============================================================================= 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 -6.128 -4.645 -2.830 -99.200 -91.000 PHE 24 1.000 5.711 -0.004 -3.362 -99.200 -91.000 TRP 41 1.040 -1.442 1.051 2.498 -99.200 -91.000 TRP6 41 1.020 -0.507 0.526 0.410 -99.200 -91.000 PHE 42 1.000 4.432 -5.756 7.381 -99.200 -91.000 TRP 46 1.040 12.216 -3.908 8.397 -99.200 -91.000 TRP6 46 1.020 12.074 -1.810 9.457 -99.200 -91.000 HIS 56 0.900 11.081 6.264 5.529 -99.200 -91.000 HIS 60 0.900 0.442 11.841 1.307 -99.200 -91.000 TYR 63 0.840 -13.329 10.934 0.425 -99.200 -91.000 TYR 70 0.840 -11.971 6.077 0.553 -99.200 -91.000 PHE 72 1.000 -5.802 4.080 1.651 -99.200 -91.000 HIS 75 0.900 3.707 10.163 -3.263 -99.200 -91.000 PHE 83 1.000 13.047 1.324 4.548 -99.200 -91.000 TYR 87 0.840 6.792 -1.583 0.325 -99.200 -91.000 PHE 97 1.000 -9.724 -10.018 3.952 -99.200 -91.000 PHE 102 1.000 2.463 -3.551 -2.408 -99.200 -91.000 HIS 107 0.900 18.255 -3.745 -7.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2avgA4 ASP 1 H 0.01 0.00 -0.04 -0.55 8.40 7.82 2avgA4 ASP 1 HA 0.02 -0.21 0.05 -0.75 4.63 3.73 2avgA4 ASP 1 HB2 0.02 0.18 0.26 -0.04 2.71 3.13 2avgA4 ASP 1 HB3 0.00 -0.04 0.16 -0.04 2.70 2.79 2avgA4 ASP 2 H 0.01 0.04 0.00 -0.55 8.40 7.91 2avgA4 ASP 2 HA 0.01 0.22 0.48 -0.75 4.63 4.58 2avgA4 ASP 2 HB2 0.01 -0.09 0.00 -0.04 2.71 2.59 2avgA4 ASP 2 HB3 0.01 0.12 -0.04 -0.04 2.70 2.76 2avgA4 PRO 3 HA 0.02 0.03 0.28 -0.51 4.44 4.25 2avgA4 PRO 3 HB2 0.02 0.06 0.17 -0.04 2.28 2.49 2avgA4 PRO 3 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 2avgA4 PRO 3 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 2avgA4 PRO 3 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2avgA4 PRO 3 HD2 0.01 0.07 0.16 -0.04 3.68 3.89 2avgA4 PRO 3 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2avgA4 ILE 4 H 0.02 0.29 0.42 -0.55 8.25 8.44 2avgA4 ILE 4 HA 0.03 0.19 0.83 -0.75 4.18 4.48 2avgA4 ILE 4 HB 0.02 -0.07 0.20 -0.04 1.89 2.00 2avgA4 ILE 4 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.37 2avgA4 ILE 4 HG13 0.03 0.02 -0.03 -0.04 1.21 1.19 2avgA4 ILE 4 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.64 2avgA4 ILE 4 HD13 0.02 -0.03 -0.37 -0.04 0.88 0.45 2avgA4 GLY 5 H 0.03 0.01 0.17 -0.55 8.43 8.10 2avgA4 GLY 5 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 2avgA4 GLY 5 HA3 0.04 0.27 0.80 -0.51 4.01 4.61 2avgA4 LEU 6 H 0.02 0.02 0.07 -0.55 8.37 7.94 2avgA4 LEU 6 HA 0.04 0.11 0.16 -0.75 4.35 3.91 2avgA4 LEU 6 HB2 -0.04 -0.07 0.03 -0.04 1.64 1.52 2avgA4 LEU 6 HB3 -0.12 0.01 -0.06 -0.04 1.64 1.44 2avgA4 LEU 6 HG -0.13 0.01 -0.19 -0.04 1.64 1.28 2avgA4 LEU 6 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 2avgA4 LEU 6 HD23 -0.18 -0.03 -0.30 -0.04 0.89 0.35 2avgA4 PHE 7 H 0.11 0.04 -0.20 -0.55 8.34 7.75 2avgA4 PHE 7 HA -0.04 0.25 0.80 -0.75 4.62 4.88 2avgA4 PHE 7 HB2 -0.05 -0.08 0.08 -0.04 3.15 3.05 2avgA4 PHE 7 HB3 -0.04 0.03 0.02 -0.04 3.06 3.02 2avgA4 PHE 7 HD2 -0.09 0.08 -0.08 -0.04 7.28 7.15 2avgA4 PHE 7 HE2 -0.21 0.01 -0.47 -0.04 7.38 6.67 2avgA4 PHE 7 HZ -0.30 0.00 -0.16 -0.04 7.32 6.82 2avgA4 VAL 8 H 0.14 0.42 0.14 -0.55 8.24 8.39 2avgA4 VAL 8 HA 0.05 0.08 0.45 -0.75 4.13 3.95 2avgA4 VAL 8 HB 0.06 -0.11 -0.15 -0.04 2.12 1.88 2avgA4 VAL 8 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 2avgA4 VAL 8 HG23 0.09 0.03 -0.05 -0.04 0.95 0.98 2avgA4 MET 9 H -0.04 0.46 0.09 -0.55 8.47 8.44 2avgA4 MET 9 HA -0.10 0.15 0.44 -0.75 4.52 4.26 2avgA4 MET 9 HB2 -0.03 0.07 -0.06 -0.04 2.15 2.08 2avgA4 MET 9 HB3 -0.06 -0.16 0.02 -0.04 2.03 1.79 2avgA4 MET 9 HG2 -0.13 0.12 -0.29 -0.04 2.63 2.29 2avgA4 MET 9 HG3 -0.07 0.02 0.04 -0.04 2.56 2.51 2avgA4 MET 9 HE3 -0.04 0.01 -0.03 -0.04 2.10 2.00 2avgA4 ARG 10 H -0.23 0.19 0.06 -0.55 8.46 7.93 2avgA4 ARG 10 HA -1.06 0.15 0.85 -0.75 4.34 3.52 2avgA4 ARG 10 HB2 -0.23 -0.01 0.11 -0.04 1.90 1.74 2avgA4 ARG 10 HB3 -0.43 0.03 0.05 -0.04 1.80 1.41 2avgA4 ARG 10 HG2 -0.73 -0.03 -0.15 -0.04 1.67 0.73 2avgA4 ARG 10 HG3 -0.18 0.01 -0.07 -0.04 1.67 1.40 2avgA4 ARG 10 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 2avgA4 ARG 10 HD3 0.12 0.06 0.03 -0.04 3.22 3.38 2avgA4 PRO 11 HA -0.30 0.15 0.46 -0.51 4.44 4.25 2avgA4 PRO 11 HB2 -2.26 0.05 -0.13 -0.04 2.28 -0.10 2avgA4 PRO 11 HB3 -0.22 -0.03 -0.15 -0.04 2.02 1.58 2avgA4 PRO 11 HG2 -0.73 -0.02 -0.01 -0.04 2.03 1.23 2avgA4 PRO 11 HG3 -0.48 0.00 -0.02 -0.04 2.03 1.48 2avgA4 PRO 11 HD2 -0.86 0.05 0.23 -0.04 3.68 3.06 2avgA4 PRO 11 HD3 -0.53 0.13 0.29 -0.04 3.65 3.50 2avgA4 GLN 12 H -0.18 0.11 0.26 -0.55 8.47 8.11 2avgA4 GLN 12 HA -0.02 0.18 0.84 -0.75 4.36 4.60 2avgA4 GLN 12 HB2 0.02 0.02 0.10 -0.04 2.15 2.26 2avgA4 GLN 12 HB3 0.05 -0.09 0.11 -0.04 2.02 2.05 2avgA4 GLN 12 HG2 -0.11 0.14 -0.17 -0.04 2.40 2.22 2avgA4 GLN 12 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.29 2avgA4 GLN 12 HE21 -0.13 0.45 -0.43 -0.04 6.97 6.82 2avgA4 GLN 12 HE22 -0.02 -0.08 -0.00 -0.04 7.69 7.54 2avgA4 ASP 13 H 0.17 0.08 0.16 -0.55 8.40 8.27 2avgA4 ASP 13 HA 0.39 0.07 0.27 -0.75 4.63 4.60 2avgA4 ASP 13 HB2 0.14 -0.00 0.17 -0.04 2.71 2.98 2avgA4 ASP 13 HB3 0.18 0.22 0.36 -0.04 2.70 3.41 2avgA4 GLY 14 H 0.18 0.15 0.20 -0.55 8.43 8.42 2avgA4 GLY 14 HA2 0.09 -0.03 0.48 -0.51 4.01 4.04 2avgA4 GLY 14 HA3 0.09 0.18 0.58 -0.51 4.01 4.35 2avgA4 GLU 15 H 0.09 0.23 0.19 -0.55 8.60 8.56 2avgA4 GLU 15 HA 0.13 0.08 1.12 -0.75 4.29 4.87 2avgA4 GLU 15 HB2 0.22 0.01 0.21 -0.04 2.09 2.48 2avgA4 GLU 15 HB3 0.35 0.10 0.13 -0.04 1.99 2.53 2avgA4 GLU 15 HG2 0.12 0.05 0.02 -0.04 2.34 2.49 2avgA4 GLU 15 HG3 0.11 -0.07 -0.22 -0.04 2.34 2.12 2avgA4 VAL 16 H 0.19 0.51 0.21 -0.55 8.24 8.59 2avgA4 VAL 16 HA 0.10 0.18 0.99 -0.75 4.13 4.65 2avgA4 VAL 16 HB 0.04 -0.03 0.22 -0.04 2.12 2.31 2avgA4 VAL 16 HG13 0.02 0.03 -0.17 -0.04 0.97 0.81 2avgA4 VAL 16 HG23 0.09 0.02 -0.33 -0.04 0.95 0.69 2avgA4 THR 17 H 0.07 0.12 0.21 -0.55 8.28 8.13 2avgA4 THR 17 HA 0.17 0.16 0.69 -0.75 4.39 4.66 2avgA4 THR 17 HB 0.03 -0.01 -0.15 -0.04 4.32 4.15 2avgA4 THR 17 HG23 0.04 0.05 0.06 -0.04 1.22 1.32 2avgA4 VAL 18 H 0.07 0.84 0.13 -0.55 8.24 8.73 2avgA4 VAL 18 HA 0.03 0.35 0.57 -0.75 4.13 4.34 2avgA4 VAL 18 HB 0.02 0.06 0.25 -0.04 2.12 2.41 2avgA4 VAL 18 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 2avgA4 VAL 18 HG23 0.03 -0.03 -0.38 -0.04 0.95 0.53 2avgA4 GLY 19 H 0.03 0.22 0.16 -0.55 8.43 8.29 2avgA4 GLY 19 HA2 0.01 0.00 0.22 -0.51 4.01 3.73 2avgA4 GLY 19 HA3 0.01 0.23 0.81 -0.51 4.01 4.55 2avgA4 GLY 20 H 0.03 0.40 -0.08 -0.55 8.43 8.24 2avgA4 GLY 20 HA2 0.01 0.23 0.87 -0.51 4.01 4.60 2avgA4 GLY 20 HA3 0.01 -0.06 0.49 -0.51 4.01 3.95 2avgA4 SER 21 H 0.00 0.28 0.27 -0.55 8.46 8.47 2avgA4 SER 21 HA 0.02 -0.11 0.76 -0.75 4.49 4.41 2avgA4 SER 21 HB2 -0.05 0.09 -0.01 -0.04 3.95 3.94 2avgA4 SER 21 HB3 -0.01 0.10 -0.03 -0.04 3.93 3.94 2avgA4 ILE 22 H -0.04 0.65 0.29 -0.55 8.25 8.60 2avgA4 ILE 22 HA -0.18 0.08 0.43 -0.75 4.18 3.76 2avgA4 ILE 22 HB -0.05 0.00 -0.03 -0.04 1.89 1.77 2avgA4 ILE 22 HG12 -0.27 -0.04 -0.12 -0.04 1.49 1.02 2avgA4 ILE 22 HG13 -1.34 0.04 -0.20 -0.04 1.21 -0.33 2avgA4 ILE 22 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.83 2avgA4 ILE 22 HD13 -0.21 0.03 0.01 -0.04 0.88 0.67 2avgA4 THR 23 H -0.49 0.25 0.13 -0.55 8.28 7.62 2avgA4 THR 23 HA -0.24 0.21 1.07 -0.75 4.39 4.68 2avgA4 THR 23 HB -0.17 -0.02 0.05 -0.04 4.32 4.14 2avgA4 THR 23 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.10 2avgA4 PHE 24 H -0.05 0.59 0.37 -0.55 8.34 8.69 2avgA4 PHE 24 HA -0.03 0.21 0.98 -0.75 4.62 5.02 2avgA4 PHE 24 HB2 -0.05 -0.09 0.08 -0.04 3.15 3.04 2avgA4 PHE 24 HB3 0.08 0.01 0.02 -0.04 3.06 3.12 2avgA4 PHE 24 HD2 -0.15 0.01 0.01 -0.04 7.28 7.11 2avgA4 PHE 24 HE2 -0.47 0.08 -0.08 -0.04 7.38 6.87 2avgA4 PHE 24 HZ -0.25 -0.09 -0.19 -0.04 7.32 6.75 2avgA4 SER 25 H 0.14 0.22 0.18 -0.55 8.46 8.46 2avgA4 SER 25 HA 0.19 0.23 0.87 -0.75 4.49 5.03 2avgA4 SER 25 HB2 0.05 0.00 -0.06 -0.04 3.95 3.91 2avgA4 SER 25 HB3 0.09 0.02 -0.03 -0.04 3.93 3.97 2avgA4 ALA 26 H 0.38 0.82 0.21 -0.55 8.40 9.26 2avgA4 ALA 26 HA -0.06 0.22 0.93 -0.75 4.34 4.69 2avgA4 ALA 26 HB3 0.24 -0.01 0.04 -0.04 1.41 1.64 2avgA4 ARG 27 H -0.06 0.56 0.19 -0.55 8.46 8.60 2avgA4 ARG 27 HA 0.19 0.19 0.86 -0.75 4.34 4.82 2avgA4 ARG 27 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 2avgA4 ARG 27 HB3 0.07 0.03 -0.12 -0.04 1.80 1.74 2avgA4 ARG 27 HG2 0.07 -0.01 -0.17 -0.04 1.67 1.52 2avgA4 ARG 27 HG3 0.05 -0.04 -0.27 -0.04 1.67 1.37 2avgA4 ARG 27 HD2 0.00 0.01 -0.14 -0.04 3.22 3.06 2avgA4 ARG 27 HD3 0.02 0.04 -0.17 -0.04 3.22 3.06 2avgA4 VAL 28 H 0.29 0.67 0.34 -0.55 8.24 8.99 2avgA4 VAL 28 HA 0.21 0.43 1.25 -0.75 4.13 5.27 2avgA4 VAL 28 HB 0.32 -0.03 0.08 -0.04 2.12 2.45 2avgA4 VAL 28 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 2avgA4 VAL 28 HG23 0.19 0.01 -0.24 -0.04 0.95 0.87 2avgA4 ALA 29 H 0.14 0.60 0.30 -0.55 8.40 8.90 2avgA4 ALA 29 HA 0.14 0.39 0.71 -0.75 4.34 4.83 2avgA4 ALA 29 HB3 0.08 -0.02 -0.08 -0.04 1.41 1.35 2avgA4 GLY 30 H 0.22 0.57 0.08 -0.55 8.43 8.75 2avgA4 GLY 30 HA2 0.57 0.03 0.46 -0.51 4.01 4.56 2avgA4 GLY 30 HA3 0.31 -0.03 0.20 -0.51 4.01 3.98 2avgA4 ALA 31 H 0.11 0.07 -0.20 -0.55 8.40 7.84 2avgA4 ALA 31 HA 0.06 0.05 0.20 -0.75 4.34 3.89 2avgA4 ALA 31 HB3 0.06 0.02 -0.28 -0.04 1.41 1.17 2avgA4 SER 32 H 0.04 0.15 0.09 -0.55 8.46 8.19 2avgA4 SER 32 HA 0.05 0.21 0.74 -0.75 4.49 4.74 2avgA4 SER 32 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 2avgA4 SER 32 HB3 0.03 -0.03 0.13 -0.04 3.93 4.02 2avgA4 LEU 33 H 0.04 0.31 0.04 -0.55 8.37 8.21 2avgA4 LEU 33 HA 0.02 0.10 0.84 -0.75 4.35 4.55 2avgA4 LEU 33 HB2 0.02 -0.19 0.01 -0.04 1.64 1.44 2avgA4 LEU 33 HB3 0.03 0.02 -0.52 -0.04 1.64 1.13 2avgA4 LEU 33 HG 0.02 0.17 -0.61 -0.04 1.64 1.18 2avgA4 LEU 33 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 2avgA4 LEU 33 HD23 0.07 0.02 -0.22 -0.04 0.89 0.72 2avgA4 LEU 34 H 0.01 0.02 0.15 -0.55 8.37 8.01 2avgA4 LEU 34 HA 0.01 0.09 0.49 -0.75 4.35 4.18 2avgA4 LEU 34 HB2 0.01 -0.02 0.19 -0.04 1.64 1.77 2avgA4 LEU 34 HB3 0.00 -0.11 0.24 -0.04 1.64 1.73 2avgA4 LEU 34 HG 0.01 0.05 -0.10 -0.04 1.64 1.55 2avgA4 LEU 34 HD13 0.01 0.00 0.04 -0.04 0.93 0.93 2avgA4 LEU 34 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2avgA4 LYS 35 H 0.00 0.05 0.12 -0.55 8.42 8.04 2avgA4 LYS 35 HA 0.01 0.24 0.66 -0.75 4.32 4.48 2avgA4 LYS 35 HB2 -0.01 0.07 0.09 -0.04 1.87 1.99 2avgA4 LYS 35 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 2avgA4 LYS 35 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 2avgA4 LYS 35 HG3 -0.00 -0.17 0.04 -0.04 1.46 1.28 2avgA4 LYS 35 HD2 -0.02 -0.06 -0.16 -0.04 1.69 1.41 2avgA4 LYS 35 HD3 -0.02 0.12 -0.12 -0.04 1.68 1.61 2avgA4 LYS 35 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.85 2avgA4 LYS 35 HE3 -0.03 0.06 0.02 -0.04 2.99 3.01 2avgA4 PRO 36 HA -0.00 0.11 0.31 -0.51 4.44 4.34 2avgA4 PRO 36 HB2 -0.11 0.09 -0.09 -0.04 2.28 2.13 2avgA4 PRO 36 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2avgA4 PRO 36 HG2 -0.03 0.01 0.03 -0.04 2.03 2.01 2avgA4 PRO 36 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2avgA4 PRO 36 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 2avgA4 PRO 36 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 2avgA4 PRO 37 HA -0.09 0.02 0.32 -0.51 4.44 4.18 2avgA4 PRO 37 HB2 -0.13 -0.04 -0.19 -0.04 2.28 1.89 2avgA4 PRO 37 HB3 -0.08 -0.03 -0.08 -0.04 2.02 1.78 2avgA4 PRO 37 HG2 -0.20 -0.01 -0.10 -0.04 2.03 1.68 2avgA4 PRO 37 HG3 -0.01 0.20 0.00 -0.04 2.03 2.19 2avgA4 PRO 37 HD2 -0.53 0.05 0.13 -0.04 3.68 3.29 2avgA4 PRO 37 HD3 -0.03 0.21 0.18 -0.04 3.65 3.97 2avgA4 VAL 38 H -0.11 0.40 0.17 -0.55 8.24 8.15 2avgA4 VAL 38 HA -0.07 0.14 0.89 -0.75 4.13 4.33 2avgA4 VAL 38 HB -0.09 -0.05 0.27 -0.04 2.12 2.21 2avgA4 VAL 38 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.83 2avgA4 VAL 38 HG23 -0.05 0.06 0.10 -0.04 0.95 1.02 2avgA4 VAL 39 H -0.14 0.33 0.08 -0.55 8.24 7.96 2avgA4 VAL 39 HA -0.34 0.25 1.06 -0.75 4.13 4.35 2avgA4 VAL 39 HB -0.91 -0.01 0.03 -0.04 2.12 1.19 2avgA4 VAL 39 HG13 -0.62 -0.01 -0.30 -0.04 0.97 -0.01 2avgA4 VAL 39 HG23 -0.24 0.03 -0.22 -0.04 0.95 0.48 2avgA4 LYS 40 H -0.26 0.88 0.31 -0.55 8.42 8.80 2avgA4 LYS 40 HA 0.00 0.07 1.05 -0.75 4.32 4.70 2avgA4 LYS 40 HB2 0.02 0.05 0.09 -0.04 1.87 1.98 2avgA4 LYS 40 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.72 2avgA4 LYS 40 HG2 -0.07 -0.02 0.05 -0.04 1.46 1.38 2avgA4 LYS 40 HG3 -0.17 0.36 0.36 -0.04 1.46 1.98 2avgA4 LYS 40 HD2 -0.08 -0.05 0.04 -0.04 1.69 1.56 2avgA4 LYS 40 HD3 -0.01 0.05 -0.21 -0.04 1.68 1.48 2avgA4 LYS 40 HE2 0.03 0.01 -0.05 -0.04 2.99 2.93 2avgA4 LYS 40 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 2avgA4 TRP 41 H 0.28 0.15 0.17 -0.55 7.97 8.01 2avgA4 TRP 41 HA 0.04 0.12 0.81 -0.75 4.62 4.83 2avgA4 TRP 41 HB2 -0.01 -0.05 0.06 -0.04 3.23 3.18 2avgA4 TRP 41 HB3 0.03 -0.01 -0.08 -0.04 3.23 3.12 2avgA4 TRP 41 HD1 -0.14 0.10 -0.10 -0.04 7.22 7.04 2avgA4 TRP 41 HE1 -0.35 0.04 -0.13 -0.04 10.20 9.73 2avgA4 TRP 41 HE3 0.19 0.04 -0.10 -0.04 7.59 7.68 2avgA4 TRP 41 HZ2 0.17 0.08 -0.03 -0.04 7.44 7.62 2avgA4 TRP 41 HZ3 0.59 0.01 -0.13 -0.04 7.13 7.55 2avgA4 TRP 41 HH2 0.02 -0.03 -0.21 -0.04 7.19 6.93 2avgA4 PHE 42 H 0.37 0.20 0.11 -0.55 8.34 8.47 2avgA4 PHE 42 HA 0.01 0.04 0.68 -0.75 4.62 4.59 2avgA4 PHE 42 HB2 -0.03 0.08 0.08 -0.04 3.15 3.24 2avgA4 PHE 42 HB3 -0.08 -0.18 0.24 -0.04 3.06 3.00 2avgA4 PHE 42 HD2 -0.11 0.10 0.01 -0.04 7.28 7.25 2avgA4 PHE 42 HE2 -0.06 0.02 -0.10 -0.04 7.38 7.20 2avgA4 PHE 42 HZ 0.02 -0.02 -0.15 -0.04 7.32 7.13 2avgA4 LYS 43 H -0.88 0.87 0.41 -0.55 8.42 8.27 2avgA4 LYS 43 HA -0.51 0.12 0.96 -0.75 4.32 4.13 2avgA4 LYS 43 HB2 -0.17 -0.02 -0.10 -0.04 1.87 1.55 2avgA4 LYS 43 HB3 -0.50 -0.04 -0.15 -0.04 1.79 1.06 2avgA4 LYS 43 HG2 -0.92 0.05 -0.30 -0.04 1.46 0.24 2avgA4 LYS 43 HG3 -0.30 -0.01 -0.02 -0.04 1.46 1.09 2avgA4 LYS 43 HD2 -0.25 -0.02 -0.15 -0.04 1.69 1.22 2avgA4 LYS 43 HD3 -0.62 -0.03 -0.19 -0.04 1.68 0.80 2avgA4 LYS 43 HE2 -0.15 0.02 -0.12 -0.04 2.99 2.71 2avgA4 LYS 43 HE3 -0.43 0.01 -0.14 -0.04 2.99 2.39 2avgA4 GLY 44 H -2.32 0.07 0.04 -0.55 8.43 5.68 2avgA4 GLY 44 HA2 -0.68 -0.79 0.13 -0.51 4.01 2.15 2avgA4 GLY 44 HA3 -0.70 0.23 0.32 -0.51 4.01 3.36 2avgA4 LYS 45 H -0.17 0.21 -0.25 -0.55 8.42 7.66 2avgA4 LYS 45 HA 0.07 0.07 0.39 -0.75 4.32 4.10 2avgA4 LYS 45 HB2 0.24 0.01 0.00 -0.04 1.87 2.08 2avgA4 LYS 45 HB3 0.48 -0.01 -0.00 -0.04 1.79 2.21 2avgA4 LYS 45 HG2 0.13 -0.02 0.07 -0.04 1.46 1.60 2avgA4 LYS 45 HG3 0.09 0.25 0.03 -0.04 1.46 1.78 2avgA4 LYS 45 HD2 0.10 -0.02 0.02 -0.04 1.69 1.75 2avgA4 LYS 45 HD3 0.15 -0.09 -0.03 -0.04 1.68 1.67 2avgA4 LYS 45 HE2 0.13 -0.04 0.03 -0.04 2.99 3.08 2avgA4 LYS 45 HE3 0.32 0.05 0.00 -0.04 2.99 3.32 2avgA4 TRP 46 H -0.63 -0.18 -0.71 -0.55 7.97 5.90 2avgA4 TRP 46 HA 0.21 0.14 0.61 -0.75 4.62 4.82 2avgA4 TRP 46 HB2 0.02 -0.05 0.05 -0.04 3.23 3.21 2avgA4 TRP 46 HB3 0.05 0.15 -0.14 -0.04 3.23 3.25 2avgA4 TRP 46 HD1 0.04 0.01 -0.31 -0.04 7.22 6.92 2avgA4 TRP 46 HE1 0.14 0.31 0.01 -0.04 10.20 10.62 2avgA4 TRP 46 HE3 -0.03 0.01 -0.29 -0.04 7.59 7.24 2avgA4 TRP 46 HZ2 0.32 -0.04 -0.11 -0.04 7.44 7.57 2avgA4 TRP 46 HZ3 0.02 -0.01 -0.09 -0.04 7.13 7.01 2avgA4 TRP 46 HH2 0.17 -0.00 -0.08 -0.04 7.19 7.23 2avgA4 VAL 47 H -0.92 0.29 0.11 -0.55 8.24 7.17 2avgA4 VAL 47 HA -0.47 0.07 0.25 -0.75 4.13 3.23 2avgA4 VAL 47 HB -0.79 -0.10 -0.23 -0.04 2.12 0.96 2avgA4 VAL 47 HG13 -1.06 0.01 -0.11 -0.04 0.97 -0.23 2avgA4 VAL 47 HG23 -1.62 0.03 -0.26 -0.04 0.95 -0.94 2avgA4 ASP 48 H -0.24 0.22 0.17 -0.55 8.40 8.00 2avgA4 ASP 48 HA -0.36 0.19 0.95 -0.75 4.63 4.66 2avgA4 ASP 48 HB2 -0.03 -0.08 0.09 -0.04 2.71 2.65 2avgA4 ASP 48 HB3 -0.04 0.14 0.10 -0.04 2.70 2.86 2avgA4 LEU 49 H -0.17 0.29 0.02 -0.55 8.37 7.97 2avgA4 LEU 49 HA -0.16 -0.01 0.11 -0.75 4.35 3.54 2avgA4 LEU 49 HB2 -0.02 0.07 0.03 -0.04 1.64 1.69 2avgA4 LEU 49 HB3 -0.14 0.03 -0.02 -0.04 1.64 1.47 2avgA4 LEU 49 HG -0.17 -0.05 -0.12 -0.04 1.64 1.26 2avgA4 LEU 49 HD13 0.11 0.03 -0.36 -0.04 0.93 0.66 2avgA4 LEU 49 HD23 -0.26 0.01 -0.15 -0.04 0.89 0.46 2avgA4 SER 50 H -0.02 0.14 -0.32 -0.55 8.46 7.72 2avgA4 SER 50 HA -0.01 0.08 0.12 -0.75 4.49 3.92 2avgA4 SER 50 HB2 0.04 -0.01 0.12 -0.04 3.95 4.05 2avgA4 SER 50 HB3 0.02 0.02 0.03 -0.04 3.93 3.95 2avgA4 SER 51 H -0.03 0.23 -0.52 -0.55 8.46 7.59 2avgA4 SER 51 HA -0.01 0.25 0.97 -0.75 4.49 4.94 2avgA4 SER 51 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 2avgA4 SER 51 HB3 0.02 -0.00 0.03 -0.04 3.93 3.93 2avgA4 LYS 52 H -0.06 0.17 -0.02 -0.55 8.42 7.95 2avgA4 LYS 52 HA -0.01 0.12 0.44 -0.75 4.32 4.11 2avgA4 LYS 52 HB2 -0.12 -0.05 -0.13 -0.04 1.87 1.54 2avgA4 LYS 52 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 2avgA4 LYS 52 HG2 -0.13 0.06 -0.38 -0.04 1.46 0.98 2avgA4 LYS 52 HG3 -0.18 -0.11 -0.22 -0.04 1.46 0.91 2avgA4 LYS 52 HD2 0.01 -0.07 -0.25 -0.04 1.69 1.34 2avgA4 LYS 52 HD3 -0.03 0.08 0.04 -0.04 1.68 1.74 2avgA4 LYS 52 HE2 0.10 -0.08 -0.06 -0.04 2.99 2.91 2avgA4 LYS 52 HE3 0.14 0.02 -0.08 -0.04 2.99 3.03 2avgA4 VAL 53 H -0.11 0.50 0.15 -0.55 8.24 8.23 2avgA4 VAL 53 HA -0.18 0.21 0.50 -0.75 4.13 3.91 2avgA4 VAL 53 HB -0.10 0.12 0.03 -0.04 2.12 2.13 2avgA4 VAL 53 HG13 -0.17 -0.05 0.03 -0.04 0.97 0.74 2avgA4 VAL 53 HG23 -0.14 -0.02 -0.02 -0.04 0.95 0.72 2avgA4 GLY 54 H -0.22 0.38 0.34 -0.55 8.43 8.38 2avgA4 GLY 54 HA2 -0.10 0.12 0.59 -0.51 4.01 4.11 2avgA4 GLY 54 HA3 -0.11 0.01 0.46 -0.51 4.01 3.87 2avgA4 GLN 55 H -0.13 0.14 0.18 -0.55 8.47 8.11 2avgA4 GLN 55 HA -0.00 0.20 0.41 -0.75 4.36 4.20 2avgA4 GLN 55 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 2avgA4 GLN 55 HB3 0.04 0.03 0.02 -0.04 2.02 2.07 2avgA4 GLN 55 HG2 0.01 0.05 -0.06 -0.04 2.40 2.35 2avgA4 GLN 55 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 2avgA4 GLN 55 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2avgA4 GLN 55 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 2avgA4 HIS 56 H -0.27 -0.01 0.07 -0.55 8.41 7.66 2avgA4 HIS 56 HA 0.06 0.22 0.88 -0.75 4.63 5.04 2avgA4 HIS 56 HB2 0.14 0.25 0.01 -0.04 3.26 3.63 2avgA4 HIS 56 HB3 0.09 0.00 0.00 -0.04 3.20 3.25 2avgA4 HIS 56 HD2 0.11 0.02 0.02 -0.04 6.97 7.07 2avgA4 HIS 56 HE1 -0.06 -0.05 -0.11 -0.04 7.75 7.48 2avgA4 LEU 57 H -0.57 -0.02 -0.07 -0.55 8.37 7.17 2avgA4 LEU 57 HA 0.04 0.36 0.92 -0.75 4.35 4.91 2avgA4 LEU 57 HB2 0.11 0.04 -0.10 -0.04 1.64 1.65 2avgA4 LEU 57 HB3 -0.26 -0.04 -0.01 -0.04 1.64 1.29 2avgA4 LEU 57 HG -0.07 -0.02 -0.15 -0.04 1.64 1.37 2avgA4 LEU 57 HD13 -0.16 -0.02 -0.13 -0.04 0.93 0.58 2avgA4 LEU 57 HD23 -0.13 -0.01 -0.57 -0.04 0.89 0.14 2avgA4 GLN 58 H 0.02 0.89 0.10 -0.55 8.47 8.93 2avgA4 GLN 58 HA -0.15 0.14 0.84 -0.75 4.36 4.42 2avgA4 GLN 58 HB2 0.08 -0.09 0.18 -0.04 2.15 2.28 2avgA4 GLN 58 HB3 -0.05 0.01 -0.02 -0.04 2.02 1.91 2avgA4 GLN 58 HG2 0.13 -0.05 0.01 -0.04 2.40 2.44 2avgA4 GLN 58 HG3 -0.01 0.52 -0.04 -0.04 2.39 2.81 2avgA4 GLN 58 HE21 -0.00 -0.30 -1.04 -0.04 6.97 5.59 2avgA4 GLN 58 HE22 0.08 0.06 -0.38 -0.04 7.69 7.40 2avgA4 LEU 59 H -0.21 0.24 -0.09 -0.55 8.37 7.76 2avgA4 LEU 59 HA -0.27 0.27 0.96 -0.75 4.35 4.56 2avgA4 LEU 59 HB2 -0.29 -0.10 -0.07 -0.04 1.64 1.13 2avgA4 LEU 59 HB3 -0.20 0.04 0.11 -0.04 1.64 1.55 2avgA4 LEU 59 HG -1.16 -0.04 -0.13 -0.04 1.64 0.27 2avgA4 LEU 59 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.62 2avgA4 LEU 59 HD23 -0.18 0.04 -0.29 -0.04 0.89 0.42 2avgA4 HIS 60 H -0.08 0.85 0.16 -0.55 8.41 8.79 2avgA4 HIS 60 HA -0.09 0.18 0.79 -0.75 4.63 4.75 2avgA4 HIS 60 HB2 -0.24 0.05 0.08 -0.04 3.26 3.11 2avgA4 HIS 60 HB3 -0.13 -0.01 -0.05 -0.04 3.20 2.97 2avgA4 HIS 60 HD2 -0.08 0.02 0.01 -0.04 6.97 6.87 2avgA4 HIS 60 HE1 -0.07 0.03 -0.04 -0.04 7.75 7.63 2avgA4 ASP 61 H 0.02 0.23 0.11 -0.55 8.40 8.22 2avgA4 ASP 61 HA -0.49 0.11 0.81 -0.75 4.63 4.31 2avgA4 ASP 61 HB2 -0.49 0.04 -0.09 -0.04 2.71 2.14 2avgA4 ASP 61 HB3 -0.89 0.04 -0.05 -0.04 2.70 1.76 2avgA4 SER 62 H -0.15 0.75 0.09 -0.55 8.46 8.60 2avgA4 SER 62 HA -0.02 0.16 0.88 -0.75 4.49 4.76 2avgA4 SER 62 HB2 -0.02 -0.15 0.13 -0.04 3.95 3.87 2avgA4 SER 62 HB3 -0.04 -0.02 0.08 -0.04 3.93 3.91 2avgA4 TYR 63 H -0.00 0.20 0.08 -0.55 8.29 8.01 2avgA4 TYR 63 HA -0.39 0.22 1.10 -0.75 4.56 4.74 2avgA4 TYR 63 HB2 -0.12 0.09 -0.19 -0.04 3.06 2.80 2avgA4 TYR 63 HB3 -0.09 0.02 0.03 -0.04 2.98 2.90 2avgA4 TYR 63 HD2 -0.69 0.03 -0.04 -0.04 7.15 6.41 2avgA4 TYR 63 HE2 -0.09 0.03 -0.05 -0.04 6.85 6.69 2avgA4 ASP 64 H -0.31 0.75 0.25 -0.55 8.40 8.54 2avgA4 ASP 64 HA -0.50 0.17 0.94 -0.75 4.63 4.48 2avgA4 ASP 64 HB2 -0.17 0.07 0.05 -0.04 2.71 2.62 2avgA4 ASP 64 HB3 -0.16 -0.02 0.14 -0.04 2.70 2.62 2avgA4 ARG 65 H -0.50 0.23 0.13 -0.55 8.46 7.77 2avgA4 ARG 65 HA -0.22 0.18 0.42 -0.75 4.34 3.97 2avgA4 ARG 65 HB2 -0.42 0.02 0.10 -0.04 1.90 1.56 2avgA4 ARG 65 HB3 -0.12 0.06 -0.03 -0.04 1.80 1.68 2avgA4 ARG 65 HG2 0.16 0.00 -0.05 -0.04 1.67 1.74 2avgA4 ARG 65 HG3 0.13 0.04 -0.01 -0.04 1.67 1.78 2avgA4 ARG 65 HD2 -0.00 -0.06 0.10 -0.04 3.22 3.21 2avgA4 ARG 65 HD3 0.12 0.09 -0.02 -0.04 3.22 3.37 2avgA4 ALA 66 H -0.16 0.06 0.08 -0.55 8.40 7.83 2avgA4 ALA 66 HA -0.05 0.21 0.52 -0.75 4.34 4.26 2avgA4 ALA 66 HB3 -0.06 0.02 0.07 -0.04 1.41 1.40 2avgA4 SER 67 H -0.11 -0.09 -0.48 -0.55 8.46 7.23 2avgA4 SER 67 HA -0.04 0.24 0.75 -0.75 4.49 4.68 2avgA4 SER 67 HB2 -0.08 -0.02 -0.04 -0.04 3.95 3.77 2avgA4 SER 67 HB3 -0.04 0.06 0.03 -0.04 3.93 3.94 2avgA4 LYS 68 H -0.09 -0.15 -0.54 -0.55 8.42 7.09 2avgA4 LYS 68 HA -0.01 0.09 0.35 -0.75 4.32 4.00 2avgA4 LYS 68 HB2 0.00 0.07 -0.35 -0.04 1.87 1.55 2avgA4 LYS 68 HB3 0.02 0.23 0.05 -0.04 1.79 2.05 2avgA4 LYS 68 HG2 0.04 0.07 0.05 -0.04 1.46 1.58 2avgA4 LYS 68 HG3 0.08 -0.43 0.24 -0.04 1.46 1.31 2avgA4 LYS 68 HD2 0.03 0.06 -0.06 -0.04 1.69 1.67 2avgA4 LYS 68 HD3 0.05 -0.08 -0.11 -0.04 1.68 1.50 2avgA4 LYS 68 HE2 0.10 -0.22 -0.23 -0.04 2.99 2.61 2avgA4 LYS 68 HE3 0.03 0.19 0.09 -0.04 2.99 3.26 2avgA4 VAL 69 H -0.09 0.38 -0.04 -0.55 8.24 7.95 2avgA4 VAL 69 HA 0.13 0.30 0.96 -0.75 4.13 4.76 2avgA4 VAL 69 HB 0.00 -0.11 -0.10 -0.04 2.12 1.87 2avgA4 VAL 69 HG13 0.10 -0.01 -0.33 -0.04 0.97 0.68 2avgA4 VAL 69 HG23 0.02 0.04 -0.35 -0.04 0.95 0.63 2avgA4 TYR 70 H 0.38 0.98 0.32 -0.55 8.29 9.42 2avgA4 TYR 70 HA 0.06 0.31 1.08 -0.75 4.56 5.25 2avgA4 TYR 70 HB2 0.32 -0.03 0.22 -0.04 3.06 3.53 2avgA4 TYR 70 HB3 -0.08 0.02 0.03 -0.04 2.98 2.91 2avgA4 TYR 70 HD2 0.07 0.08 -0.11 -0.04 7.15 7.15 2avgA4 TYR 70 HE2 -0.03 0.00 -0.01 -0.04 6.85 6.76 2avgA4 LEU 71 H 0.05 0.34 -0.02 -0.55 8.37 8.19 2avgA4 LEU 71 HA 0.24 0.33 1.06 -0.75 4.35 5.23 2avgA4 LEU 71 HB2 0.07 0.00 -0.10 -0.04 1.64 1.57 2avgA4 LEU 71 HB3 0.04 -0.07 0.07 -0.04 1.64 1.63 2avgA4 LEU 71 HG 0.09 -0.05 -0.57 -0.04 1.64 1.08 2avgA4 LEU 71 HD13 0.15 0.06 -0.30 -0.04 0.93 0.80 2avgA4 LEU 71 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 2avgA4 PHE 72 H 0.60 0.74 0.27 -0.55 8.34 9.40 2avgA4 PHE 72 HA 0.18 0.24 1.06 -0.75 4.62 5.35 2avgA4 PHE 72 HB2 0.73 -0.02 0.22 -0.04 3.15 4.04 2avgA4 PHE 72 HB3 0.50 -0.00 -0.03 -0.04 3.06 3.48 2avgA4 PHE 72 HD2 0.29 0.11 -0.09 -0.04 7.28 7.55 2avgA4 PHE 72 HE2 0.13 0.02 -0.05 -0.04 7.38 7.43 2avgA4 PHE 72 HZ -0.00 0.05 -0.01 -0.04 7.32 7.32 2avgA4 GLU 73 H 0.07 0.45 0.13 -0.55 8.60 8.69 2avgA4 GLU 73 HA 0.10 0.19 0.96 -0.75 4.29 4.79 2avgA4 GLU 73 HB2 -0.20 -0.09 0.07 -0.04 2.09 1.84 2avgA4 GLU 73 HB3 -0.03 0.07 -0.09 -0.04 1.99 1.90 2avgA4 GLU 73 HG2 0.07 0.00 -0.15 -0.04 2.34 2.22 2avgA4 GLU 73 HG3 0.01 0.05 -0.15 -0.04 2.34 2.21 2avgA4 LEU 74 H 0.04 0.71 0.28 -0.55 8.37 8.85 2avgA4 LEU 74 HA -0.15 0.30 1.08 -0.75 4.35 4.82 2avgA4 LEU 74 HB2 0.21 -0.16 0.24 -0.04 1.64 1.88 2avgA4 LEU 74 HB3 0.07 -0.02 -0.08 -0.04 1.64 1.57 2avgA4 LEU 74 HG -0.27 -0.02 -0.10 -0.04 1.64 1.22 2avgA4 LEU 74 HD13 -0.24 -0.01 -0.12 -0.04 0.93 0.51 2avgA4 LEU 74 HD23 -1.46 -0.01 -0.35 -0.04 0.89 -0.97 2avgA4 HIS 75 H 0.02 0.97 0.25 -0.55 8.41 9.11 2avgA4 HIS 75 HA -0.04 0.18 1.07 -0.75 4.63 5.09 2avgA4 HIS 75 HB2 0.04 -0.03 0.24 -0.04 3.26 3.48 2avgA4 HIS 75 HB3 0.00 0.02 0.08 -0.04 3.20 3.26 2avgA4 HIS 75 HD2 -0.03 0.17 -0.51 -0.04 6.97 6.56 2avgA4 HIS 75 HE1 -0.10 -0.01 -0.05 -0.04 7.75 7.55 2avgA4 ILE 76 H 0.01 0.53 0.07 -0.55 8.25 8.31 2avgA4 ILE 76 HA 0.12 0.52 1.38 -0.75 4.18 5.45 2avgA4 ILE 76 HB 0.11 -0.01 0.07 -0.04 1.89 2.01 2avgA4 ILE 76 HG12 0.06 -0.03 -0.24 -0.04 1.49 1.24 2avgA4 ILE 76 HG13 0.10 -0.08 -0.34 -0.04 1.21 0.84 2avgA4 ILE 76 HG23 0.20 -0.03 -0.21 -0.04 0.93 0.86 2avgA4 ILE 76 HD13 0.24 -0.01 -0.13 -0.04 0.88 0.94 2avgA4 THR 77 H 0.14 0.90 0.32 -0.55 8.28 9.09 2avgA4 THR 77 HA 0.05 -0.14 0.95 -0.75 4.39 4.50 2avgA4 THR 77 HB 0.04 0.11 0.22 -0.04 4.32 4.65 2avgA4 THR 77 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 2avgA4 ASP 78 H 0.06 0.65 0.25 -0.55 8.40 8.81 2avgA4 ASP 78 HA 0.03 0.07 0.20 -0.75 4.63 4.18 2avgA4 ASP 78 HB2 0.07 0.03 -0.22 -0.04 2.71 2.55 2avgA4 ASP 78 HB3 0.10 0.18 -0.21 -0.04 2.70 2.72 2avgA4 ALA 79 H 0.10 0.02 -0.42 -0.55 8.40 7.55 2avgA4 ALA 79 HA 0.37 0.02 0.19 -0.75 4.34 4.16 2avgA4 ALA 79 HB3 0.18 0.02 -0.18 -0.04 1.41 1.39 2avgA4 GLN 80 H -0.55 0.12 0.19 -0.55 8.47 7.68 2avgA4 GLN 80 HA -0.16 0.20 0.61 -0.75 4.36 4.25 2avgA4 GLN 80 HB2 -0.35 0.11 0.11 -0.04 2.15 1.97 2avgA4 GLN 80 HB3 -1.17 0.02 0.13 -0.04 2.02 0.96 2avgA4 GLN 80 HG2 -0.41 -0.07 -0.23 -0.04 2.40 1.64 2avgA4 GLN 80 HG3 -0.16 -0.08 -0.16 -0.04 2.39 1.95 2avgA4 GLN 80 HE21 -0.10 0.01 0.00 -0.04 6.97 6.85 2avgA4 GLN 80 HE22 -0.07 0.05 -0.02 -0.04 7.69 7.60 2avgA4 PRO 81 HA 0.03 0.12 0.21 -0.51 4.44 4.28 2avgA4 PRO 81 HB2 0.01 0.06 0.09 -0.04 2.28 2.41 2avgA4 PRO 81 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 2avgA4 PRO 81 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 2avgA4 PRO 81 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 2avgA4 PRO 81 HD2 -0.09 0.10 0.18 -0.04 3.68 3.83 2avgA4 PRO 81 HD3 -0.05 0.20 0.19 -0.04 3.65 3.95 2avgA4 ALA 82 H -0.02 0.06 -0.78 -0.55 8.40 7.11 2avgA4 ALA 82 HA 0.15 0.26 0.88 -0.75 4.34 4.87 2avgA4 ALA 82 HB3 0.16 0.02 0.03 -0.04 1.41 1.58 2avgA4 PHE 83 H 0.19 0.53 -0.18 -0.55 8.34 8.33 2avgA4 PHE 83 HA -0.10 0.13 0.71 -0.75 4.62 4.59 2avgA4 PHE 83 HB2 0.03 0.37 0.06 -0.04 3.15 3.57 2avgA4 PHE 83 HB3 0.01 -0.06 0.01 -0.04 3.06 2.98 2avgA4 PHE 83 HD2 -0.02 0.07 -0.16 -0.04 7.28 7.12 2avgA4 PHE 83 HE2 -0.18 0.08 -0.11 -0.04 7.38 7.13 2avgA4 PHE 83 HZ -0.34 0.03 -0.07 -0.04 7.32 6.90 2avgA4 THR 84 H 0.17 0.10 -0.33 -0.55 8.28 7.67 2avgA4 THR 84 HA 0.11 0.13 0.52 -0.75 4.39 4.40 2avgA4 THR 84 HB 0.09 -0.01 0.09 -0.04 4.32 4.45 2avgA4 THR 84 HG23 0.05 0.01 0.02 -0.04 1.22 1.26 2avgA4 GLY 85 H 0.18 0.23 0.42 -0.55 8.43 8.71 2avgA4 GLY 85 HA2 -0.15 -0.00 0.52 -0.51 4.01 3.87 2avgA4 GLY 85 HA3 0.35 -0.11 0.63 -0.51 4.01 4.38 2avgA4 GLY 86 H -0.35 -0.12 -0.19 -0.55 8.43 7.23 2avgA4 GLY 86 HA2 -0.07 0.18 0.24 -0.51 4.01 3.86 2avgA4 GLY 86 HA3 -0.05 0.11 0.21 -0.51 4.01 3.77 2avgA4 TYR 87 H -0.16 0.31 -0.14 -0.55 8.29 7.75 2avgA4 TYR 87 HA -0.24 0.25 0.62 -0.75 4.56 4.43 2avgA4 TYR 87 HB2 -2.17 0.15 0.11 -0.04 3.06 1.11 2avgA4 TYR 87 HB3 -1.02 0.01 0.05 -0.04 2.98 1.98 2avgA4 TYR 87 HD2 -0.27 0.14 0.05 -0.04 7.15 7.03 2avgA4 TYR 87 HE2 0.04 0.00 0.03 -0.04 6.85 6.88 2avgA4 ARG 88 H 0.10 0.40 0.18 -0.55 8.46 8.59 2avgA4 ARG 88 HA -0.02 0.36 1.05 -0.75 4.34 4.98 2avgA4 ARG 88 HB2 -0.09 0.04 -0.22 -0.04 1.90 1.59 2avgA4 ARG 88 HB3 -0.06 -0.04 0.10 -0.04 1.80 1.76 2avgA4 ARG 88 HG2 -0.05 0.00 -0.08 -0.04 1.67 1.51 2avgA4 ARG 88 HG3 -0.05 0.01 0.02 -0.04 1.67 1.61 2avgA4 ARG 88 HD2 -0.19 -0.02 -0.08 -0.04 3.22 2.89 2avgA4 ARG 88 HD3 -0.10 -0.03 -0.09 -0.04 3.22 2.96 2avgA4 CYS 89 H 0.16 0.35 0.19 -0.55 8.50 8.64 2avgA4 CYS 89 HA -0.27 0.26 1.05 -0.75 4.58 4.86 2avgA4 CYS 89 HB2 -0.44 -0.04 -0.02 -0.04 2.97 2.43 2avgA4 CYS 89 HB3 -0.14 -0.04 0.07 -0.04 2.97 2.82 2avgA4 GLU 90 H -0.32 0.88 0.36 -0.55 8.60 8.97 2avgA4 GLU 90 HA -0.41 0.19 1.18 -0.75 4.29 4.50 2avgA4 GLU 90 HB2 -0.15 -0.01 -0.10 -0.04 2.09 1.78 2avgA4 GLU 90 HB3 -0.17 0.03 0.17 -0.04 1.99 1.98 2avgA4 GLU 90 HG2 -0.42 0.02 -0.30 -0.04 2.34 1.59 2avgA4 GLU 90 HG3 -0.34 0.01 -0.01 -0.04 2.34 1.95 2avgA4 VAL 91 H -0.72 0.54 0.31 -0.55 8.24 7.81 2avgA4 VAL 91 HA -0.37 0.35 1.26 -0.75 4.13 4.61 2avgA4 VAL 91 HB -0.37 -0.03 -0.12 -0.04 2.12 1.57 2avgA4 VAL 91 HG13 -0.70 -0.02 -0.10 -0.04 0.97 0.11 2avgA4 VAL 91 HG23 -0.21 -0.01 -0.37 -0.04 0.95 0.31 2avgA4 SER 92 H -0.25 0.66 0.22 -0.55 8.46 8.55 2avgA4 SER 92 HA -0.28 0.19 1.05 -0.75 4.49 4.70 2avgA4 SER 92 HB2 -0.21 0.00 -0.15 -0.04 3.95 3.56 2avgA4 SER 92 HB3 -0.10 -0.01 0.19 -0.04 3.93 3.98 2avgA4 THR 93 H -0.08 0.62 0.27 -0.55 8.28 8.55 2avgA4 THR 93 HA -0.04 0.24 0.93 -0.75 4.39 4.77 2avgA4 THR 93 HB -0.03 -0.10 -0.03 -0.04 4.32 4.12 2avgA4 THR 93 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 2avgA4 LYS 94 H -0.01 0.20 0.15 -0.55 8.42 8.21 2avgA4 LYS 94 HA 0.00 0.06 0.44 -0.75 4.32 4.07 2avgA4 LYS 94 HB2 0.01 0.09 0.07 -0.04 1.87 2.00 2avgA4 LYS 94 HB3 0.01 -0.11 0.21 -0.04 1.79 1.85 2avgA4 LYS 94 HG2 0.01 0.20 0.06 -0.04 1.46 1.70 2avgA4 LYS 94 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.37 2avgA4 LYS 94 HD2 0.01 0.11 -0.07 -0.04 1.69 1.69 2avgA4 LYS 94 HD3 0.01 -1.10 0.03 -0.04 1.68 0.58 2avgA4 LYS 94 HE2 0.01 0.14 -0.04 -0.04 2.99 3.07 2avgA4 LYS 94 HE3 0.01 -0.14 -0.03 -0.04 2.99 2.79 2avgA4 ASP 95 H 0.01 -0.13 0.27 -0.55 8.40 8.01 2avgA4 ASP 95 HA 0.02 0.19 0.82 -0.75 4.63 4.92 2avgA4 ASP 95 HB2 0.01 -0.02 -0.22 -0.04 2.71 2.44 2avgA4 ASP 95 HB3 0.01 -0.20 0.02 -0.04 2.70 2.49 2avgA4 LYS 96 H 0.02 0.20 0.27 -0.55 8.42 8.36 2avgA4 LYS 96 HA 0.04 0.24 1.19 -0.75 4.32 5.05 2avgA4 LYS 96 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 2avgA4 LYS 96 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 2avgA4 LYS 96 HG2 0.02 0.07 0.09 -0.04 1.46 1.60 2avgA4 LYS 96 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 2avgA4 LYS 96 HD2 0.02 0.24 0.26 -0.04 1.69 2.16 2avgA4 LYS 96 HD3 0.01 -0.07 0.15 -0.04 1.68 1.74 2avgA4 LYS 96 HE2 0.01 -0.50 0.18 -0.04 2.99 2.65 2avgA4 LYS 96 HE3 -0.00 0.14 0.08 -0.04 2.99 3.17 2avgA4 PHE 97 H 0.07 0.20 0.27 -0.55 8.34 8.33 2avgA4 PHE 97 HA -0.14 0.30 1.06 -0.75 4.62 5.08 2avgA4 PHE 97 HB2 -0.07 0.02 -0.19 -0.04 3.15 2.87 2avgA4 PHE 97 HB3 -0.08 -0.01 0.04 -0.04 3.06 2.96 2avgA4 PHE 97 HD2 -0.09 -0.03 -0.12 -0.04 7.28 7.00 2avgA4 PHE 97 HE2 -0.09 -0.02 -0.07 -0.04 7.38 7.16 2avgA4 PHE 97 HZ -0.09 -0.02 -0.06 -0.04 7.32 7.12 2avgA4 ASP 98 H -0.82 0.56 0.34 -0.55 8.40 7.94 2avgA4 ASP 98 HA -0.18 0.12 0.63 -0.75 4.63 4.45 2avgA4 ASP 98 HB2 -0.67 -0.08 -0.10 -0.04 2.71 1.82 2avgA4 ASP 98 HB3 -1.30 0.07 -0.03 -0.04 2.70 1.40 2avgA4 CYS 99 H -0.16 0.25 0.23 -0.55 8.50 8.28 2avgA4 CYS 99 HA -0.32 0.30 0.97 -0.75 4.58 4.77 2avgA4 CYS 99 HB2 -0.03 0.07 0.02 -0.04 2.97 2.99 2avgA4 CYS 99 HB3 -0.14 0.03 -0.05 -0.04 2.97 2.77 2avgA4 SER 100 H 0.13 0.81 0.41 -0.55 8.46 9.27 2avgA4 SER 100 HA 0.19 0.18 1.00 -0.75 4.49 5.11 2avgA4 SER 100 HB2 0.14 0.12 -0.03 -0.04 3.95 4.15 2avgA4 SER 100 HB3 0.03 0.01 0.00 -0.04 3.93 3.93 2avgA4 ASN 101 H 0.18 0.23 0.11 -0.55 8.53 8.51 2avgA4 ASN 101 HA 0.08 0.29 0.93 -0.75 4.76 5.30 2avgA4 ASN 101 HB2 0.03 0.02 -0.01 -0.04 2.88 2.88 2avgA4 ASN 101 HB3 0.05 0.02 -0.12 -0.04 2.79 2.70 2avgA4 ASN 101 HD21 0.05 -0.01 0.01 -0.04 7.03 7.04 2avgA4 ASN 101 HD22 0.03 0.02 -0.03 -0.04 7.74 7.71 2avgA4 PHE 102 H -0.17 0.74 0.12 -0.55 8.34 8.49 2avgA4 PHE 102 HA 0.05 0.08 0.91 -0.75 4.62 4.90 2avgA4 PHE 102 HB2 0.03 -0.01 -0.82 -0.04 3.15 2.31 2avgA4 PHE 102 HB3 0.01 0.17 -0.29 -0.04 3.06 2.91 2avgA4 PHE 102 HD2 -0.34 0.05 -0.39 -0.04 7.28 6.56 2avgA4 PHE 102 HE2 -0.84 -0.09 -0.16 -0.04 7.38 6.25 2avgA4 PHE 102 HZ 0.68 -0.04 -0.16 -0.04 7.32 7.77 2avgA4 ASN 103 H 0.19 0.10 0.17 -0.55 8.53 8.44 2avgA4 ASN 103 HA 0.11 0.31 0.60 -0.75 4.76 5.03 2avgA4 ASN 103 HB2 0.11 -0.11 0.03 -0.04 2.88 2.87 2avgA4 ASN 103 HB3 0.09 0.12 -0.02 -0.04 2.79 2.94 2avgA4 ASN 103 HD21 0.10 -0.08 0.05 -0.04 7.03 7.05 2avgA4 ASN 103 HD22 0.06 0.06 -0.10 -0.04 7.74 7.72 2avgA4 LEU 104 H 0.21 0.22 0.38 -0.55 8.37 8.64 2avgA4 LEU 104 HA 0.25 0.63 1.14 -0.75 4.35 5.62 2avgA4 LEU 104 HB2 0.49 0.12 0.00 -0.04 1.64 2.21 2avgA4 LEU 104 HB3 0.60 -0.11 0.25 -0.04 1.64 2.34 2avgA4 LEU 104 HG 0.19 -0.08 -0.63 -0.04 1.64 1.08 2avgA4 LEU 104 HD13 0.16 0.04 -0.23 -0.04 0.93 0.87 2avgA4 LEU 104 HD23 0.31 0.07 -0.21 -0.04 0.89 1.02 2avgA4 THR 105 H 0.12 0.63 0.31 -0.55 8.28 8.78 2avgA4 THR 105 HA 0.01 0.15 0.96 -0.75 4.39 4.75 2avgA4 THR 105 HB -0.04 -0.08 0.24 -0.04 4.32 4.40 2avgA4 THR 105 HG23 -0.25 0.02 -0.11 -0.04 1.22 0.84 2avgA4 VAL 106 H 0.03 0.20 0.04 -0.55 8.24 7.96 2avgA4 VAL 106 HA 0.08 0.40 0.66 -0.75 4.13 4.52 2avgA4 VAL 106 HB 0.14 -0.06 -0.25 -0.04 2.12 1.91 2avgA4 VAL 106 HG13 0.08 0.03 0.05 -0.04 0.97 1.09 2avgA4 VAL 106 HG23 0.07 0.01 -0.70 -0.04 0.95 0.30 2avgA4 HIS 107 H 0.17 1.04 0.45 -0.55 8.41 9.53 2avgA4 HIS 107 HA 0.03 0.08 0.49 -0.75 4.63 4.48 2avgA4 HIS 107 HB2 0.02 -0.10 0.03 -0.04 3.26 3.17 2avgA4 HIS 107 HB3 0.02 0.00 -0.17 -0.04 3.20 3.02 2avgA4 HIS 107 HD2 0.04 0.06 -0.30 -0.04 6.97 6.73 2avgA4 HIS 107 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.67 2avgA4 GLU 108 H 0.05 0.31 0.20 -0.55 8.60 8.61 2avgA4 GLU 108 HA 0.04 0.05 0.61 -0.75 4.29 4.24 2avgA4 GLU 108 HB2 0.02 0.02 0.18 -0.04 2.09 2.27 2avgA4 GLU 108 HB3 0.03 -0.06 0.25 -0.04 1.99 2.17 2avgA4 GLU 108 HG2 0.02 0.03 -0.16 -0.04 2.34 2.18 2avgA4 GLU 108 HG3 0.01 -0.01 0.05 -0.04 2.34 2.36 2avgA4 ALA 109 H 0.05 0.17 0.09 -0.55 8.40 8.16 2avgA4 ALA 109 HA 0.03 0.19 0.95 -0.75 4.34 4.76 2avgA4 ALA 109 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2avgA4 MET 110 H 0.03 0.17 0.01 -0.55 8.47 8.13 2avgA4 MET 110 HA 0.05 0.21 0.58 -0.75 4.52 4.61 2avgA4 MET 110 HB2 0.00 0.02 0.06 -0.04 2.15 2.20 2avgA4 MET 110 HB3 -0.00 0.03 0.04 -0.04 2.03 2.06 2avgA4 MET 110 HG2 0.01 0.02 -0.14 -0.04 2.63 2.48 2avgA4 MET 110 HG3 0.01 0.01 -0.18 -0.04 2.56 2.36 2avgA4 MET 110 HE3 -0.03 0.01 -0.00 -0.04 2.10 2.03