15 0.20 -0.55 8.43 8.32 2avgA8 GLY 14 HA2 -0.03 -0.03 0.50 -0.51 4.01 3.94 2avgA8 GLY 14 HA3 -0.08 0.15 0.46 -0.51 4.01 4.03 2avgA8 GLU 15 H -0.05 0.21 0.17 -0.55 8.60 8.38 2avgA8 GLU 15 HA -0.07 0.20 1.12 -0.75 4.29 4.78 2avgA8 GLU 15 HB2 -0.05 -0.02 0.24 -0.04 2.09 2.22 2avgA8 GLU 15 HB3 -0.24 0.08 0.10 -0.04 1.99 1.88 2avgA8 GLU 15 HG2 0.14 0.01 0.03 -0.04 2.34 2.48 2avgA8 GLU 15 HG3 0.07 -0.08 -0.03 -0.04 2.34 2.25 2avgA8 VAL 16 H -0.17 0.51 0.21 -0.55 8.24 8.23 2avgA8 VAL 16 HA -0.17 0.21 1.03 -0.75 4.13 4.45 2avgA8 VAL 16 HB -0.06 -0.01 0.21 -0.04 2.12 2.21 2avgA8 VAL 16 HG13 -0.10 0.03 -0.16 -0.04 0.97 0.70 2avgA8 VAL 16 HG23 0.01 0.00 -0.30 -0.04 0.95 0.62 2avgA8 THR 17 H -0.06 0.14 0.23 -0.55 8.28 8.04 2avgA8 THR 17 HA 0.06 0.22 0.96 -0.75 4.39 4.87 2avgA8 THR 17 HB 0.02 -0.01 -0.10 -0.04 4.32 4.20 2avgA8 THR 17 HG23 0.07 0.01 0.09 -0.04 1.22 1.36 2avgA8 VAL 18 H 0.07 0.53 0.15 -0.55 8.24 8.44 2avgA8 VAL 18 HA 0.06 0.20 0.52 -0.75 4.13 4.15 2avgA8 VAL 18 HB 0.04 -0.00 0.21 -0.04 2.12 2.33 2avgA8 VAL 18 HG13 0.02 0.07 -0.05 -0.04 0.97 0.98 2avgA8 VAL 18 HG23 0.06 0.06 -0.06 -0.04 0.95 0.96 2avgA8 GLY 19 H 0.04 0.11 0.27 -0.55 8.43 8.31 2avgA8 GLY 19 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 2avgA8 GLY 19 HA3 0.02 0.23 0.86 -0.51 4.01 4.62 2avgA8 GLY 20 H 0.02 0.34 0.12 -0.55 8.43 8.37 2avgA8 GLY 20 HA2 0.00 0.26 0.96 -0.51 4.01 4.73 2avgA8 GLY 20 HA3 -0.01 -0.05 0.53 -0.51 4.01 3.97 2avgA8 SER 21 H -0.02 0.29 0.29 -0.55 8.46 8.47 2avgA8 SER 21 HA 0.01 -0.11 0.70 -0.75 4.49 4.34 2avgA8 SER 21 HB2 -0.05 0.11 0.02 -0.04 3.95 3.99 2avgA8 SER 21 HB3 -0.00 0.09 -0.01 -0.04 3.93 3.97 2avgA8 ILE 22 H -0.07 0.75 0.34 -0.55 8.25 8.72 2avgA8 ILE 22 HA -0.25 0.08 0.38 -0.75 4.18 3.63 2avgA8 ILE 22 HB -0.12 -0.03 -0.05 -0.04 1.89 1.66 2avgA8 ILE 22 HG12 -0.34 -0.04 -0.12 -0.04 1.49 0.96 2avgA8 ILE 22 HG13 -1.35 0.04 -0.13 -0.04 1.21 -0.27 2avgA8 ILE 22 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.75 2avgA8 ILE 22 HD13 -0.31 0.04 0.01 -0.04 0.88 0.58 2avgA8 THR 23 H -0.61 0.27 0.12 -0.55 8.28 7.51 2avgA8 THR 23 HA -0.36 0.21 0.98 -0.75 4.39 4.47 2avgA8 THR 23 HB -0.26 -0.02 0.04 -0.04 4.32 4.03 2avgA8 THR 23 HG23 -0.29 0.06 -0.01 -0.04 1.22 0.94 2avgA8 PHE 24 H -0.16 0.35 0.30 -0.55 8.34 8.28 2avgA8 PHE 24 HA -0.14 0.19 0.92 -0.75 4.62 4.83 2avgA8 PHE 24 HB2 -0.10 -0.07 0.04 -0.04 3.15 2.98 2avgA8 PHE 24 HB3 -0.06 0.02 0.04 -0.04 3.06 3.02 2avgA8 PHE 24 HD2 -0.16 0.06 -0.06 -0.04 7.28 7.08 2avgA8 PHE 24 HE2 -0.42 0.01 -0.19 -0.04 7.38 6.74 2avgA8 PHE 24 HZ -0.91 -0.08 -0.20 -0.04 7.32 6.09 2avgA8 SER 25 H 0.02 0.19 0.16 -0.55 8.46 8.28 2avgA8 SER 25 HA 0.07 0.21 0.95 -0.75 4.49 4.97 2avgA8 SER 25 HB2 -0.00 0.01 -0.10 -0.04 3.95 3.82 2avgA8 SER 25 HB3 -0.03 0.04 -0.03 -0.04 3.93 3.87 2avgA8 ALA 26 H 0.24 0.61 0.17 -0.55 8.40 8.88 2avgA8 ALA 26 HA -0.03 0.28 0.87 -0.75 4.34 4.69 2avgA8 ALA 26 HB3 0.43 -0.03 0.03 -0.04 1.41 1.81 2avgA8 ARG 27 H -0.08 0.41 0.28 -0.55 8.46 8.52 2avgA8 ARG 27 HA 0.16 0.34 1.13 -0.75 4.34 5.21 2avgA8 ARG 27 HB2 -0.02 -0.09 0.07 -0.04 1.90 1.82 2avgA8 ARG 27 HB3 0.04 0.02 -0.08 -0.04 1.80 1.75 2avgA8 ARG 27 HG2 0.04 -0.01 -0.19 -0.04 1.67 1.47 2avgA8 ARG 27 HG3 0.01 -0.02 -0.23 -0.04 1.67 1.38 2avgA8 ARG 27 HD2 -0.01 0.04 -0.15 -0.04 3.22 3.05 2avgA8 ARG 27 HD3 0.01 0.00 -0.13 -0.04 3.22 3.06 2avgA8 VAL 28 H 0.25 0.86 0.43 -0.55 8.24 9.24 2avgA8 VAL 28 HA 0.09 0.35 1.21 -0.75 4.13 5.03 2avgA8 VAL 28 HB 0.32 -0.05 0.07 -0.04 2.12 2.42 2avgA8 VAL 28 HG13 0.08 0.02 -0.11 -0.04 0.97 0.92 2avgA8 VAL 28 HG23 0.10 0.00 -0.24 -0.04 0.95 0.76 2avgA8 ALA 29 H 0.11 0.54 0.27 -0.55 8.40 8.77 2avgA8 ALA 29 HA 0.13 0.34 0.61 -0.75 4.34 4.66 2avgA8 ALA 29 HB3 0.08 0.02 -0.16 -0.04 1.41 1.31 2avgA8 GLY 30 H 0.22 0.47 0.07 -0.55 8.43 8.65 2avgA8 GLY 30 HA2 0.39 0.02 0.43 -0.51 4.01 4.34 2avgA8 GLY 30 HA3 0.27 -0.06 0.21 -0.51 4.01 3.92 2avgA8 ALA 31 H 0.10 0.07 -0.02 -0.55 8.40 8.00 2avgA8 ALA 31 HA 0.06 0.06 0.27 -0.75 4.34 3.98 2avgA8 ALA 31 HB3 0.05 0.05 -0.18 -0.04 1.41 1.30 2avgA8 SER 32 H 0.04 0.15 0.08 -0.55 8.46 8.19 2avgA8 SER 32 HA 0.03 0.25 0.81 -0.75 4.49 4.83 2avgA8 SER 32 HB2 0.02 0.02 0.17 -0.04 3.95 4.12 2avgA8 SER 32 HB3 0.03 -0.00 0.04 -0.04 3.93 3.96 2avgA8 LEU 33 H 0.04 0.02 -0.37 -0.55 8.37 7.51 2avgA8 LEU 33 HA 0.02 0.00 0.33 -0.75 4.35 3.95 2avgA8 LEU 33 HB2 0.02 -0.20 0.06 -0.04 1.64 1.47 2avgA8 LEU 33 HB3 0.03 -0.04 0.01 -0.04 1.64 1.59 2avgA8 LEU 33 HG 0.01 0.33 -0.27 -0.04 1.64 1.67 2avgA8 LEU 33 HD13 0.02 -0.05 -0.06 -0.04 0.93 0.81 2avgA8 LEU 33 HD23 0.03 0.03 -0.45 -0.04 0.89 0.46 2avgA8 LEU 34 H 0.01 -0.03 0.12 -0.55 8.37 7.93 2avgA8 LEU 34 HA 0.01 0.09 0.33 -0.75 4.35 4.03 2avgA8 LEU 34 HB2 0.01 -0.06 0.19 -0.04 1.64 1.74 2avgA8 LEU 34 HB3 0.01 -0.05 0.14 -0.04 1.64 1.70 2avgA8 LEU 34 HG 0.01 0.05 -0.05 -0.04 1.64 1.61 2avgA8 LEU 34 HD13 0.01 0.01 0.05 -0.04 0.93 0.95 2avgA8 LEU 34 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 2avgA8 LYS 35 H 0.01 0.06 -0.04 -0.55 8.42 7.89 2avgA8 LYS 35 HA 0.01 0.21 0.21 -0.75 4.32 3.99 2avgA8 LYS 35 HB2 0.00 0.06 0.06 -0.04 1.87 1.95 2avgA8 LYS 35 HB3 0.01 0.08 0.13 -0.04 1.79 1.96 2avgA8 LYS 35 HG2 0.00 -0.00 -0.06 -0.04 1.46 1.36 2avgA8 LYS 35 HG3 0.00 -0.15 -0.19 -0.04 1.46 1.08 2avgA8 LYS 35 HD2 -0.00 -0.17 -0.04 -0.04 1.69 1.44 2avgA8 LYS 35 HD3 -0.01 0.24 -0.21 -0.04 1.68 1.66 2avgA8 LYS 35 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2avgA8 LYS 35 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 2avgA8 PRO 36 HA -0.01 0.20 0.32 -0.51 4.44 4.43 2avgA8 PRO 36 HB2 -0.08 0.01 -0.01 -0.04 2.28 2.16 2avgA8 PRO 36 HB3 -0.11 0.02 0.07 -0.04 2.02 1.95 2avgA8 PRO 36 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 2avgA8 PRO 36 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 2avgA8 PRO 36 HD2 -0.00 0.06 0.14 -0.04 3.68 3.85 2avgA8 PRO 36 HD3 0.01 0.17 0.11 -0.04 3.65 3.91 2avgA8 PRO 37 HA -0.04 -0.05 0.26 -0.51 4.44 4.10 2avgA8 PRO 37 HB2 -0.07 -0.04 -0.21 -0.04 2.28 1.92 2avgA8 PRO 37 HB3 -0.04 -0.06 -0.08 -0.04 2.02 1.80 2avgA8 PRO 37 HG2 -0.07 -0.04 -0.18 -0.04 2.03 1.69 2avgA8 PRO 37 HG3 0.01 0.21 -0.00 -0.04 2.03 2.20 2avgA8 PRO 37 HD2 -0.24 0.01 0.15 -0.04 3.68 3.55 2avgA8 PRO 37 HD3 -0.01 0.35 0.24 -0.04 3.65 4.19 2avgA8 VAL 38 H -0.05 0.27 0.09 -0.55 8.24 8.00 2avgA8 VAL 38 HA -0.04 0.17 0.98 -0.75 4.13 4.48 2avgA8 VAL 38 HB -0.04 -0.03 0.30 -0.04 2.12 2.30 2avgA8 VAL 38 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 2avgA8 VAL 38 HG23 -0.02 0.05 0.13 -0.04 0.95 1.07 2avgA8 VAL 39 H -0.08 0.34 -0.01 -0.55 8.24 7.93 2avgA8 VAL 39 HA -0.24 0.23 1.04 -0.75 4.13 4.40 2avgA8 VAL 39 HB -0.67 -0.01 -0.01 -0.04 2.12 1.40 2avgA8 VAL 39 HG13 -0.61 -0.00 -0.28 -0.04 0.97 0.03 2avgA8 VAL 39 HG23 -0.13 0.03 -0.25 -0.04 0.95 0.55 2avgA8 LYS 40 H -0.21 0.62 0.22 -0.55 8.42 8.50 2avgA8 LYS 40 HA -0.00 0.09 1.04 -0.75 4.32 4.70 2avgA8 LYS 40 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 2avgA8 LYS 40 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 2avgA8 LYS 40 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 2avgA8 LYS 40 HG3 -0.13 0.28 0.28 -0.04 1.46 1.85 2avgA8 LYS 40 HD2 -0.12 -0.03 0.08 -0.04 1.69 1.58 2avgA8 LYS 40 HD3 -0.07 -0.02 -0.21 -0.04 1.68 1.34 2avgA8 LYS 40 HE2 0.02 0.01 -0.11 -0.04 2.99 2.87 2avgA8 LYS 40 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 2avgA8 TRP 41 H 0.24 0.14 0.15 -0.55 7.97 7.95 2avgA8 TRP 41 HA -0.02 0.20 0.92 -0.75 4.62 4.96 2avgA8 TRP 41 HB2 -0.05 -0.08 0.08 -0.04 3.23 3.13 2avgA8 TRP 41 HB3 -0.04 0.00 -0.09 -0.04 3.23 3.05 2avgA8 TRP 41 HD1 -0.18 0.07 -0.13 -0.04 7.22 6.94 2avgA8 TRP 41 HE1 -0.72 0.03 -0.14 -0.04 10.20 9.33 2avgA8 TRP 41 HE3 0.06 0.06 -0.12 -0.04 7.59 7.55 2avgA8 TRP 41 HZ2 0.09 0.06 -0.03 -0.04 7.44 7.51 2avgA8 TRP 41 HZ3 0.33 0.03 -0.12 -0.04 7.13 7.33 2avgA8 TRP 41 HH2 0.01 -0.02 -0.15 -0.04 7.19 6.99 2avgA8 PHE 42 H 0.25 0.32 0.11 -0.55 8.34 8.47 2avgA8 PHE 42 HA -0.05 0.02 0.89 -0.75 4.62 4.73 2avgA8 PHE 42 HB2 -0.08 0.06 0.06 -0.04 3.15 3.14 2avgA8 PHE 42 HB3 -0.14 -0.25 0.30 -0.04 3.06 2.92 2avgA8 PHE 42 HD2 -0.12 0.07 0.09 -0.04 7.28 7.28 2avgA8 PHE 42 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.20 2avgA8 PHE 42 HZ 0.04 -0.00 -0.10 -0.04 7.32 7.21 2avgA8 LYS 43 H -0.90 0.92 0.38 -0.55 8.42 8.26 2avgA8 LYS 43 HA -0.83 0.11 0.73 -0.75 4.32 3.58 2avgA8 LYS 43 HB2 -0.48 -0.10 -0.13 -0.04 1.87 1.12 2avgA8 LYS 43 HB3 -0.80 -0.06 -0.09 -0.04 1.79 0.80 2avgA8 LYS 43 HG2 -1.21 -0.00 0.04 -0.04 1.46 0.25 2avgA8 LYS 43 HG3 -1.17 0.00 0.04 -0.04 1.46 0.30 2avgA8 LYS 43 HD2 -0.30 -0.02 -0.11 -0.04 1.69 1.23 2avgA8 LYS 43 HD3 -0.57 -0.01 -0.12 -0.04 1.68 0.94 2avgA8 LYS 43 HE2 -1.61 -0.02 -0.07 -0.04 2.99 1.25 2avgA8 LYS 43 HE3 -0.24 0.02 -0.09 -0.04 2.99 2.65 2avgA8 GLY 44 H -2.75 0.07 -0.01 -0.55 8.43 5.19 2avgA8 GLY 44 HA2 -0.33 -0.09 0.12 -0.51 4.01 3.20 2avgA8 GLY 44 HA3 -0.59 0.15 0.30 -0.51 4.01 3.37 2avgA8 LYS 45 H -0.04 0.43 0.04 -0.55 8.42 8.29 2avgA8 LYS 45 HA 0.13 0.01 0.30 -0.75 4.32 4.00 2avgA8 LYS 45 HB2 0.29 0.02 -0.05 -0.04 1.87 2.09 2avgA8 LYS 45 HB3 0.53 0.02 -0.06 -0.04 1.79 2.24 2avgA8 LYS 45 HG2 0.17 -0.05 0.12 -0.04 1.46 1.66 2avgA8 LYS 45 HG3 0.15 0.13 0.15 -0.04 1.46 1.85 2avgA8 LYS 45 HD2 0.14 0.03 0.06 -0.04 1.69 1.88 2avgA8 LYS 45 HD3 0.22 0.01 -0.11 -0.04 1.68 1.76 2avgA8 LYS 45 HE2 0.13 -0.03 0.00 -0.04 2.99 3.05 2avgA8 LYS 45 HE3 0.26 -0.03 -0.03 -0.04 2.99 3.15 2avgA8 TRP 46 H -0.58 -0.19 -0.61 -0.55 7.97 6.04 2avgA8 TRP 46 HA 0.22 0.16 0.62 -0.75 4.62 4.87 2avgA8 TRP 46 HB2 0.03 -0.04 0.04 -0.04 3.23 3.23 2avgA8 TRP 46 HB3 0.06 0.14 -0.11 -0.04 3.23 3.29 2avgA8 TRP 46 HD1 0.06 0.02 -0.35 -0.04 7.22 6.91 2avgA8 TRP 46 HE1 0.10 0.12 -0.09 -0.04 10.20 10.28 2avgA8 TRP 46 HE3 -0.03 0.02 -0.29 -0.04 7.59 7.25 2avgA8 TRP 46 HZ2 0.03 -0.01 -0.10 -0.04 7.44 7.31 2avgA8 TRP 46 HZ3 -0.00 0.00 -0.09 -0.04 7.13 7.00 2avgA8 TRP 46 HH2 0.02 0.01 -0.08 -0.04 7.19 7.10 2avgA8 VAL 47 H -0.91 0.11 -0.08 -0.55 8.24 6.81 2avgA8 VAL 47 HA -0.53 0.12 0.19 -0.75 4.13 3.15 2avgA8 VAL 47 HB -0.77 -0.08 -0.15 -0.04 2.12 1.07 2avgA8 VAL 47 HG13 -0.87 0.03 -0.08 -0.04 0.97 0.00 2avgA8 VAL 47 HG23 -1.45 0.00 -0.15 -0.04 0.95 -0.69 2avgA8 ASP 48 H -0.29 0.22 0.16 -0.55 8.40 7.94 2avgA8 ASP 48 HA -0.38 0.20 0.94 -0.75 4.63 4.64 2avgA8 ASP 48 HB2 -0.05 -0.13 0.13 -0.04 2.71 2.63 2avgA8 ASP 48 HB3 -0.03 0.13 0.14 -0.04 2.70 2.90 2avgA8 LEU 49 H -0.16 0.30 -0.06 -0.55 8.37 7.90 2avgA8 LEU 49 HA -0.14 0.00 0.26 -0.75 4.35 3.71 2avgA8 LEU 49 HB2 0.01 0.05 0.02 -0.04 1.64 1.68 2avgA8 LEU 49 HB3 -0.13 0.05 -0.03 -0.04 1.64 1.48 2avgA8 LEU 49 HG -0.18 -0.05 -0.11 -0.04 1.64 1.25 2avgA8 LEU 49 HD13 0.06 0.01 -0.44 -0.04 0.93 0.52 2avgA8 LEU 49 HD23 -0.28 0.02 -0.14 -0.04 0.89 0.45 2avgA8 SER 50 H 0.00 0.16 -0.22 -0.55 8.46 7.86 2avgA8 SER 50 HA 0.01 0.10 0.15 -0.75 4.49 4.00 2avgA8 SER 50 HB2 0.07 -0.04 0.13 -0.04 3.95 4.07 2avgA8 SER 50 HB3 0.04 0.04 -0.01 -0.04 3.93 3.95 2avgA8 SER 51 H -0.02 0.18 -0.77 -0.55 8.46 7.31 2avgA8 SER 51 HA 0.02 0.14 0.61 -0.75 4.49 4.51 2avgA8 SER 51 HB2 0.01 -0.10 0.07 -0.04 3.95 3.89 2avgA8 SER 51 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 2avgA8 LYS 52 H -0.03 0.32 -0.07 -0.55 8.42 8.08 2avgA8 LYS 52 HA 0.06 0.14 0.62 -0.75 4.32 4.39 2avgA8 LYS 52 HB2 0.01 -0.10 0.09 -0.04 1.87 1.82 2avgA8 LYS 52 HB3 0.17 -0.04 -0.02 -0.04 1.79 1.87 2avgA8 LYS 52 HG2 -0.09 0.25 -0.03 -0.04 1.46 1.54 2avgA8 LYS 52 HG3 -0.11 -0.13 -0.15 -0.04 1.46 1.03 2avgA8 LYS 52 HD2 0.03 -0.02 -0.49 -0.04 1.69 1.16 2avgA8 LYS 52 HD3 -0.04 -0.08 -0.04 -0.04 1.68 1.48 2avgA8 LYS 52 HE2 0.01 -0.08 -0.08 -0.04 2.99 2.80 2avgA8 LYS 52 HE3 0.11 0.03 -0.08 -0.04 2.99 3.00 2avgA8 VAL 53 H -0.08 0.19 0.22 -0.55 8.24 8.02 2avgA8 VAL 53 HA -0.20 0.17 0.50 -0.75 4.13 3.85 2avgA8 VAL 53 HB -0.07 0.09 -0.01 -0.04 2.12 2.08 2avgA8 VAL 53 HG13 -0.16 -0.04 0.05 -0.04 0.97 0.78 2avgA8 VAL 53 HG23 -0.13 0.01 -0.05 -0.04 0.95 0.74 2avgA8 GLY 54 H -0.33 0.27 0.13 -0.55 8.43 7.94 2avgA8 GLY 54 HA2 -0.11 0.14 0.53 -0.51 4.01 4.06 2avgA8 GLY 54 HA3 -0.10 0.01 0.46 -0.51 4.01 3.87 2avgA8 GLN 55 H -0.05 0.19 0.12 -0.55 8.47 8.19 2avgA8 GLN 55 HA -0.03 0.10 0.19 -0.75 4.36 3.87 2avgA8 GLN 55 HB2 0.07 -0.04 0.12 -0.04 2.15 2.26 2avgA8 GLN 55 HB3 0.04 0.04 0.00 -0.04 2.02 2.06 2avgA8 GLN 55 HG2 0.01 0.03 0.03 -0.04 2.40 2.44 2avgA8 GLN 55 HG3 0.01 -0.02 0.09 -0.04 2.39 2.42 2avgA8 GLN 55 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 2avgA8 GLN 55 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 2avgA8 HIS 56 H -0.24 0.01 -0.16 -0.55 8.41 7.48 2avgA8 HIS 56 HA 0.05 0.16 0.57 -0.75 4.63 4.66 2avgA8 HIS 56 HB2 0.11 0.15 -0.00 -0.04 3.26 3.47 2avgA8 HIS 56 HB3 0.06 0.00 0.01 -0.04 3.20 3.23 2avgA8 HIS 56 HD2 0.04 0.00 -0.00 -0.04 6.97 6.97 2avgA8 HIS 56 HE1 0.01 -0.05 -0.11 -0.04 7.75 7.56 2avgA8 LEU 57 H -0.79 -0.04 -0.26 -0.55 8.37 6.74 2avgA8 LEU 57 HA -0.05 0.39 0.87 -0.75 4.35 4.80 2avgA8 LEU 57 HB2 0.06 0.05 -0.11 -0.04 1.64 1.60 2avgA8 LEU 57 HB3 -0.38 -0.10 0.04 -0.04 1.64 1.16 2avgA8 LEU 57 HG -0.04 -0.01 -0.12 -0.04 1.64 1.43 2avgA8 LEU 57 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.74 2avgA8 LEU 57 HD23 -0.16 -0.01 -0.58 -0.04 0.89 0.10 2avgA8 GLN 58 H -0.06 0.76 0.17 -0.55 8.47 8.80 2avgA8 GLN 58 HA -0.30 0.13 0.92 -0.75 4.36 4.36 2avgA8 GLN 58 HB2 -0.03 -0.09 0.21 -0.04 2.15 2.20 2avgA8 GLN 58 HB3 -0.69 -0.01 -0.01 -0.04 2.02 1.27 2avgA8 GLN 58 HG2 0.01 -0.06 -0.02 -0.04 2.40 2.29 2avgA8 GLN 58 HG3 -0.13 0.35 -0.07 -0.04 2.39 2.51 2avgA8 GLN 58 HE21 -0.10 -0.02 -0.58 -0.04 6.97 6.22 2avgA8 GLN 58 HE22 0.00 0.02 -0.26 -0.04 7.69 7.42 2avgA8 LEU 59 H -0.28 0.25 -0.06 -0.55 8.37 7.73 2avgA8 LEU 59 HA -0.25 0.25 0.88 -0.75 4.35 4.48 2avgA8 LEU 59 HB2 -0.31 -0.09 -0.07 -0.04 1.64 1.13 2avgA8 LEU 59 HB3 -0.21 0.03 0.12 -0.04 1.64 1.54 2avgA8 LEU 59 HG -1.18 -0.03 -0.12 -0.04 1.64 0.27 2avgA8 LEU 59 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.61 2avgA8 LEU 59 HD23 -0.24 0.03 -0.29 -0.04 0.89 0.35 2avgA8 HIS 60 H 0.01 0.78 0.09 -0.55 8.41 8.74 2avgA8 HIS 60 HA 0.02 0.20 0.88 -0.75 4.63 4.98 2avgA8 HIS 60 HB2 0.04 0.04 0.06 -0.04 3.26 3.36 2avgA8 HIS 60 HB3 -0.00 -0.01 0.01 -0.04 3.20 3.15 2avgA8 HIS 60 HD2 -0.09 0.03 -0.06 -0.04 6.97 6.81 2avgA8 HIS 60 HE1 -0.04 0.02 -0.04 -0.04 7.75 7.64 2avgA8 ASP 61 H 0.14 0.23 0.11 -0.55 8.40 8.34 2avgA8 ASP 61 HA -0.24 0.17 0.89 -0.75 4.63 4.69 2avgA8 ASP 61 HB2 -0.47 0.04 -0.08 -0.04 2.71 2.15 2avgA8 ASP 61 HB3 -0.28 0.03 -0.12 -0.04 2.70 2.29 2avgA8 SER 62 H -0.09 0.82 0.22 -0.55 8.46 8.86 2avgA8 SER 62 HA -0.03 0.20 0.93 -0.75 4.49 4.83 2avgA8 SER 62 HB2 -0.05 -0.05 0.06 -0.04 3.95 3.87 2avgA8 SER 62 HB3 -0.09 -0.01 0.10 -0.04 3.93 3.89 2avgA8 TYR 63 H -0.23 0.24 0.11 -0.55 8.29 7.87 2avgA8 TYR 63 HA -0.28 0.22 0.91 -0.75 4.56 4.65 2avgA8 TYR 63 HB2 -1.14 0.08 0.02 -0.04 3.06 1.97 2avgA8 TYR 63 HB3 -0.75 0.04 -0.22 -0.04 2.98 2.01 2avgA8 TYR 63 HD2 -0.26 -0.01 -0.12 -0.04 7.15 6.72 2avgA8 TYR 63 HE2 -0.08 0.01 0.02 -0.04 6.85 6.76 2avgA8 ASP 64 H -0.10 0.38 0.12 -0.55 8.40 8.25 2avgA8 ASP 64 HA -0.21 0.16 1.04 -0.75 4.63 4.86 2avgA8 ASP 64 HB2 -0.06 -0.12 0.13 -0.04 2.71 2.62 2avgA8 ASP 64 HB3 -0.10 0.08 0.12 -0.04 2.70 2.76 2avgA8 ARG 65 H -0.13 0.34 0.04 -0.55 8.46 8.15 2avgA8 ARG 65 HA 0.04 0.09 0.30 -0.75 4.34 4.01 2avgA8 ARG 65 HB2 0.16 0.07 0.09 -0.04 1.90 2.18 2avgA8 ARG 65 HB3 0.06 0.05 -0.03 -0.04 1.80 1.84 2avgA8 ARG 65 HG2 0.09 -0.01 -0.03 -0.04 1.67 1.68 2avgA8 ARG 65 HG3 0.16 0.06 -0.01 -0.04 1.67 1.83 2avgA8 ARG 65 HD2 0.05 -0.06 0.08 -0.04 3.22 3.26 2avgA8 ARG 65 HD3 0.06 0.08 -0.02 -0.04 3.22 3.30 2avgA8 ALA 66 H -0.03 0.07 -0.07 -0.55 8.40 7.83 2avgA8 ALA 66 HA 0.00 0.16 0.54 -0.75 4.34 4.29 2avgA8 ALA 66 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 2avgA8 SER 67 H -0.02 0.01 -0.50 -0.55 8.46 7.40 2avgA8 SER 67 HA 0.00 0.18 0.65 -0.75 4.49 4.58 2avgA8 SER 67 HB2 -0.01 0.04 0.04 -0.04 3.95 3.97 2avgA8 SER 67 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 2avgA8 LYS 68 H 0.01 -0.08 -0.48 -0.55 8.42 7.32 2avgA8 LYS 68 HA 0.05 0.03 0.34 -0.75 4.32 4.00 2avgA8 LYS 68 HB2 0.04 0.09 -0.35 -0.04 1.87 1.60 2avgA8 LYS 68 HB3 0.05 0.18 0.21 -0.04 1.79 2.20 2avgA8 LYS 68 HG2 0.09 -0.47 0.23 -0.04 1.46 1.27 2avgA8 LYS 68 HG3 0.06 0.14 0.05 -0.04 1.46 1.66 2avgA8 LYS 68 HD2 0.05 -0.08 0.04 -0.04 1.69 1.67 2avgA8 LYS 68 HD3 0.04 0.10 0.00 -0.04 1.68 1.79 2avgA8 LYS 68 HE2 0.08 -0.19 -0.03 -0.04 2.99 2.81 2avgA8 LYS 68 HE3 0.05 0.18 0.05 -0.04 2.99 3.23 2avgA8 VAL 69 H 0.01 0.54 -0.07 -0.55 8.24 8.18 2avgA8 VAL 69 HA 0.14 0.25 0.85 -0.75 4.13 4.62 2avgA8 VAL 69 HB 0.02 -0.15 -0.11 -0.04 2.12 1.84 2avgA8 VAL 69 HG13 0.08 0.02 -0.28 -0.04 0.97 0.75 2avgA8 VAL 69 HG23 0.03 0.02 -0.34 -0.04 0.95 0.62 2avgA8 TYR 70 H 0.37 1.00 0.33 -0.55 8.29 9.44 2avgA8 TYR 70 HA 0.03 0.19 1.04 -0.75 4.56 5.07 2avgA8 TYR 70 HB2 0.20 -0.00 0.20 -0.04 3.06 3.42 2avgA8 TYR 70 HB3 -0.41 0.01 -0.03 -0.04 2.98 2.51 2avgA8 TYR 70 HD2 -0.06 0.05 -0.13 -0.04 7.15 6.97 2avgA8 TYR 70 HE2 -0.15 -0.01 -0.04 -0.04 6.85 6.60 2avgA8 LEU 71 H -0.00 0.81 0.13 -0.55 8.37 8.76 2avgA8 LEU 71 HA 0.18 0.34 1.09 -0.75 4.35 5.20 2avgA8 LEU 71 HB2 0.04 -0.02 -0.11 -0.04 1.64 1.51 2avgA8 LEU 71 HB3 0.01 -0.08 0.06 -0.04 1.64 1.59 2avgA8 LEU 71 HG 0.06 -0.05 -0.34 -0.04 1.64 1.27 2avgA8 LEU 71 HD13 0.10 0.06 -0.28 -0.04 0.93 0.76 2avgA8 LEU 71 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.73 2avgA8 PHE 72 H 0.52 0.75 0.25 -0.55 8.34 9.31 2avgA8 PHE 72 HA 0.17 0.29 1.12 -0.75 4.62 5.45 2avgA8 PHE 72 HB2 0.71 -0.02 0.18 -0.04 3.15 3.98 2avgA8 PHE 72 HB3 0.27 -0.01 -0.04 -0.04 3.06 3.24 2avgA8 PHE 72 HD2 0.27 0.10 -0.12 -0.04 7.28 7.49 2avgA8 PHE 72 HE2 0.14 0.02 -0.07 -0.04 7.38 7.42 2avgA8 PHE 72 HZ -0.03 0.05 -0.06 -0.04 7.32 7.24 2avgA8 GLU 73 H 0.14 0.62 0.21 -0.55 8.60 9.02 2avgA8 GLU 73 HA 0.03 0.17 0.96 -0.75 4.29 4.69 2avgA8 GLU 73 HB2 0.24 -0.06 0.03 -0.04 2.09 2.26 2avgA8 GLU 73 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 2avgA8 GLU 73 HG2 0.06 -0.01 -0.22 -0.04 2.34 2.13 2avgA8 GLU 73 HG3 0.09 0.10 -0.12 -0.04 2.34 2.37 2avgA8 LEU 74 H -0.09 0.73 0.37 -0.55 8.37 8.83 2avgA8 LEU 74 HA -0.13 0.26 0.94 -0.75 4.35 4.66 2avgA8 LEU 74 HB2 0.11 -0.23 0.34 -0.04 1.64 1.82 2avgA8 LEU 74 HB3 0.09 -0.03 -0.07 -0.04 1.64 1.60 2avgA8 LEU 74 HG -0.24 -0.02 -0.08 -0.04 1.64 1.27 2avgA8 LEU 74 HD13 -0.73 -0.00 -0.15 -0.04 0.93 -0.00 2avgA8 LEU 74 HD23 -0.76 -0.05 -0.27 -0.04 0.89 -0.23 2avgA8 HIS 75 H 0.06 0.99 0.32 -0.55 8.41 9.24 2avgA8 HIS 75 HA -0.05 0.21 1.07 -0.75 4.63 5.12 2avgA8 HIS 75 HB2 -0.01 -0.04 0.27 -0.04 3.26 3.44 2avgA8 HIS 75 HB3 -0.01 0.02 0.09 -0.04 3.20 3.25 2avgA8 HIS 75 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2avgA8 HIS 75 HE1 0.02 -0.03 -0.11 -0.04 7.75 7.59 2avgA8 ILE 76 H -0.04 0.52 0.03 -0.55 8.25 8.21 2avgA8 ILE 76 HA 0.07 0.43 1.31 -0.75 4.18 5.23 2avgA8 ILE 76 HB 0.09 0.00 0.05 -0.04 1.89 1.99 2avgA8 ILE 76 HG12 0.03 -0.03 -0.19 -0.04 1.49 1.27 2avgA8 ILE 76 HG13 0.05 -0.12 -0.47 -0.04 1.21 0.64 2avgA8 ILE 76 HG23 0.17 -0.02 -0.18 -0.04 0.93 0.86 2avgA8 ILE 76 HD13 0.29 -0.01 -0.14 -0.04 0.88 0.97 2avgA8 THR 77 H 0.10 0.78 0.28 -0.55 8.28 8.89 2avgA8 THR 77 HA 0.04 -0.12 0.93 -0.75 4.39 4.48 2avgA8 THR 77 HB 0.05 0.10 0.21 -0.04 4.32 4.63 2avgA8 THR 77 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.12 2avgA8 ASP 78 H 0.05 0.61 0.21 -0.55 8.40 8.72 2avgA8 ASP 78 HA 0.06 -0.13 0.22 -0.75 4.63 4.03 2avgA8 ASP 78 HB2 0.09 0.06 -0.05 -0.04 2.71 2.77 2avgA8 ASP 78 HB3 0.05 -0.03 0.06 -0.04 2.70 2.74 2avgA8 ALA 79 H 0.11 0.03 -0.30 -0.55 8.40 7.69 2avgA8 ALA 79 HA 0.46 0.07 0.29 -0.75 4.34 4.41 2avgA8 ALA 79 HB3 0.21 0.01 -0.18 -0.04 1.41 1.41 2avgA8 GLN 80 H 0.09 0.16 0.18 -0.55 8.47 8.35 2avgA8 GLN 80 HA -0.08 0.17 0.51 -0.75 4.36 4.20 2avgA8 GLN 80 HB2 -0.48 0.13 0.11 -0.04 2.15 1.87 2avgA8 GLN 80 HB3 -1.32 -0.06 0.06 -0.04 2.02 0.67 2avgA8 GLN 80 HG2 -0.36 0.03 -0.13 -0.04 2.40 1.90 2avgA8 GLN 80 HG3 -0.16 -0.22 -0.15 -0.04 2.39 1.82 2avgA8 GLN 80 HE21 -0.11 0.04 -0.02 -0.04 6.97 6.84 2avgA8 GLN 80 HE22 -0.21 -0.01 -0.04 -0.04 7.69 7.39 2avgA8 PRO 81 HA 0.08 0.08 0.17 -0.51 4.44 4.25 2avgA8 PRO 81 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 2avgA8 PRO 81 HB3 0.04 -0.00 0.10 -0.04 2.02 2.12 2avgA8 PRO 81 HG2 0.00 0.08 0.06 -0.04 2.03 2.13 2avgA8 PRO 81 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2avgA8 PRO 81 HD2 -0.05 0.11 0.15 -0.04 3.68 3.85 2avgA8 PRO 81 HD3 -0.02 0.19 0.23 -0.04 3.65 4.00 2avgA8 ALA 82 H -0.03 0.05 -0.72 -0.55 8.40 7.15 2avgA8 ALA 82 HA 0.10 0.25 0.79 -0.75 4.34 4.73 2avgA8 ALA 82 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 2avgA8 PHE 83 H 0.19 0.54 -0.27 -0.55 8.34 8.24 2avgA8 PHE 83 HA 0.05 0.10 0.56 -0.75 4.62 4.58 2avgA8 PHE 83 HB2 0.07 0.39 0.05 -0.04 3.15 3.63 2avgA8 PHE 83 HB3 0.09 -0.07 -0.07 -0.04 3.06 2.97 2avgA8 PHE 83 HD2 -0.06 -0.02 0.00 -0.04 7.28 7.16 2avgA8 PHE 83 HE2 -0.23 0.08 -0.07 -0.04 7.38 7.12 2avgA8 PHE 83 HZ -0.20 0.03 -0.07 -0.04 7.32 7.04 2avgA8 THR 84 H 0.22 0.13 -0.23 -0.55 8.28 7.85 2avgA8 THR 84 HA 0.18 0.34 0.65 -0.75 4.39 4.81 2avgA8 THR 84 HB 0.14 0.03 0.19 -0.04 4.32 4.64 2avgA8 THR 84 HG23 0.12 -0.01 0.02 -0.04 1.22 1.31 2avgA8 GLY 85 H 0.17 0.32 0.51 -0.55 8.43 8.88 2avgA8 GLY 85 HA2 0.11 0.21 0.77 -0.51 4.01 4.58 2avgA8 GLY 85 HA3 0.07 -0.19 0.40 -0.51 4.01 3.78 2avgA8 GLY 86 H -0.03 0.13 -0.21 -0.55 8.43 7.77 2avgA8 GLY 86 HA2 0.11 0.09 0.99 -0.51 4.01 4.69 2avgA8 GLY 86 HA3 0.02 0.05 -0.06 -0.51 4.01 3.51 2avgA8 TYR 87 H 0.14 0.50 0.21 -0.55 8.29 8.59 2avgA8 TYR 87 HA -0.20 0.17 0.19 -0.75 4.56 3.96 2avgA8 TYR 87 HB2 -0.86 0.09 0.14 -0.04 3.06 2.39 2avgA8 TYR 87 HB3 -0.34 0.06 0.06 -0.04 2.98 2.72 2avgA8 TYR 87 HD2 -0.26 0.07 -0.02 -0.04 7.15 6.90 2avgA8 TYR 87 HE2 -0.07 0.03 -0.07 -0.04 6.85 6.70 2avgA8 ARG 88 H 0.06 0.21 0.06 -0.55 8.46 8.23 2avgA8 ARG 88 HA -0.33 0.27 0.94 -0.75 4.34 4.47 2avgA8 ARG 88 HB2 -0.11 -0.04 0.17 -0.04 1.90 1.88 2avgA8 ARG 88 HB3 -0.18 -0.00 -0.04 -0.04 1.80 1.54 2avgA8 ARG 88 HG2 -0.14 0.03 -0.34 -0.04 1.67 1.18 2avgA8 ARG 88 HG3 -0.32 0.01 -0.07 -0.04 1.67 1.24 2avgA8 ARG 88 HD2 -0.16 0.04 -0.07 -0.04 3.22 2.99 2avgA8 ARG 88 HD3 -0.13 -0.04 -0.13 -0.04 3.22 2.88 2avgA8 CYS 89 H -0.14 0.52 0.28 -0.55 8.50 8.62 2avgA8 CYS 89 HA -0.46 0.19 1.04 -0.75 4.58 4.60 2avgA8 CYS 89 HB2 -0.08 0.01 0.05 -0.04 2.97 2.91 2avgA8 CYS 89 HB3 -0.00 -0.06 0.15 -0.04 2.97 3.02 2avgA8 GLU 90 H -0.36 0.68 0.27 -0.55 8.60 8.65 2avgA8 GLU 90 HA -0.38 0.18 1.13 -0.75 4.29 4.46 2avgA8 GLU 90 HB2 -0.19 0.00 0.15 -0.04 2.09 2.01 2avgA8 GLU 90 HB3 -0.29 0.03 0.03 -0.04 1.99 1.71 2avgA8 GLU 90 HG2 -0.21 -0.00 -0.20 -0.04 2.34 1.89 2avgA8 GLU 90 HG3 -0.18 -0.02 -0.68 -0.04 2.34 1.43 2avgA8 VAL 91 H -0.41 0.31 0.21 -0.55 8.24 7.81 2avgA8 VAL 91 HA -0.23 0.30 1.19 -0.75 4.13 4.64 2avgA8 VAL 91 HB -0.13 -0.03 -0.08 -0.04 2.12 1.84 2avgA8 VAL 91 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.75 2avgA8 VAL 91 HG23 -0.08 -0.00 -0.34 -0.04 0.95 0.49 2avgA8 SER 92 H -0.13 0.69 0.25 -0.55 8.46 8.72 2avgA8 SER 92 HA -0.08 0.19 1.01 -0.75 4.49 4.86 2avgA8 SER 92 HB2 -0.05 0.01 -0.20 -0.04 3.95 3.68 2avgA8 SER 92 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 2avgA8 THR 93 H 0.01 0.63 0.28 -0.55 8.28 8.65 2avgA8 THR 93 HA 0.00 0.22 0.87 -0.75 4.39 4.73 2avgA8 THR 93 HB 0.01 -0.12 -0.02 -0.04 4.32 4.15 2avgA8 THR 93 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 2avgA8 LYS 94 H 0.01 0.23 0.14 -0.55 8.42 8.24 2avgA8 LYS 94 HA 0.01 0.09 0.43 -0.75 4.32 4.10 2avgA8 LYS 94 HB2 0.01 0.10 0.06 -0.04 1.87 2.01 2avgA8 LYS 94 HB3 0.01 -0.06 0.19 -0.04 1.79 1.89 2avgA8 LYS 94 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 2avgA8 LYS 94 HG3 0.02 -0.00 -0.21 -0.04 1.46 1.23 2avgA8 LYS 94 HD2 0.02 0.11 -0.02 -0.04 1.69 1.77 2avgA8 LYS 94 HD3 0.02 -0.42 0.08 -0.04 1.68 1.32 2avgA8 LYS 94 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2avgA8 LYS 94 HE3 0.02 0.13 0.07 -0.04 2.99 3.17 2avgA8 ASP 95 H 0.03 -0.07 0.52 -0.55 8.40 8.34 2avgA8 ASP 95 HA 0.02 0.18 0.77 -0.75 4.63 4.85 2avgA8 ASP 95 HB2 0.01 0.02 -0.27 -0.04 2.71 2.43 2avgA8 ASP 95 HB3 0.02 -0.20 0.02 -0.04 2.70 2.50 2avgA8 LYS 96 H 0.04 0.26 0.39 -0.55 8.42 8.55 2avgA8 LYS 96 HA 0.05 0.10 0.96 -0.75 4.32 4.68 2avgA8 LYS 96 HB2 0.03 -0.01 0.19 -0.04 1.87 2.04 2avgA8 LYS 96 HB3 0.02 -0.00 0.04 -0.04 1.79 1.80 2avgA8 LYS 96 HG2 0.03 0.12 0.07 -0.04 1.46 1.64 2avgA8 LYS 96 HG3 0.03 -0.28 0.16 -0.04 1.46 1.33 2avgA8 LYS 96 HD2 0.02 -0.14 0.03 -0.04 1.69 1.57 2avgA8 LYS 96 HD3 0.03 0.08 0.17 -0.04 1.68 1.92 2avgA8 LYS 96 HE2 0.03 0.14 0.05 -0.04 2.99 3.17 2avgA8 LYS 96 HE3 0.03 0.06 -0.05 -0.04 2.99 2.99 2avgA8 PHE 97 H 0.10 0.20 0.28 -0.55 8.34 8.37 2avgA8 PHE 97 HA -0.10 0.29 1.05 -0.75 4.62 5.11 2avgA8 PHE 97 HB2 -0.06 0.01 -0.15 -0.04 3.15 2.91 2avgA8 PHE 97 HB3 -0.08 -0.02 0.07 -0.04 3.06 2.99 2avgA8 PHE 97 HD2 -0.09 -0.03 -0.09 -0.04 7.28 7.02 2avgA8 PHE 97 HE2 -0.09 -0.02 -0.08 -0.04 7.38 7.14 2avgA8 PHE 97 HZ -0.10 -0.01 -0.07 -0.04 7.32 7.10 2avgA8 ASP 98 H -0.91 0.55 0.31 -0.55 8.40 7.80 2avgA8 ASP 98 HA -0.31 0.08 0.40 -0.75 4.63 4.04 2avgA8 ASP 98 HB2 -0.28 0.02 -0.21 -0.04 2.71 2.20 2avgA8 ASP 98 HB3 -1.05 -0.04 -0.08 -0.04 2.70 1.49 2avgA8 CYS 99 H -0.51 0.25 0.22 -0.55 8.50 7.91 2avgA8 CYS 99 HA -0.53 0.25 0.97 -0.75 4.58 4.52 2avgA8 CYS 99 HB2 -0.16 -0.05 -0.02 -0.04 2.97 2.70 2avgA8 CYS 99 HB3 -0.19 0.07 0.00 -0.04 2.97 2.81 2avgA8 SER 100 H -0.00 0.84 0.39 -0.55 8.46 9.14 2avgA8 SER 100 HA 0.18 0.15 1.04 -0.75 4.49 5.10 2avgA8 SER 100 HB2 0.43 0.12 0.04 -0.04 3.95 4.50 2avgA8 SER 100 HB3 0.74 -0.02 -0.03 -0.04 3.93 4.58 2avgA8 ASN 101 H 0.17 0.19 0.15 -0.55 8.53 8.50 2avgA8 ASN 101 HA -0.15 0.25 1.02 -0.75 4.76 5.13 2avgA8 ASN 101 HB2 -0.00 -0.01 -0.07 -0.04 2.88 2.76 2avgA8 ASN 101 HB3 -0.04 0.03 -0.07 -0.04 2.79 2.68 2avgA8 ASN 101 HD21 0.12 0.01 0.33 -0.04 7.03 7.45 2avgA8 ASN 101 HD22 0.07 0.01 0.10 -0.04 7.74 7.88 2avgA8 PHE 102 H -0.50 0.52 0.09 -0.55 8.34 7.89 2avgA8 PHE 102 HA 0.09 0.06 0.87 -0.75 4.62 4.89 2avgA8 PHE 102 HB2 0.18 0.06 -0.67 -0.04 3.15 2.68 2avgA8 PHE 102 HB3 0.11 0.06 -0.05 -0.04 3.06 3.14 2avgA8 PHE 102 HD2 -0.13 -0.09 -0.41 -0.04 7.28 6.61 2avgA8 PHE 102 HE2 -0.11 -0.10 -0.05 -0.04 7.38 7.08 2avgA8 PHE 102 HZ -0.02 -0.10 -0.08 -0.04 7.32 7.08 2avgA8 ASN 103 H 0.20 0.10 0.19 -0.55 8.53 8.47 2avgA8 ASN 103 HA 0.17 0.12 0.91 -0.75 4.76 5.20 2avgA8 ASN 103 HB2 0.13 -0.10 0.05 -0.04 2.88 2.92 2avgA8 ASN 103 HB3 0.13 0.17 0.02 -0.04 2.79 3.07 2avgA8 ASN 103 HD21 0.08 -0.02 -0.05 -0.04 7.03 7.01 2avgA8 ASN 103 HD22 0.06 0.03 -0.10 -0.04 7.74 7.69 2avgA8 LEU 104 H 0.25 0.64 0.24 -0.55 8.37 8.94 2avgA8 LEU 104 HA 0.17 0.42 1.07 -0.75 4.35 5.25 2avgA8 LEU 104 HB2 0.26 0.07 -0.06 -0.04 1.64 1.87 2avgA8 LEU 104 HB3 0.52 -0.09 0.04 -0.04 1.64 2.06 2avgA8 LEU 104 HG 0.18 -0.03 -0.71 -0.04 1.64 1.05 2avgA8 LEU 104 HD13 0.08 0.02 -0.20 -0.04 0.93 0.79 2avgA8 LEU 104 HD23 0.29 -0.01 -0.25 -0.04 0.89 0.88 2avgA8 THR 105 H 0.11 0.77 0.28 -0.55 8.28 8.89 2avgA8 THR 105 HA 0.17 0.13 1.01 -0.75 4.39 4.95 2avgA8 THR 105 HB 0.20 -0.07 0.25 -0.04 4.32 4.66 2avgA8 THR 105 HG23 0.21 0.02 -0.08 -0.04 1.22 1.33 2avgA8 VAL 106 H 0.18 0.16 -0.04 -0.55 8.24 8.00 2avgA8 VAL 106 HA 0.09 0.24 0.65 -0.75 4.13 4.36 2avgA8 VAL 106 HB 0.19 -0.05 -0.23 -0.04 2.12 1.99 2avgA8 VAL 106 HG13 0.17 0.11 0.06 -0.04 0.97 1.27 2avgA8 VAL 106 HG23 0.11 -0.00 -0.69 -0.04 0.95 0.33 2avgA8 HIS 107 H 0.12 0.95 0.46 -0.55 8.41 9.39 2avgA8 HIS 107 HA 0.04 0.11 0.62 -0.75 4.63 4.64 2avgA8 HIS 107 HB2 0.03 -0.09 0.09 -0.04 3.26 3.26 2avgA8 HIS 107 HB3 0.03 0.01 -0.04 -0.04 3.20 3.16 2avgA8 HIS 107 HD2 0.05 -0.06 -0.43 -0.04 6.97 6.49 2avgA8 HIS 107 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2avgA8 GLU 108 H 0.10 0.34 0.19 -0.55 8.60 8.68 2avgA8 GLU 108 HA 0.06 0.00 0.71 -0.75 4.29 4.31 2avgA8 GLU 108 HB2 0.05 0.02 0.14 -0.04 2.09 2.27 2avgA8 GLU 108 HB3 0.04 0.02 0.19 -0.04 1.99 2.20 2avgA8 GLU 108 HG2 0.02 -0.03 -0.30 -0.04 2.34 2.00 2avgA8 GLU 108 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 2avgA8 ALA 109 H 0.05 0.19 0.20 -0.55 8.40 8.29 2avgA8 ALA 109 HA 0.03 0.16 0.89 -0.75 4.34 4.67 2avgA8 ALA 109 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2avgA8 MET 110 H 0.02 0.28 -0.02 -0.55 8.47 8.20 2avgA8 MET 110 HA 0.01 0.24 0.68 -0.75 4.52 4.70 2avgA8 MET 110 HB2 0.01 -0.00 -0.09 -0.04 2.15 2.03 2avgA8 MET 110 HB3 0.01 0.03 0.06 -0.04 2.03 2.08 2avgA8 MET 110 HG2 0.01 0.00 0.01 -0.04 2.63 2.61 2avgA8 MET 110 HG3 0.01 0.01 0.04 -0.04 2.56 2.57 2avgA8 MET 110 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07