============================================================================= 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 -6.231 -5.069 -3.410 -99.200 -91.000 PHE 24 1.000 5.808 0.464 -3.272 -99.200 -91.000 TRP 41 1.040 -1.541 1.057 2.535 -99.200 -91.000 TRP6 41 1.020 -0.604 0.687 0.406 -99.200 -91.000 PHE 42 1.000 4.115 -6.057 7.494 -99.200 -91.000 TRP 46 1.040 12.090 -5.324 8.885 -99.200 -91.000 TRP6 46 1.020 12.317 -3.729 10.608 -99.200 -91.000 HIS 56 0.900 11.001 6.505 5.262 -99.200 -91.000 HIS 60 0.900 0.878 11.734 0.251 -99.200 -91.000 TYR 63 0.840 -13.469 11.466 -0.103 -99.200 -91.000 TYR 70 0.840 -12.507 6.007 0.295 -99.200 -91.000 PHE 72 1.000 -6.059 4.338 1.751 -99.200 -91.000 HIS 75 0.900 3.557 10.183 -3.369 -99.200 -91.000 PHE 83 1.000 12.434 0.700 4.753 -99.200 -91.000 TYR 87 0.840 6.678 -1.600 0.338 -99.200 -91.000 PHE 97 1.000 -9.487 -10.601 3.555 -99.200 -91.000 PHE 102 1.000 1.976 -3.532 -2.268 -99.200 -91.000 HIS 107 0.900 18.187 -4.695 -7.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2avgA12 ASP 1 H 0.01 0.00 0.06 -0.55 8.40 7.93 2avgA12 ASP 1 HA 0.03 -0.01 0.09 -0.75 4.63 3.99 2avgA12 ASP 1 HB2 0.04 0.05 0.20 -0.04 2.71 2.96 2avgA12 ASP 1 HB3 0.02 -0.04 0.10 -0.04 2.70 2.74 2avgA12 ASP 2 H 0.03 0.13 -0.02 -0.55 8.40 7.99 2avgA12 ASP 2 HA 0.01 0.23 0.69 -0.75 4.63 4.80 2avgA12 ASP 2 HB2 0.01 0.07 -0.14 -0.04 2.71 2.60 2avgA12 ASP 2 HB3 0.02 -0.11 -0.04 -0.04 2.70 2.53 2avgA12 PRO 3 HA 0.01 -0.03 0.32 -0.51 4.44 4.22 2avgA12 PRO 3 HB2 0.01 0.05 0.19 -0.04 2.28 2.48 2avgA12 PRO 3 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2avgA12 PRO 3 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 2avgA12 PRO 3 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2avgA12 PRO 3 HD2 0.01 0.12 0.17 -0.04 3.68 3.94 2avgA12 PRO 3 HD3 0.01 0.17 0.18 -0.04 3.65 3.96 2avgA12 ILE 4 H 0.01 0.01 0.30 -0.55 8.25 8.02 2avgA12 ILE 4 HA -0.00 0.20 0.87 -0.75 4.18 4.50 2avgA12 ILE 4 HB 0.02 -0.05 0.17 -0.04 1.89 1.98 2avgA12 ILE 4 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 2avgA12 ILE 4 HG13 0.00 -0.08 0.04 -0.04 1.21 1.13 2avgA12 ILE 4 HG23 -0.01 -0.03 -0.28 -0.04 0.93 0.57 2avgA12 ILE 4 HD13 0.01 0.06 -0.44 -0.04 0.88 0.47 2avgA12 GLY 5 H 0.02 -0.00 0.20 -0.55 8.43 8.10 2avgA12 GLY 5 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2avgA12 GLY 5 HA3 0.01 0.26 0.78 -0.51 4.01 4.55 2avgA12 LEU 6 H 0.03 0.01 0.09 -0.55 8.37 7.96 2avgA12 LEU 6 HA -0.02 0.12 0.17 -0.75 4.35 3.86 2avgA12 LEU 6 HB2 0.03 -0.08 0.06 -0.04 1.64 1.60 2avgA12 LEU 6 HB3 0.07 0.04 -0.09 -0.04 1.64 1.62 2avgA12 LEU 6 HG -0.02 0.00 -0.17 -0.04 1.64 1.42 2avgA12 LEU 6 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2avgA12 LEU 6 HD23 0.03 -0.04 -0.27 -0.04 0.89 0.57 2avgA12 PHE 7 H 0.14 0.02 -0.27 -0.55 8.34 7.68 2avgA12 PHE 7 HA -0.07 0.21 0.72 -0.75 4.62 4.72 2avgA12 PHE 7 HB2 -0.08 -0.07 0.01 -0.04 3.15 2.97 2avgA12 PHE 7 HB3 -0.07 0.04 0.05 -0.04 3.06 3.04 2avgA12 PHE 7 HD2 -0.13 -0.04 -0.29 -0.04 7.28 6.78 2avgA12 PHE 7 HE2 -0.22 -0.02 -0.16 -0.04 7.38 6.94 2avgA12 PHE 7 HZ -0.24 0.01 -0.05 -0.04 7.32 7.00 2avgA12 VAL 8 H -0.11 0.45 0.19 -0.55 8.24 8.21 2avgA12 VAL 8 HA 0.01 0.09 0.48 -0.75 4.13 3.95 2avgA12 VAL 8 HB -0.05 -0.10 -0.18 -0.04 2.12 1.75 2avgA12 VAL 8 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2avgA12 VAL 8 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.77 2avgA12 MET 9 H -0.12 0.51 0.18 -0.55 8.47 8.49 2avgA12 MET 9 HA 0.02 0.18 0.76 -0.75 4.52 4.74 2avgA12 MET 9 HB2 -0.02 -0.21 0.06 -0.04 2.15 1.94 2avgA12 MET 9 HB3 -0.01 0.14 -0.07 -0.04 2.03 2.04 2avgA12 MET 9 HG2 -0.01 -0.02 -0.41 -0.04 2.63 2.15 2avgA12 MET 9 HG3 -0.00 -0.04 -0.10 -0.04 2.56 2.38 2avgA12 MET 9 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 2avgA12 ARG 10 H 0.07 0.18 0.08 -0.55 8.46 8.23 2avgA12 ARG 10 HA 0.15 0.15 0.85 -0.75 4.34 4.74 2avgA12 ARG 10 HB2 0.03 -0.01 0.04 -0.04 1.90 1.92 2avgA12 ARG 10 HB3 0.12 0.04 0.03 -0.04 1.80 1.94 2avgA12 ARG 10 HG2 0.57 -0.01 -0.18 -0.04 1.67 2.01 2avgA12 ARG 10 HG3 0.12 0.00 -0.00 -0.04 1.67 1.74 2avgA12 ARG 10 HD2 -0.25 0.01 -0.02 -0.04 3.22 2.92 2avgA12 ARG 10 HD3 -0.14 0.00 -0.03 -0.04 3.22 3.01 2avgA12 PRO 11 HA -0.07 0.09 0.59 -0.51 4.44 4.54 2avgA12 PRO 11 HB2 -0.29 0.05 -0.10 -0.04 2.28 1.90 2avgA12 PRO 11 HB3 0.03 -0.04 -0.44 -0.04 2.02 1.53 2avgA12 PRO 11 HG2 -2.56 0.04 -0.07 -0.04 2.03 -0.59 2avgA12 PRO 11 HG3 -0.39 -0.00 -0.09 -0.04 2.03 1.51 2avgA12 PRO 11 HD2 -0.38 0.04 0.18 -0.04 3.68 3.49 2avgA12 PRO 11 HD3 -0.30 0.19 0.25 -0.04 3.65 3.75 2avgA12 GLN 12 H 0.08 0.07 0.22 -0.55 8.47 8.30 2avgA12 GLN 12 HA 0.11 0.22 0.75 -0.75 4.36 4.69 2avgA12 GLN 12 HB2 0.07 0.03 0.12 -0.04 2.15 2.33 2avgA12 GLN 12 HB3 0.09 -0.13 0.14 -0.04 2.02 2.08 2avgA12 GLN 12 HG2 0.01 0.12 -0.14 -0.04 2.40 2.35 2avgA12 GLN 12 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 2avgA12 GLN 12 HE21 0.04 0.01 0.02 -0.04 6.97 7.00 2avgA12 GLN 12 HE22 0.04 -0.03 0.02 -0.04 7.69 7.68 2avgA12 ASP 13 H 0.18 0.07 0.15 -0.55 8.40 8.25 2avgA12 ASP 13 HA 0.31 0.13 0.37 -0.75 4.63 4.69 2avgA12 ASP 13 HB2 0.13 0.00 0.17 -0.04 2.71 2.97 2avgA12 ASP 13 HB3 0.15 0.11 0.29 -0.04 2.70 3.22 2avgA12 GLY 14 H 0.14 0.09 0.15 -0.55 8.43 8.26 2avgA12 GLY 14 HA2 0.06 -0.03 0.45 -0.51 4.01 3.97 2avgA12 GLY 14 HA3 0.03 0.17 0.58 -0.51 4.01 4.28 2avgA12 GLU 15 H 0.07 0.22 0.17 -0.55 8.60 8.52 2avgA12 GLU 15 HA 0.06 0.09 1.10 -0.75 4.29 4.79 2avgA12 GLU 15 HB2 0.17 0.01 0.21 -0.04 2.09 2.44 2avgA12 GLU 15 HB3 0.44 0.10 0.10 -0.04 1.99 2.60 2avgA12 GLU 15 HG2 0.16 0.06 0.01 -0.04 2.34 2.53 2avgA12 GLU 15 HG3 0.10 -0.08 -0.19 -0.04 2.34 2.14 2avgA12 VAL 16 H 0.06 0.60 0.22 -0.55 8.24 8.57 2avgA12 VAL 16 HA 0.10 0.20 0.98 -0.75 4.13 4.67 2avgA12 VAL 16 HB 0.04 -0.04 0.16 -0.04 2.12 2.24 2avgA12 VAL 16 HG13 0.00 0.03 -0.26 -0.04 0.97 0.70 2avgA12 VAL 16 HG23 0.06 0.01 -0.33 -0.04 0.95 0.64 2avgA12 THR 17 H 0.08 0.13 0.22 -0.55 8.28 8.16 2avgA12 THR 17 HA 0.15 0.24 0.94 -0.75 4.39 4.97 2avgA12 THR 17 HB 0.05 -0.04 -0.08 -0.04 4.32 4.21 2avgA12 THR 17 HG23 0.06 0.02 0.13 -0.04 1.22 1.39 2avgA12 VAL 18 H 0.07 0.64 0.13 -0.55 8.24 8.53 2avgA12 VAL 18 HA 0.05 0.15 0.57 -0.75 4.13 4.15 2avgA12 VAL 18 HB 0.03 0.04 0.23 -0.04 2.12 2.38 2avgA12 VAL 18 HG13 0.01 0.04 -0.04 -0.04 0.97 0.95 2avgA12 VAL 18 HG23 0.04 0.02 -0.23 -0.04 0.95 0.74 2avgA12 GLY 19 H 0.05 0.12 0.31 -0.55 8.43 8.36 2avgA12 GLY 19 HA2 0.03 -0.00 0.27 -0.51 4.01 3.79 2avgA12 GLY 19 HA3 0.02 0.24 0.81 -0.51 4.01 4.58 2avgA12 GLY 20 H 0.04 0.35 0.09 -0.55 8.43 8.36 2avgA12 GLY 20 HA2 0.02 0.25 0.87 -0.51 4.01 4.64 2avgA12 GLY 20 HA3 0.02 -0.05 0.51 -0.51 4.01 3.98 2avgA12 SER 21 H 0.00 0.28 0.28 -0.55 8.46 8.48 2avgA12 SER 21 HA 0.00 -0.06 0.82 -0.75 4.49 4.50 2avgA12 SER 21 HB2 -0.05 0.10 -0.02 -0.04 3.95 3.93 2avgA12 SER 21 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.95 2avgA12 ILE 22 H -0.09 0.77 0.33 -0.55 8.25 8.70 2avgA12 ILE 22 HA -0.24 0.09 0.49 -0.75 4.18 3.77 2avgA12 ILE 22 HB -0.11 -0.02 -0.13 -0.04 1.89 1.59 2avgA12 ILE 22 HG12 -0.31 -0.02 -0.14 -0.04 1.49 0.97 2avgA12 ILE 22 HG13 -1.51 0.02 -0.16 -0.04 1.21 -0.48 2avgA12 ILE 22 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.70 2avgA12 ILE 22 HD13 -0.21 0.05 0.06 -0.04 0.88 0.73 2avgA12 THR 23 H -0.58 0.26 0.11 -0.55 8.28 7.52 2avgA12 THR 23 HA -0.44 0.15 0.84 -0.75 4.39 4.19 2avgA12 THR 23 HB -0.23 -0.03 0.05 -0.04 4.32 4.07 2avgA12 THR 23 HG23 -0.31 0.04 -0.03 -0.04 1.22 0.89 2avgA12 PHE 24 H -0.13 0.35 0.23 -0.55 8.34 8.24 2avgA12 PHE 24 HA -0.04 0.16 0.77 -0.75 4.62 4.75 2avgA12 PHE 24 HB2 0.16 -0.04 -0.09 -0.04 3.15 3.15 2avgA12 PHE 24 HB3 0.04 0.06 0.14 -0.04 3.06 3.26 2avgA12 PHE 24 HD2 -0.03 0.35 0.03 -0.04 7.28 7.59 2avgA12 PHE 24 HE2 -0.28 -0.00 -0.24 -0.04 7.38 6.81 2avgA12 PHE 24 HZ -0.65 -0.09 -0.18 -0.04 7.32 6.36 2avgA12 SER 25 H 0.12 0.21 0.16 -0.55 8.46 8.40 2avgA12 SER 25 HA 0.16 0.18 1.05 -0.75 4.49 5.12 2avgA12 SER 25 HB2 0.04 0.01 -0.06 -0.04 3.95 3.90 2avgA12 SER 25 HB3 0.05 0.01 -0.11 -0.04 3.93 3.84 2avgA12 ALA 26 H 0.37 0.91 0.27 -0.55 8.40 9.40 2avgA12 ALA 26 HA -0.04 0.27 0.89 -0.75 4.34 4.71 2avgA12 ALA 26 HB3 0.10 -0.02 0.07 -0.04 1.41 1.52 2avgA12 ARG 27 H -0.08 0.41 0.23 -0.55 8.46 8.47 2avgA12 ARG 27 HA 0.07 0.21 0.94 -0.75 4.34 4.81 2avgA12 ARG 27 HB2 -0.03 -0.08 0.03 -0.04 1.90 1.77 2avgA12 ARG 27 HB3 -0.01 0.02 -0.14 -0.04 1.80 1.63 2avgA12 ARG 27 HG2 0.03 -0.03 -0.25 -0.04 1.67 1.38 2avgA12 ARG 27 HG3 0.01 0.02 -0.24 -0.04 1.67 1.42 2avgA12 ARG 27 HD2 0.01 0.01 -0.15 -0.04 3.22 3.04 2avgA12 ARG 27 HD3 -0.00 0.04 -0.17 -0.04 3.22 3.05 2avgA12 VAL 28 H 0.06 0.63 0.30 -0.55 8.24 8.69 2avgA12 VAL 28 HA -0.13 0.37 1.18 -0.75 4.13 4.79 2avgA12 VAL 28 HB 0.18 -0.02 0.08 -0.04 2.12 2.32 2avgA12 VAL 28 HG13 -0.06 0.03 -0.10 -0.04 0.97 0.79 2avgA12 VAL 28 HG23 -0.06 0.02 -0.23 -0.04 0.95 0.64 2avgA12 ALA 29 H -0.09 0.43 0.24 -0.55 8.40 8.43 2avgA12 ALA 29 HA -0.15 0.30 0.68 -0.75 4.34 4.42 2avgA12 ALA 29 HB3 -0.06 0.00 -0.08 -0.04 1.41 1.23 2avgA12 GLY 30 H -0.40 0.52 0.18 -0.55 8.43 8.19 2avgA12 GLY 30 HA2 -0.81 0.03 0.49 -0.51 4.01 3.21 2avgA12 GLY 30 HA3 -0.43 -0.06 0.19 -0.51 4.01 3.20 2avgA12 ALA 31 H -0.11 0.11 -0.11 -0.55 8.40 7.74 2avgA12 ALA 31 HA -0.03 0.04 0.21 -0.75 4.34 3.81 2avgA12 ALA 31 HB3 -0.03 0.03 -0.33 -0.04 1.41 1.03 2avgA12 SER 32 H -0.00 0.15 0.10 -0.55 8.46 8.16 2avgA12 SER 32 HA 0.02 0.18 0.83 -0.75 4.49 4.77 2avgA12 SER 32 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 2avgA12 SER 32 HB3 0.01 0.02 0.09 -0.04 3.93 4.02 2avgA12 LEU 33 H 0.03 0.33 0.06 -0.55 8.37 8.24 2avgA12 LEU 33 HA 0.02 0.08 0.82 -0.75 4.35 4.52 2avgA12 LEU 33 HB2 0.04 -0.20 0.03 -0.04 1.64 1.47 2avgA12 LEU 33 HB3 0.02 0.02 -0.50 -0.04 1.64 1.14 2avgA12 LEU 33 HG 0.06 0.12 -0.72 -0.04 1.64 1.05 2avgA12 LEU 33 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 2avgA12 LEU 33 HD23 0.06 0.02 -0.19 -0.04 0.89 0.74 2avgA12 LEU 34 H 0.03 0.01 0.15 -0.55 8.37 8.01 2avgA12 LEU 34 HA 0.03 0.13 0.61 -0.75 4.35 4.36 2avgA12 LEU 34 HB2 0.02 -0.00 0.15 -0.04 1.64 1.76 2avgA12 LEU 34 HB3 0.03 -0.13 0.25 -0.04 1.64 1.74 2avgA12 LEU 34 HG 0.02 0.05 -0.14 -0.04 1.64 1.53 2avgA12 LEU 34 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2avgA12 LEU 34 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 2avgA12 LYS 35 H 0.04 0.00 0.15 -0.55 8.42 8.05 2avgA12 LYS 35 HA 0.04 0.27 0.90 -0.75 4.32 4.77 2avgA12 LYS 35 HB2 0.04 0.11 0.08 -0.04 1.87 2.06 2avgA12 LYS 35 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 2avgA12 LYS 35 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 2avgA12 LYS 35 HG3 0.03 -0.14 0.09 -0.04 1.46 1.40 2avgA12 LYS 35 HD2 0.05 -0.27 0.05 -0.04 1.69 1.48 2avgA12 LYS 35 HD3 0.05 0.39 -0.17 -0.04 1.68 1.91 2avgA12 LYS 35 HE2 0.05 0.07 0.01 -0.04 2.99 3.08 2avgA12 LYS 35 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 2avgA12 PRO 36 HA 0.15 0.12 0.36 -0.51 4.44 4.56 2avgA12 PRO 36 HB2 0.10 0.02 -0.06 -0.04 2.28 2.30 2avgA12 PRO 36 HB3 0.18 0.04 0.08 -0.04 2.02 2.28 2avgA12 PRO 36 HG2 0.04 0.01 0.06 -0.04 2.03 2.09 2avgA12 PRO 36 HG3 0.08 0.06 0.06 -0.04 2.03 2.18 2avgA12 PRO 36 HD2 0.05 0.07 0.18 -0.04 3.68 3.93 2avgA12 PRO 36 HD3 0.05 0.19 0.16 -0.04 3.65 4.01 2avgA12 PRO 37 HA 0.07 0.00 0.29 -0.51 4.44 4.30 2avgA12 PRO 37 HB2 0.12 -0.03 -0.16 -0.04 2.28 2.16 2avgA12 PRO 37 HB3 0.04 -0.04 -0.07 -0.04 2.02 1.91 2avgA12 PRO 37 HG2 0.09 0.00 -0.08 -0.04 2.03 2.01 2avgA12 PRO 37 HG3 0.01 0.19 0.03 -0.04 2.03 2.21 2avgA12 PRO 37 HD2 0.47 0.05 0.14 -0.04 3.68 4.30 2avgA12 PRO 37 HD3 0.18 0.20 0.21 -0.04 3.65 4.21 2avgA12 VAL 38 H 0.05 0.45 0.17 -0.55 8.24 8.36 2avgA12 VAL 38 HA 0.04 0.13 0.90 -0.75 4.13 4.46 2avgA12 VAL 38 HB 0.03 -0.04 0.30 -0.04 2.12 2.37 2avgA12 VAL 38 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 2avgA12 VAL 38 HG23 0.05 0.05 0.10 -0.04 0.95 1.11 2avgA12 VAL 39 H -0.05 0.33 0.06 -0.55 8.24 8.03 2avgA12 VAL 39 HA -0.17 0.23 1.01 -0.75 4.13 4.45 2avgA12 VAL 39 HB -0.62 -0.00 0.04 -0.04 2.12 1.49 2avgA12 VAL 39 HG13 -0.53 -0.01 -0.27 -0.04 0.97 0.12 2avgA12 VAL 39 HG23 -0.08 0.04 -0.22 -0.04 0.95 0.64 2avgA12 LYS 40 H -0.13 0.72 0.24 -0.55 8.42 8.70 2avgA12 LYS 40 HA 0.05 0.08 1.09 -0.75 4.32 4.78 2avgA12 LYS 40 HB2 0.07 0.06 0.05 -0.04 1.87 2.01 2avgA12 LYS 40 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 2avgA12 LYS 40 HG2 0.02 -0.04 0.04 -0.04 1.46 1.45 2avgA12 LYS 40 HG3 -0.04 0.33 0.30 -0.04 1.46 2.01 2avgA12 LYS 40 HD2 -0.02 -0.03 0.08 -0.04 1.69 1.68 2avgA12 LYS 40 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2avgA12 LYS 40 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 2avgA12 LYS 40 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.96 2avgA12 TRP 41 H 0.30 0.14 0.17 -0.55 7.97 8.04 2avgA12 TRP 41 HA 0.05 0.20 0.86 -0.75 4.62 4.99 2avgA12 TRP 41 HB2 -0.02 -0.08 0.07 -0.04 3.23 3.16 2avgA12 TRP 41 HB3 0.01 -0.00 -0.10 -0.04 3.23 3.10 2avgA12 TRP 41 HD1 -0.20 0.09 -0.08 -0.04 7.22 6.99 2avgA12 TRP 41 HE1 -0.43 0.04 -0.09 -0.04 10.20 9.69 2avgA12 TRP 41 HE3 0.17 0.03 -0.13 -0.04 7.59 7.61 2avgA12 TRP 41 HZ2 0.14 0.13 0.05 -0.04 7.44 7.71 2avgA12 TRP 41 HZ3 0.45 0.01 -0.15 -0.04 7.13 7.40 2avgA12 TRP 41 HH2 0.03 -0.04 -0.15 -0.04 7.19 6.99 2avgA12 PHE 42 H 0.32 0.28 0.14 -0.55 8.34 8.53 2avgA12 PHE 42 HA -0.00 -0.01 0.80 -0.75 4.62 4.66 2avgA12 PHE 42 HB2 -0.01 0.04 -0.01 -0.04 3.15 3.12 2avgA12 PHE 42 HB3 -0.07 -0.18 0.22 -0.04 3.06 2.99 2avgA12 PHE 42 HD2 -0.07 0.05 0.03 -0.04 7.28 7.25 2avgA12 PHE 42 HE2 -0.00 -0.03 -0.07 -0.04 7.38 7.24 2avgA12 PHE 42 HZ 0.06 0.00 -0.07 -0.04 7.32 7.28 2avgA12 LYS 43 H -0.82 0.68 0.13 -0.55 8.42 7.85 2avgA12 LYS 43 HA -0.67 0.11 0.69 -0.75 4.32 3.70 2avgA12 LYS 43 HB2 -0.33 -0.07 -0.36 -0.04 1.87 1.07 2avgA12 LYS 43 HB3 -0.59 0.03 -0.45 -0.04 1.79 0.74 2avgA12 LYS 43 HG2 -0.93 -0.03 -0.00 -0.04 1.46 0.46 2avgA12 LYS 43 HG3 -0.61 -0.02 -0.01 -0.04 1.46 0.78 2avgA12 LYS 43 HD2 -0.33 -0.01 -0.06 -0.04 1.69 1.25 2avgA12 LYS 43 HD3 -0.60 0.04 -0.05 -0.04 1.68 1.03 2avgA12 LYS 43 HE2 -2.34 -0.05 -0.04 -0.04 2.99 0.52 2avgA12 LYS 43 HE3 -0.53 -0.02 -0.07 -0.04 2.99 2.33 2avgA12 GLY 44 H -1.95 0.04 -0.01 -0.55 8.43 5.97 2avgA12 GLY 44 HA2 -0.46 -0.54 0.31 -0.51 4.01 2.82 2avgA12 GLY 44 HA3 -0.43 0.18 0.35 -0.51 4.01 3.60 2avgA12 LYS 45 H -0.00 0.83 0.02 -0.55 8.42 8.72 2avgA12 LYS 45 HA 0.14 0.06 0.32 -0.75 4.32 4.09 2avgA12 LYS 45 HB2 0.39 0.02 -0.03 -0.04 1.87 2.21 2avgA12 LYS 45 HB3 0.49 -0.02 -0.05 -0.04 1.79 2.16 2avgA12 LYS 45 HG2 0.14 -0.01 0.01 -0.04 1.46 1.56 2avgA12 LYS 45 HG3 0.14 0.16 -0.25 -0.04 1.46 1.47 2avgA12 LYS 45 HD2 0.11 -0.04 -0.08 -0.04 1.69 1.64 2avgA12 LYS 45 HD3 0.20 -0.03 -0.37 -0.04 1.68 1.43 2avgA12 LYS 45 HE2 0.11 -0.05 -0.02 -0.04 2.99 2.99 2avgA12 LYS 45 HE3 0.30 0.03 -0.06 -0.04 2.99 3.21 2avgA12 TRP 46 H -0.32 -0.24 -0.66 -0.55 7.97 6.21 2avgA12 TRP 46 HA 0.23 0.16 0.64 -0.75 4.62 4.90 2avgA12 TRP 46 HB2 0.05 -0.05 0.05 -0.04 3.23 3.24 2avgA12 TRP 46 HB3 0.06 0.11 -0.05 -0.04 3.23 3.32 2avgA12 TRP 46 HD1 0.02 -0.05 -0.36 -0.04 7.22 6.79 2avgA12 TRP 46 HE1 -0.02 0.20 -0.01 -0.04 10.20 10.32 2avgA12 TRP 46 HE3 0.01 0.02 -0.15 -0.04 7.59 7.42 2avgA12 TRP 46 HZ2 -0.09 -0.03 -0.07 -0.04 7.44 7.22 2avgA12 TRP 46 HZ3 -0.00 -0.01 -0.06 -0.04 7.13 7.01 2avgA12 TRP 46 HH2 -0.03 -0.01 -0.05 -0.04 7.19 7.06 2avgA12 VAL 47 H -0.67 0.09 -0.13 -0.55 8.24 6.98 2avgA12 VAL 47 HA -0.53 0.13 0.21 -0.75 4.13 3.19 2avgA12 VAL 47 HB -0.54 0.00 0.10 -0.04 2.12 1.64 2avgA12 VAL 47 HG13 -1.60 0.00 -0.09 -0.04 0.97 -0.75 2avgA12 VAL 47 HG23 -0.63 -0.06 -0.27 -0.04 0.95 -0.05 2avgA12 ASP 48 H -0.38 0.12 0.18 -0.55 8.40 7.77 2avgA12 ASP 48 HA -0.35 0.23 0.77 -0.75 4.63 4.52 2avgA12 ASP 48 HB2 -0.09 -0.29 0.08 -0.04 2.71 2.37 2avgA12 ASP 48 HB3 -0.08 0.18 0.12 -0.04 2.70 2.87 2avgA12 LEU 49 H -0.08 0.33 0.11 -0.55 8.37 8.19 2avgA12 LEU 49 HA -0.15 0.21 0.66 -0.75 4.35 4.31 2avgA12 LEU 49 HB2 0.01 0.07 0.03 -0.04 1.64 1.71 2avgA12 LEU 49 HB3 -0.14 0.04 -0.02 -0.04 1.64 1.48 2avgA12 LEU 49 HG -0.14 0.03 -0.07 -0.04 1.64 1.41 2avgA12 LEU 49 HD13 0.14 -0.01 -0.47 -0.04 0.93 0.55 2avgA12 LEU 49 HD23 -0.33 0.01 -0.14 -0.04 0.89 0.39 2avgA12 SER 50 H -0.02 0.12 0.18 -0.55 8.46 8.18 2avgA12 SER 50 HA -0.00 0.13 0.08 -0.75 4.49 3.94 2avgA12 SER 50 HB2 0.04 0.02 0.20 -0.04 3.95 4.16 2avgA12 SER 50 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2avgA12 SER 51 H -0.05 -0.16 -0.66 -0.55 8.46 7.05 2avgA12 SER 51 HA -0.01 0.32 0.98 -0.75 4.49 5.02 2avgA12 SER 51 HB2 -0.02 -0.09 -0.02 -0.04 3.95 3.78 2avgA12 SER 51 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2avgA12 LYS 52 H -0.07 0.05 -0.25 -0.55 8.42 7.59 2avgA12 LYS 52 HA 0.00 0.07 0.28 -0.75 4.32 3.92 2avgA12 LYS 52 HB2 -0.12 0.03 0.02 -0.04 1.87 1.76 2avgA12 LYS 52 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 2avgA12 LYS 52 HG2 0.00 0.05 -0.13 -0.04 1.46 1.35 2avgA12 LYS 52 HG3 -0.08 -0.23 -0.15 -0.04 1.46 0.96 2avgA12 LYS 52 HD2 -0.22 0.58 0.11 -0.04 1.69 2.13 2avgA12 LYS 52 HD3 -0.06 -0.03 0.01 -0.04 1.68 1.55 2avgA12 LYS 52 HE2 -0.34 -0.06 0.01 -0.04 2.99 2.56 2avgA12 LYS 52 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 2avgA12 VAL 53 H -0.11 0.58 0.03 -0.55 8.24 8.20 2avgA12 VAL 53 HA -0.18 0.30 0.59 -0.75 4.13 4.09 2avgA12 VAL 53 HB -0.07 0.10 -0.00 -0.04 2.12 2.10 2avgA12 VAL 53 HG13 -0.05 -0.04 0.02 -0.04 0.97 0.86 2avgA12 VAL 53 HG23 -0.14 -0.03 -0.03 -0.04 0.95 0.70 2avgA12 GLY 54 H -0.24 0.61 0.44 -0.55 8.43 8.70 2avgA12 GLY 54 HA2 -0.06 0.09 0.43 -0.51 4.01 3.96 2avgA12 GLY 54 HA3 -0.08 -0.02 0.40 -0.51 4.01 3.79 2avgA12 GLN 55 H -0.10 0.13 0.17 -0.55 8.47 8.12 2avgA12 GLN 55 HA -0.04 0.16 0.45 -0.75 4.36 4.18 2avgA12 GLN 55 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2avgA12 GLN 55 HB3 0.06 -0.07 0.18 -0.04 2.02 2.16 2avgA12 GLN 55 HG2 0.04 0.05 -0.24 -0.04 2.40 2.20 2avgA12 GLN 55 HG3 0.02 0.01 0.01 -0.04 2.39 2.38 2avgA12 GLN 55 HE21 0.03 0.01 -0.02 -0.04 6.97 6.94 2avgA12 GLN 55 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.67 2avgA12 HIS 56 H -0.19 0.03 0.15 -0.55 8.41 7.86 2avgA12 HIS 56 HA 0.00 0.15 0.65 -0.75 4.63 4.68 2avgA12 HIS 56 HB2 0.05 0.43 0.19 -0.04 3.26 3.89 2avgA12 HIS 56 HB3 0.04 -0.06 0.13 -0.04 3.20 3.26 2avgA12 HIS 56 HD2 0.04 -0.03 0.13 -0.04 6.97 7.06 2avgA12 HIS 56 HE1 -0.02 -0.07 -0.02 -0.04 7.75 7.60 2avgA12 LEU 57 H -0.83 0.04 -0.03 -0.55 8.37 7.01 2avgA12 LEU 57 HA -0.10 0.34 0.96 -0.75 4.35 4.79 2avgA12 LEU 57 HB2 -0.08 0.01 -0.08 -0.04 1.64 1.44 2avgA12 LEU 57 HB3 -0.47 0.07 -0.02 -0.04 1.64 1.18 2avgA12 LEU 57 HG -0.11 -0.02 -0.13 -0.04 1.64 1.34 2avgA12 LEU 57 HD13 -0.18 -0.02 -0.17 -0.04 0.93 0.52 2avgA12 LEU 57 HD23 -0.17 -0.03 -0.55 -0.04 0.89 0.10 2avgA12 GLN 58 H -0.14 0.84 0.13 -0.55 8.47 8.75 2avgA12 GLN 58 HA -0.16 0.12 0.85 -0.75 4.36 4.41 2avgA12 GLN 58 HB2 -0.59 -0.08 0.20 -0.04 2.15 1.64 2avgA12 GLN 58 HB3 -0.45 0.00 -0.02 -0.04 2.02 1.52 2avgA12 GLN 58 HG2 -0.13 -0.05 0.02 -0.04 2.40 2.20 2avgA12 GLN 58 HG3 -0.14 0.37 -0.15 -0.04 2.39 2.43 2avgA12 GLN 58 HE21 -0.09 -0.04 0.01 -0.04 6.97 6.81 2avgA12 GLN 58 HE22 -0.30 -0.07 0.02 -0.04 7.69 7.31 2avgA12 LEU 59 H -0.14 0.22 -0.09 -0.55 8.37 7.81 2avgA12 LEU 59 HA -0.28 0.17 0.80 -0.75 4.35 4.28 2avgA12 LEU 59 HB2 -0.30 -0.08 -0.04 -0.04 1.64 1.18 2avgA12 LEU 59 HB3 -0.17 0.04 0.12 -0.04 1.64 1.59 2avgA12 LEU 59 HG -1.30 -0.03 -0.11 -0.04 1.64 0.15 2avgA12 LEU 59 HD13 -0.29 -0.02 -0.06 -0.04 0.93 0.52 2avgA12 LEU 59 HD23 -0.31 0.03 -0.25 -0.04 0.89 0.32 2avgA12 HIS 60 H -0.01 0.89 0.11 -0.55 8.41 8.85 2avgA12 HIS 60 HA -0.03 0.14 0.66 -0.75 4.63 4.64 2avgA12 HIS 60 HB2 0.08 0.10 0.10 -0.04 3.26 3.50 2avgA12 HIS 60 HB3 -0.02 -0.02 -0.02 -0.04 3.20 3.10 2avgA12 HIS 60 HD2 -0.08 0.02 -0.24 -0.04 6.97 6.63 2avgA12 HIS 60 HE1 -0.35 -0.01 -0.02 -0.04 7.75 7.33 2avgA12 ASP 61 H 0.00 0.23 0.14 -0.55 8.40 8.23 2avgA12 ASP 61 HA -0.34 0.18 0.87 -0.75 4.63 4.59 2avgA12 ASP 61 HB2 -0.53 0.04 -0.05 -0.04 2.71 2.14 2avgA12 ASP 61 HB3 -0.12 0.05 -0.11 -0.04 2.70 2.48 2avgA12 SER 62 H -0.18 0.84 0.19 -0.55 8.46 8.77 2avgA12 SER 62 HA -0.04 0.19 0.92 -0.75 4.49 4.80 2avgA12 SER 62 HB2 -0.00 -0.19 0.07 -0.04 3.95 3.79 2avgA12 SER 62 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2avgA12 TYR 63 H 0.04 0.21 0.05 -0.55 8.29 8.04 2avgA12 TYR 63 HA 0.05 0.24 1.05 -0.75 4.56 5.15 2avgA12 TYR 63 HB2 -0.30 0.10 -0.15 -0.04 3.06 2.67 2avgA12 TYR 63 HB3 -0.13 0.01 0.03 -0.04 2.98 2.85 2avgA12 TYR 63 HD2 -0.11 0.04 -0.02 -0.04 7.15 7.03 2avgA12 TYR 63 HE2 0.06 0.03 -0.03 -0.04 6.85 6.87 2avgA12 ASP 64 H 0.02 0.70 0.20 -0.55 8.40 8.77 2avgA12 ASP 64 HA -0.29 0.17 1.06 -0.75 4.63 4.82 2avgA12 ASP 64 HB2 -0.08 -0.11 0.07 -0.04 2.71 2.55 2avgA12 ASP 64 HB3 -0.08 0.09 0.07 -0.04 2.70 2.74 2avgA12 ARG 65 H -0.48 0.31 0.08 -0.55 8.46 7.81 2avgA12 ARG 65 HA -0.04 0.13 0.52 -0.75 4.34 4.20 2avgA12 ARG 65 HB2 -0.44 0.04 0.09 -0.04 1.90 1.55 2avgA12 ARG 65 HB3 -0.07 0.07 -0.03 -0.04 1.80 1.73 2avgA12 ARG 65 HG2 0.35 0.00 -0.03 -0.04 1.67 1.95 2avgA12 ARG 65 HG3 0.20 0.06 -0.01 -0.04 1.67 1.89 2avgA12 ARG 65 HD2 0.03 -0.08 0.19 -0.04 3.22 3.32 2avgA12 ARG 65 HD3 0.13 0.06 0.00 -0.04 3.22 3.38 2avgA12 ALA 66 H -0.13 0.07 -0.00 -0.55 8.40 7.79 2avgA12 ALA 66 HA -0.04 0.15 0.44 -0.75 4.34 4.14 2avgA12 ALA 66 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 2avgA12 SER 67 H -0.07 -0.07 -0.77 -0.55 8.46 7.00 2avgA12 SER 67 HA -0.03 0.24 0.80 -0.75 4.49 4.75 2avgA12 SER 67 HB2 -0.04 -0.00 -0.01 -0.04 3.95 3.86 2avgA12 SER 67 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 2avgA12 LYS 68 H -0.05 -0.14 -0.21 -0.55 8.42 7.47 2avgA12 LYS 68 HA -0.03 0.01 0.38 -0.75 4.32 3.92 2avgA12 LYS 68 HB2 -0.03 0.09 -0.23 -0.04 1.87 1.66 2avgA12 LYS 68 HB3 -0.04 0.29 0.06 -0.04 1.79 2.06 2avgA12 LYS 68 HG2 -0.04 0.08 0.06 -0.04 1.46 1.51 2avgA12 LYS 68 HG3 -0.09 -0.46 0.28 -0.04 1.46 1.16 2avgA12 LYS 68 HD2 -0.01 0.08 -0.04 -0.04 1.69 1.67 2avgA12 LYS 68 HD3 -0.02 0.00 -0.12 -0.04 1.68 1.50 2avgA12 LYS 68 HE2 -0.06 -0.33 -0.17 -0.04 2.99 2.39 2avgA12 LYS 68 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2avgA12 VAL 69 H -0.03 0.59 0.03 -0.55 8.24 8.28 2avgA12 VAL 69 HA -0.13 0.23 0.92 -0.75 4.13 4.40 2avgA12 VAL 69 HB -0.00 -0.11 -0.11 -0.04 2.12 1.86 2avgA12 VAL 69 HG13 -0.01 -0.00 -0.32 -0.04 0.97 0.60 2avgA12 VAL 69 HG23 -0.03 0.03 -0.35 -0.04 0.95 0.55 2avgA12 TYR 70 H -0.11 0.99 0.31 -0.55 8.29 8.93 2avgA12 TYR 70 HA -0.04 0.26 0.99 -0.75 4.56 5.02 2avgA12 TYR 70 HB2 0.10 -0.03 0.21 -0.04 3.06 3.30 2avgA12 TYR 70 HB3 -0.29 0.07 0.09 -0.04 2.98 2.81 2avgA12 TYR 70 HD2 0.19 0.04 -0.20 -0.04 7.15 7.14 2avgA12 TYR 70 HE2 0.23 -0.02 -0.07 -0.04 6.85 6.95 2avgA12 LEU 71 H 0.01 0.29 -0.04 -0.55 8.37 8.09 2avgA12 LEU 71 HA 0.11 0.26 0.93 -0.75 4.35 4.90 2avgA12 LEU 71 HB2 0.04 -0.00 -0.12 -0.04 1.64 1.52 2avgA12 LEU 71 HB3 0.02 -0.08 0.06 -0.04 1.64 1.61 2avgA12 LEU 71 HG 0.09 -0.04 -0.69 -0.04 1.64 0.96 2avgA12 LEU 71 HD13 0.10 0.06 -0.43 -0.04 0.93 0.61 2avgA12 LEU 71 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.73 2avgA12 PHE 72 H 0.42 0.73 0.32 -0.55 8.34 9.27 2avgA12 PHE 72 HA 0.15 0.37 1.11 -0.75 4.62 5.50 2avgA12 PHE 72 HB2 0.68 0.01 0.25 -0.04 3.15 4.05 2avgA12 PHE 72 HB3 0.41 -0.02 0.01 -0.04 3.06 3.41 2avgA12 PHE 72 HD2 0.19 0.11 -0.05 -0.04 7.28 7.49 2avgA12 PHE 72 HE2 0.19 0.01 -0.04 -0.04 7.38 7.49 2avgA12 PHE 72 HZ 0.15 0.04 -0.02 -0.04 7.32 7.45 2avgA12 GLU 73 H 0.14 0.48 0.05 -0.55 8.60 8.73 2avgA12 GLU 73 HA 0.07 0.12 1.06 -0.75 4.29 4.78 2avgA12 GLU 73 HB2 0.05 0.03 -0.17 -0.04 2.09 1.95 2avgA12 GLU 73 HB3 0.01 -0.00 -0.07 -0.04 1.99 1.88 2avgA12 GLU 73 HG2 0.10 0.00 -0.24 -0.04 2.34 2.16 2avgA12 GLU 73 HG3 0.19 -0.05 -0.10 -0.04 2.34 2.34 2avgA12 LEU 74 H -0.06 0.64 0.39 -0.55 8.37 8.80 2avgA12 LEU 74 HA -0.19 0.24 0.95 -0.75 4.35 4.60 2avgA12 LEU 74 HB2 0.35 -0.17 0.19 -0.04 1.64 1.97 2avgA12 LEU 74 HB3 0.05 -0.03 -0.10 -0.04 1.64 1.52 2avgA12 LEU 74 HG -0.13 0.03 -0.04 -0.04 1.64 1.45 2avgA12 LEU 74 HD13 -0.26 -0.01 -0.13 -0.04 0.93 0.49 2avgA12 LEU 74 HD23 -1.42 -0.03 -0.22 -0.04 0.89 -0.82 2avgA12 HIS 75 H -0.06 0.86 0.30 -0.55 8.41 8.97 2avgA12 HIS 75 HA -0.13 0.17 0.92 -0.75 4.63 4.83 2avgA12 HIS 75 HB2 -0.28 -0.05 0.28 -0.04 3.26 3.17 2avgA12 HIS 75 HB3 -0.14 0.01 0.10 -0.04 3.20 3.14 2avgA12 HIS 75 HD2 -0.35 0.21 -0.25 -0.04 6.97 6.54 2avgA12 HIS 75 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2avgA12 ILE 76 H -0.10 0.49 0.05 -0.55 8.25 8.15 2avgA12 ILE 76 HA 0.02 0.54 1.39 -0.75 4.18 5.37 2avgA12 ILE 76 HB 0.10 -0.03 0.03 -0.04 1.89 1.95 2avgA12 ILE 76 HG12 -0.02 -0.00 -0.20 -0.04 1.49 1.23 2avgA12 ILE 76 HG13 0.10 -0.08 -0.32 -0.04 1.21 0.87 2avgA12 ILE 76 HG23 0.09 -0.03 -0.27 -0.04 0.93 0.68 2avgA12 ILE 76 HD13 0.20 -0.01 -0.14 -0.04 0.88 0.89 2avgA12 THR 77 H 0.05 0.92 0.31 -0.55 8.28 9.01 2avgA12 THR 77 HA 0.02 -0.13 1.09 -0.75 4.39 4.61 2avgA12 THR 77 HB 0.03 0.10 0.13 -0.04 4.32 4.55 2avgA12 THR 77 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2avgA12 ASP 78 H 0.04 0.49 0.17 -0.55 8.40 8.55 2avgA12 ASP 78 HA 0.05 -0.11 0.21 -0.75 4.63 4.04 2avgA12 ASP 78 HB2 0.05 0.09 -0.11 -0.04 2.71 2.69 2avgA12 ASP 78 HB3 0.07 0.16 0.20 -0.04 2.70 3.09 2avgA12 ALA 79 H 0.09 0.04 -0.11 -0.55 8.40 7.87 2avgA12 ALA 79 HA 0.34 0.13 0.54 -0.75 4.34 4.59 2avgA12 ALA 79 HB3 0.16 0.02 -0.12 -0.04 1.41 1.42 2avgA12 GLN 80 H 0.25 0.27 0.10 -0.55 8.47 8.54 2avgA12 GLN 80 HA -0.07 0.17 0.53 -0.75 4.36 4.23 2avgA12 GLN 80 HB2 -0.36 0.13 0.09 -0.04 2.15 1.97 2avgA12 GLN 80 HB3 -1.18 -0.01 0.09 -0.04 2.02 0.87 2avgA12 GLN 80 HG2 -0.55 0.08 -0.13 -0.04 2.40 1.77 2avgA12 GLN 80 HG3 -0.23 -0.68 -0.31 -0.04 2.39 1.12 2avgA12 GLN 80 HE21 -0.08 0.05 -0.02 -0.04 6.97 6.88 2avgA12 GLN 80 HE22 -0.10 0.00 -0.05 -0.04 7.69 7.50 2avgA12 PRO 81 HA 0.03 0.09 0.27 -0.51 4.44 4.31 2avgA12 PRO 81 HB2 0.01 0.06 0.07 -0.04 2.28 2.38 2avgA12 PRO 81 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 2avgA12 PRO 81 HG2 -0.03 0.05 0.00 -0.04 2.03 2.02 2avgA12 PRO 81 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 2avgA12 PRO 81 HD2 -0.07 0.09 0.20 -0.04 3.68 3.86 2avgA12 PRO 81 HD3 -0.02 0.19 0.19 -0.04 3.65 3.98 2avgA12 ALA 82 H -0.11 0.01 -0.90 -0.55 8.40 6.86 2avgA12 ALA 82 HA 0.07 0.27 0.84 -0.75 4.34 4.76 2avgA12 ALA 82 HB3 0.05 0.02 -0.00 -0.04 1.41 1.43 2avgA12 PHE 83 H 0.08 0.49 -0.14 -0.55 8.34 8.22 2avgA12 PHE 83 HA -0.11 0.13 0.70 -0.75 4.62 4.58 2avgA12 PHE 83 HB2 -0.00 0.26 0.11 -0.04 3.15 3.47 2avgA12 PHE 83 HB3 -0.03 -0.08 -0.04 -0.04 3.06 2.87 2avgA12 PHE 83 HD2 -0.20 -0.07 0.06 -0.04 7.28 7.03 2avgA12 PHE 83 HE2 -0.34 0.07 -0.00 -0.04 7.38 7.07 2avgA12 PHE 83 HZ -0.17 0.05 -0.02 -0.04 7.32 7.14 2avgA12 THR 84 H 0.14 0.09 -0.12 -0.55 8.28 7.84 2avgA12 THR 84 HA 0.09 0.22 0.56 -0.75 4.39 4.51 2avgA12 THR 84 HB 0.09 0.02 0.02 -0.04 4.32 4.42 2avgA12 THR 84 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.19 2avgA12 GLY 85 H 0.17 0.45 0.18 -0.55 8.43 8.68 2avgA12 GLY 85 HA2 -0.20 -0.10 0.33 -0.51 4.01 3.54 2avgA12 GLY 85 HA3 0.36 0.01 0.42 -0.51 4.01 4.29 2avgA12 GLY 86 H -0.20 -0.09 -0.18 -0.55 8.43 7.41 2avgA12 GLY 86 HA2 -0.01 0.13 0.28 -0.51 4.01 3.90 2avgA12 GLY 86 HA3 0.01 0.11 0.27 -0.51 4.01 3.90 2avgA12 TYR 87 H -0.04 0.30 -0.17 -0.55 8.29 7.83 2avgA12 TYR 87 HA -0.26 0.28 0.47 -0.75 4.56 4.30 2avgA12 TYR 87 HB2 -1.81 0.17 0.09 -0.04 3.06 1.47 2avgA12 TYR 87 HB3 -1.05 -0.01 -0.01 -0.04 2.98 1.87 2avgA12 TYR 87 HD2 -0.32 0.13 -0.06 -0.04 7.15 6.86 2avgA12 TYR 87 HE2 -0.10 -0.02 -0.05 -0.04 6.85 6.63 2avgA12 ARG 88 H 0.09 0.40 0.18 -0.55 8.46 8.57 2avgA12 ARG 88 HA 0.02 0.32 1.07 -0.75 4.34 5.00 2avgA12 ARG 88 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 2avgA12 ARG 88 HB3 -0.04 -0.02 -0.07 -0.04 1.80 1.63 2avgA12 ARG 88 HG2 -0.04 -0.02 -0.13 -0.04 1.67 1.45 2avgA12 ARG 88 HG3 -0.03 0.08 -0.44 -0.04 1.67 1.24 2avgA12 ARG 88 HD2 -0.13 -0.03 -0.10 -0.04 3.22 2.91 2avgA12 ARG 88 HD3 -0.39 0.05 -0.08 -0.04 3.22 2.75 2avgA12 CYS 89 H 0.39 0.54 0.19 -0.55 8.50 9.07 2avgA12 CYS 89 HA -0.40 0.18 0.98 -0.75 4.58 4.59 2avgA12 CYS 89 HB2 -0.15 0.02 0.07 -0.04 2.97 2.86 2avgA12 CYS 89 HB3 -0.17 -0.06 0.11 -0.04 2.97 2.82 2avgA12 GLU 90 H -0.27 0.54 0.18 -0.55 8.60 8.50 2avgA12 GLU 90 HA -0.14 0.18 1.14 -0.75 4.29 4.71 2avgA12 GLU 90 HB2 -0.08 -0.01 -0.26 -0.04 2.09 1.70 2avgA12 GLU 90 HB3 -0.07 0.00 0.18 -0.04 1.99 2.06 2avgA12 GLU 90 HG2 -0.11 0.02 -0.09 -0.04 2.34 2.11 2avgA12 GLU 90 HG3 -0.19 -0.01 -0.00 -0.04 2.34 2.09 2avgA12 VAL 91 H -0.12 0.41 0.25 -0.55 8.24 8.23 2avgA12 VAL 91 HA -0.11 0.30 1.14 -0.75 4.13 4.70 2avgA12 VAL 91 HB -0.19 -0.03 -0.12 -0.04 2.12 1.73 2avgA12 VAL 91 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2avgA12 VAL 91 HG23 -0.03 -0.00 -0.37 -0.04 0.95 0.50 2avgA12 SER 92 H -0.00 0.68 0.24 -0.55 8.46 8.83 2avgA12 SER 92 HA 0.17 0.18 1.02 -0.75 4.49 5.11 2avgA12 SER 92 HB2 0.20 0.00 -0.14 -0.04 3.95 3.96 2avgA12 SER 92 HB3 0.09 -0.01 0.19 -0.04 3.93 4.17 2avgA12 THR 93 H 0.10 0.57 0.25 -0.55 8.28 8.66 2avgA12 THR 93 HA 0.06 0.27 0.87 -0.75 4.39 4.83 2avgA12 THR 93 HB 0.04 -0.11 0.02 -0.04 4.32 4.24 2avgA12 THR 93 HG23 0.05 -0.01 -0.01 -0.04 1.22 1.20 2avgA12 LYS 94 H 0.04 0.24 0.15 -0.55 8.42 8.30 2avgA12 LYS 94 HA 0.03 0.05 0.41 -0.75 4.32 4.06 2avgA12 LYS 94 HB2 0.03 0.10 0.01 -0.04 1.87 1.96 2avgA12 LYS 94 HB3 0.03 -0.18 0.23 -0.04 1.79 1.82 2avgA12 LYS 94 HG2 0.02 0.22 0.14 -0.04 1.46 1.81 2avgA12 LYS 94 HG3 0.03 0.03 0.10 -0.04 1.46 1.58 2avgA12 LYS 94 HD2 0.03 0.14 -0.02 -0.04 1.69 1.80 2avgA12 LYS 94 HD3 0.04 -0.76 -0.09 -0.04 1.68 0.83 2avgA12 LYS 94 HE2 0.03 -0.07 -0.04 -0.04 2.99 2.87 2avgA12 LYS 94 HE3 0.03 0.11 -0.07 -0.04 2.99 3.02 2avgA12 ASP 95 H 0.04 -0.23 -0.08 -0.55 8.40 7.58 2avgA12 ASP 95 HA 0.03 0.21 0.74 -0.75 4.63 4.85 2avgA12 ASP 95 HB2 0.02 -0.03 -0.33 -0.04 2.71 2.34 2avgA12 ASP 95 HB3 0.03 -0.20 -0.06 -0.04 2.70 2.42 2avgA12 LYS 96 H 0.06 -0.07 0.02 -0.55 8.42 7.88 2avgA12 LYS 96 HA 0.08 0.17 1.00 -0.75 4.32 4.82 2avgA12 LYS 96 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 2avgA12 LYS 96 HB3 0.05 0.00 -0.00 -0.04 1.79 1.80 2avgA12 LYS 96 HG2 0.04 0.10 0.12 -0.04 1.46 1.68 2avgA12 LYS 96 HG3 0.03 -0.23 0.17 -0.04 1.46 1.39 2avgA12 LYS 96 HD2 0.04 -0.22 0.10 -0.04 1.69 1.58 2avgA12 LYS 96 HD3 0.06 0.07 0.18 -0.04 1.68 1.96 2avgA12 LYS 96 HE2 0.04 0.11 0.10 -0.04 2.99 3.19 2avgA12 LYS 96 HE3 0.04 0.06 0.09 -0.04 2.99 3.13 2avgA12 PHE 97 H 0.15 0.20 0.28 -0.55 8.34 8.42 2avgA12 PHE 97 HA 0.02 0.32 1.03 -0.75 4.62 5.23 2avgA12 PHE 97 HB2 -0.00 0.04 -0.15 -0.04 3.15 2.99 2avgA12 PHE 97 HB3 -0.01 -0.02 0.07 -0.04 3.06 3.06 2avgA12 PHE 97 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.19 2avgA12 PHE 97 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.22 2avgA12 PHE 97 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 2avgA12 ASP 98 H -0.77 0.55 0.32 -0.55 8.40 7.96 2avgA12 ASP 98 HA -0.33 0.07 0.32 -0.75 4.63 3.93 2avgA12 ASP 98 HB2 -0.10 0.15 0.08 -0.04 2.71 2.80 2avgA12 ASP 98 HB3 -0.02 -0.06 -0.10 -0.04 2.70 2.48 2avgA12 CYS 99 H -0.47 0.25 0.22 -0.55 8.50 7.95 2avgA12 CYS 99 HA -0.14 0.26 0.90 -0.75 4.58 4.84 2avgA12 CYS 99 HB2 -0.12 0.06 -0.04 -0.04 2.97 2.83 2avgA12 CYS 99 HB3 -0.26 0.04 -0.02 -0.04 2.97 2.68 2avgA12 SER 100 H 0.03 0.81 0.36 -0.55 8.46 9.11 2avgA12 SER 100 HA -0.12 0.14 1.02 -0.75 4.49 4.77 2avgA12 SER 100 HB2 -0.00 0.11 0.02 -0.04 3.95 4.03 2avgA12 SER 100 HB3 -0.04 -0.04 -0.06 -0.04 3.93 3.75 2avgA12 ASN 101 H 0.07 0.16 0.15 -0.55 8.53 8.37 2avgA12 ASN 101 HA 0.16 0.32 1.03 -0.75 4.76 5.51 2avgA12 ASN 101 HB2 0.06 0.00 -0.04 -0.04 2.88 2.86 2avgA12 ASN 101 HB3 0.03 0.02 -0.02 -0.04 2.79 2.79 2avgA12 ASN 101 HD21 0.09 0.02 0.34 -0.04 7.03 7.45 2avgA12 ASN 101 HD22 0.03 0.00 0.10 -0.04 7.74 7.83 2avgA12 PHE 102 H -0.03 0.66 0.13 -0.55 8.34 8.55 2avgA12 PHE 102 HA 0.07 0.02 0.73 -0.75 4.62 4.69 2avgA12 PHE 102 HB2 0.07 0.10 -0.74 -0.04 3.15 2.55 2avgA12 PHE 102 HB3 0.07 0.19 -0.18 -0.04 3.06 3.09 2avgA12 PHE 102 HD2 -0.20 -0.03 -0.49 -0.04 7.28 6.53 2avgA12 PHE 102 HE2 -0.09 -0.16 -0.08 -0.04 7.38 7.00 2avgA12 PHE 102 HZ -0.03 -0.06 -0.16 -0.04 7.32 7.02 2avgA12 ASN 103 H 0.19 0.07 0.12 -0.55 8.53 8.36 2avgA12 ASN 103 HA 0.14 0.31 0.54 -0.75 4.76 4.99 2avgA12 ASN 103 HB2 0.11 -0.13 0.02 -0.04 2.88 2.84 2avgA12 ASN 103 HB3 0.10 0.11 -0.01 -0.04 2.79 2.94 2avgA12 ASN 103 HD21 0.11 -0.09 0.01 -0.04 7.03 7.02 2avgA12 ASN 103 HD22 0.08 0.06 -0.13 -0.04 7.74 7.71 2avgA12 LEU 104 H 0.21 0.38 0.25 -0.55 8.37 8.66 2avgA12 LEU 104 HA 0.19 0.61 1.01 -0.75 4.35 5.41 2avgA12 LEU 104 HB2 0.39 0.15 -0.06 -0.04 1.64 2.08 2avgA12 LEU 104 HB3 0.59 -0.14 0.11 -0.04 1.64 2.16 2avgA12 LEU 104 HG 0.15 0.01 -0.56 -0.04 1.64 1.19 2avgA12 LEU 104 HD13 0.14 0.03 -0.21 -0.04 0.93 0.84 2avgA12 LEU 104 HD23 0.26 -0.05 -0.12 -0.04 0.89 0.94 2avgA12 THR 105 H 0.06 0.54 0.18 -0.55 8.28 8.51 2avgA12 THR 105 HA -0.04 0.09 0.66 -0.75 4.39 4.34 2avgA12 THR 105 HB -0.16 -0.06 0.22 -0.04 4.32 4.28 2avgA12 THR 105 HG23 -0.21 0.02 -0.10 -0.04 1.22 0.89 2avgA12 VAL 106 H -0.02 0.19 0.22 -0.55 8.24 8.07 2avgA12 VAL 106 HA -0.02 0.25 0.60 -0.75 4.13 4.20 2avgA12 VAL 106 HB 0.10 -0.04 -0.13 -0.04 2.12 2.01 2avgA12 VAL 106 HG13 0.06 0.03 0.15 -0.04 0.97 1.17 2avgA12 VAL 106 HG23 0.06 0.01 -0.59 -0.04 0.95 0.39 2avgA12 HIS 107 H 0.03 0.92 0.46 -0.55 8.41 9.27 2avgA12 HIS 107 HA 0.04 0.08 0.64 -0.75 4.63 4.63 2avgA12 HIS 107 HB2 0.03 -0.04 0.12 -0.04 3.26 3.33 2avgA12 HIS 107 HB3 0.03 0.03 -0.06 -0.04 3.20 3.15 2avgA12 HIS 107 HD2 0.04 -0.04 -0.29 -0.04 6.97 6.63 2avgA12 HIS 107 HE1 0.04 -0.01 -0.07 -0.04 7.75 7.67 2avgA12 GLU 108 H 0.07 0.29 0.14 -0.55 8.60 8.55 2avgA12 GLU 108 HA 0.05 0.11 0.85 -0.75 4.29 4.55 2avgA12 GLU 108 HB2 0.03 0.02 0.16 -0.04 2.09 2.26 2avgA12 GLU 108 HB3 0.04 -0.13 0.21 -0.04 1.99 2.07 2avgA12 GLU 108 HG2 0.02 -0.00 -0.12 -0.04 2.34 2.20 2avgA12 GLU 108 HG3 0.02 0.04 0.09 -0.04 2.34 2.45 2avgA12 ALA 109 H 0.06 0.02 0.03 -0.55 8.40 7.96 2avgA12 ALA 109 HA 0.04 0.17 0.49 -0.75 4.34 4.28 2avgA12 ALA 109 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 2avgA12 MET 110 H 0.03 0.07 0.08 -0.55 8.47 8.10 2avgA12 MET 110 HA 0.04 0.22 0.55 -0.75 4.52 4.58 2avgA12 MET 110 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 2avgA12 MET 110 HB3 0.02 0.12 -0.19 -0.04 2.03 1.94 2avgA12 MET 110 HG2 0.02 -0.07 -0.05 -0.04 2.63 2.48 2avgA12 MET 110 HG3 0.02 0.02 0.03 -0.04 2.56 2.59 2avgA12 MET 110 HE3 0.01 0.01 0.00 -0.04 2.10 2.08