============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 8 1.000 6.753 5.914 0.843 -99.200 -91.000 TYR 15 0.840 1.411 8.251 -6.480 -99.200 -91.000 PHE 30 1.000 -13.733 -7.642 5.520 -99.200 -91.000 TYR 51 0.840 13.583 1.775 3.694 -99.200 -91.000 PHE 67 1.000 6.503 -3.444 -0.306 -99.200 -91.000 PHE 77 1.000 -2.086 -10.236 -3.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nhoA12 MET 1 HA 0.05 -0.15 0.10 -0.75 4.52 3.77 1nhoA12 MET 1 HB2 0.04 -0.04 -0.03 -0.04 2.15 2.07 1nhoA12 MET 1 HB3 0.06 0.06 0.03 -0.04 2.03 2.13 1nhoA12 MET 1 HG2 0.06 0.09 -0.33 -0.04 2.63 2.41 1nhoA12 MET 1 HG3 0.04 -0.07 -0.32 -0.04 2.56 2.17 1nhoA12 MET 1 HE3 0.01 0.01 -0.11 -0.04 2.10 1.98 1nhoA12 VAL 2 H 0.03 0.02 -0.06 -0.55 8.24 7.68 1nhoA12 VAL 2 HA 0.32 0.13 0.56 -0.75 4.13 4.38 1nhoA12 VAL 2 HB -0.46 -0.08 0.17 -0.04 2.12 1.71 1nhoA12 VAL 2 HG13 -0.08 0.07 -0.14 -0.04 0.97 0.78 1nhoA12 VAL 2 HG23 -0.31 0.01 0.18 -0.04 0.95 0.79 1nhoA12 VAL 3 H -0.05 0.21 0.10 -0.55 8.24 7.95 1nhoA12 VAL 3 HA 0.05 0.16 0.61 -0.75 4.13 4.20 1nhoA12 VAL 3 HB -0.03 -0.26 0.35 -0.04 2.12 2.14 1nhoA12 VAL 3 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 1nhoA12 VAL 3 HG23 -0.03 0.09 -0.09 -0.04 0.95 0.88 1nhoA12 ASN 4 H 0.04 0.30 0.04 -0.55 8.53 8.36 1nhoA12 ASN 4 HA 0.01 0.63 1.03 -0.75 4.76 5.68 1nhoA12 ASN 4 HB2 0.03 0.02 -0.31 -0.04 2.88 2.57 1nhoA12 ASN 4 HB3 0.02 0.14 0.13 -0.04 2.79 3.03 1nhoA12 ASN 4 HD21 0.01 0.37 0.19 -0.04 7.03 7.55 1nhoA12 ASN 4 HD22 0.00 -0.09 -0.07 -0.04 7.74 7.54 1nhoA12 ILE 5 H 0.01 0.21 0.31 -0.55 8.25 8.22 1nhoA12 ILE 5 HA -0.00 0.21 1.03 -0.75 4.18 4.66 1nhoA12 ILE 5 HB 0.02 -0.01 -0.06 -0.04 1.89 1.79 1nhoA12 ILE 5 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.44 1nhoA12 ILE 5 HG13 0.02 -0.03 -0.16 -0.04 1.21 1.01 1nhoA12 ILE 5 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 1nhoA12 ILE 5 HD13 0.03 0.06 -0.61 -0.04 0.88 0.33 1nhoA12 GLU 6 H 0.00 0.25 0.21 -0.55 8.60 8.51 1nhoA12 GLU 6 HA 0.02 0.63 1.03 -0.75 4.29 5.23 1nhoA12 GLU 6 HB2 0.01 0.03 -0.09 -0.04 2.09 1.99 1nhoA12 GLU 6 HB3 0.04 -0.21 0.38 -0.04 1.99 2.15 1nhoA12 GLU 6 HG2 0.05 -0.10 -0.15 -0.04 2.34 2.11 1nhoA12 GLU 6 HG3 0.02 0.04 -0.16 -0.04 2.34 2.20 1nhoA12 VAL 7 H 0.04 0.44 0.31 -0.55 8.24 8.48 1nhoA12 VAL 7 HA 0.14 0.16 0.76 -0.75 4.13 4.44 1nhoA12 VAL 7 HB 0.15 -0.15 0.09 -0.04 2.12 2.17 1nhoA12 VAL 7 HG13 0.06 0.12 -0.32 -0.04 0.97 0.78 1nhoA12 VAL 7 HG23 0.03 0.02 0.28 -0.04 0.95 1.24 1nhoA12 PHE 8 H 0.31 0.42 0.53 -0.55 8.34 9.05 1nhoA12 PHE 8 HA 0.08 0.48 0.84 -0.75 4.62 5.26 1nhoA12 PHE 8 HB2 0.05 -0.06 -0.20 -0.04 3.15 2.90 1nhoA12 PHE 8 HB3 0.10 -0.10 -0.18 -0.04 3.06 2.84 1nhoA12 PHE 8 HD2 0.08 -0.15 -0.26 -0.04 7.28 6.91 1nhoA12 PHE 8 HE2 0.04 -0.13 -0.72 -0.04 7.38 6.53 1nhoA12 PHE 8 HZ -0.00 0.07 -0.21 -0.04 7.32 7.14 1nhoA12 THR 9 H 0.12 0.22 0.16 -0.55 8.28 8.23 1nhoA12 THR 9 HA -0.24 0.16 1.33 -0.75 4.39 4.89 1nhoA12 THR 9 HB -0.03 -0.10 0.10 -0.04 4.32 4.25 1nhoA12 THR 9 HG23 -0.03 0.05 0.06 -0.04 1.22 1.26 1nhoA12 SER 10 H 0.10 0.27 0.21 -0.55 8.46 8.50 1nhoA12 SER 10 HA -0.02 -0.30 0.62 -0.75 4.49 4.03 1nhoA12 SER 10 HB2 -0.07 0.02 0.18 -0.04 3.95 4.04 1nhoA12 SER 10 HB3 -0.11 0.32 -0.56 -0.04 3.93 3.53 1nhoA12 PRO 11 HA 0.33 0.16 0.55 -0.51 4.44 4.96 1nhoA12 PRO 11 HB2 0.07 0.13 0.02 -0.04 2.28 2.45 1nhoA12 PRO 11 HB3 0.15 0.01 0.12 -0.04 2.02 2.25 1nhoA12 PRO 11 HG2 0.03 0.12 0.09 -0.04 2.03 2.23 1nhoA12 PRO 11 HG3 0.06 0.05 0.09 -0.04 2.03 2.18 1nhoA12 PRO 11 HD2 0.00 0.19 0.28 -0.04 3.68 4.11 1nhoA12 PRO 11 HD3 0.07 -0.14 0.24 -0.04 3.65 3.77 1nhoA12 THR 12 H -0.04 0.04 -0.06 -0.55 8.28 7.67 1nhoA12 THR 12 HA -0.04 0.13 0.50 -0.75 4.39 4.23 1nhoA12 THR 12 HB -0.05 -0.05 0.04 -0.04 4.32 4.22 1nhoA12 THR 12 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 1nhoA12 CYS 13 H -0.20 -0.05 -0.56 -0.55 8.50 7.13 1nhoA12 CYS 13 HA -0.14 0.22 0.79 -0.75 4.58 4.70 1nhoA12 CYS 13 HB2 -0.12 -0.15 -0.16 -0.04 2.97 2.49 1nhoA12 CYS 13 HB3 -0.16 0.07 -0.14 -0.04 2.97 2.69 1nhoA12 PRO 14 HA -0.32 0.07 0.55 -0.51 4.44 4.23 1nhoA12 PRO 14 HB2 -0.05 0.02 0.02 -0.04 2.28 2.23 1nhoA12 PRO 14 HB3 -0.08 0.03 0.06 -0.04 2.02 1.99 1nhoA12 PRO 14 HG2 -0.06 0.05 0.15 -0.04 2.03 2.13 1nhoA12 PRO 14 HG3 -0.06 0.04 0.08 -0.04 2.03 2.05 1nhoA12 PRO 14 HD2 -0.11 0.08 0.14 -0.04 3.68 3.76 1nhoA12 PRO 14 HD3 -0.10 0.15 0.19 -0.04 3.65 3.84 1nhoA12 TYR 15 H -0.99 0.20 0.18 -0.55 8.29 7.13 1nhoA12 TYR 15 HA -0.02 -0.07 0.35 -0.75 4.56 4.08 1nhoA12 TYR 15 HB2 0.02 -0.16 0.24 -0.04 3.06 3.12 1nhoA12 TYR 15 HB3 0.02 0.12 0.11 -0.04 2.98 3.19 1nhoA12 TYR 15 HD2 -0.02 -0.22 0.10 -0.04 7.15 6.97 1nhoA12 TYR 15 HE2 -0.02 -0.20 -0.40 -0.04 6.85 6.19 1nhoA12 CYS 16 H 0.24 0.07 0.09 -0.55 8.50 8.35 1nhoA12 CYS 16 HA 0.09 0.18 0.56 -0.75 4.58 4.66 1nhoA12 CYS 16 HB2 0.14 -0.05 -0.02 -0.04 2.97 3.00 1nhoA12 CYS 16 HB3 0.11 -0.18 0.23 -0.04 2.97 3.08 1nhoA12 PRO 17 HA 0.06 0.11 0.40 -0.51 4.44 4.50 1nhoA12 PRO 17 HB2 0.06 0.09 0.18 -0.04 2.28 2.57 1nhoA12 PRO 17 HB3 0.06 0.06 0.11 -0.04 2.02 2.21 1nhoA12 PRO 17 HG2 0.10 0.10 -0.08 -0.04 2.03 2.11 1nhoA12 PRO 17 HG3 0.19 0.09 0.04 -0.04 2.03 2.31 1nhoA12 PRO 17 HD2 0.12 0.24 -0.23 -0.04 3.68 3.77 1nhoA12 PRO 17 HD3 0.25 -0.16 0.14 -0.04 3.65 3.84 1nhoA12 MET 18 H 0.06 0.18 -0.97 -0.55 8.47 7.20 1nhoA12 MET 18 HA 0.03 0.29 0.85 -0.75 4.52 4.94 1nhoA12 MET 18 HB2 0.03 0.13 -0.06 -0.04 2.15 2.21 1nhoA12 MET 18 HB3 0.05 -0.04 0.01 -0.04 2.03 2.00 1nhoA12 MET 18 HG2 0.03 -0.13 -0.08 -0.04 2.63 2.41 1nhoA12 MET 18 HG3 0.02 -0.00 -0.43 -0.04 2.56 2.10 1nhoA12 MET 18 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 1nhoA12 ALA 19 H 0.06 0.13 0.02 -0.55 8.40 8.07 1nhoA12 ALA 19 HA 0.04 0.12 0.30 -0.75 4.34 4.04 1nhoA12 ALA 19 HB3 0.13 0.02 -0.38 -0.04 1.41 1.14 1nhoA12 ILE 20 H 0.06 0.05 -0.81 -0.55 8.25 7.00 1nhoA12 ILE 20 HA 0.08 0.11 0.31 -0.75 4.18 3.92 1nhoA12 ILE 20 HB 0.04 0.04 -0.08 -0.04 1.89 1.85 1nhoA12 ILE 20 HG12 0.03 0.04 -0.13 -0.04 1.49 1.39 1nhoA12 ILE 20 HG13 0.04 -0.14 -0.24 -0.04 1.21 0.83 1nhoA12 ILE 20 HG23 0.05 -0.04 -0.06 -0.04 0.93 0.84 1nhoA12 ILE 20 HD13 0.03 0.00 -0.49 -0.04 0.88 0.38 1nhoA12 GLU 21 H 0.04 0.27 -0.26 -0.55 8.60 8.09 1nhoA12 GLU 21 HA 0.02 0.05 0.31 -0.75 4.29 3.92 1nhoA12 GLU 21 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 1nhoA12 GLU 21 HB3 0.01 0.12 0.11 -0.04 1.99 2.20 1nhoA12 GLU 21 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.21 1nhoA12 GLU 21 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1nhoA12 VAL 22 H 0.03 0.20 -0.63 -0.55 8.24 7.29 1nhoA12 VAL 22 HA -0.01 0.09 0.45 -0.75 4.13 3.91 1nhoA12 VAL 22 HB -0.03 0.09 0.12 -0.04 2.12 2.26 1nhoA12 VAL 22 HG13 -0.15 -0.00 -0.14 -0.04 0.97 0.64 1nhoA12 VAL 22 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.82 1nhoA12 VAL 23 H 0.10 0.30 -0.04 -0.55 8.24 8.05 1nhoA12 VAL 23 HA 0.15 0.07 0.46 -0.75 4.13 4.06 1nhoA12 VAL 23 HB 0.14 -0.02 0.22 -0.04 2.12 2.42 1nhoA12 VAL 23 HG13 0.07 0.02 -0.21 -0.04 0.97 0.81 1nhoA12 VAL 23 HG23 0.27 -0.07 0.25 -0.04 0.95 1.36 1nhoA12 ASP 24 H 0.05 0.56 -0.44 -0.55 8.40 8.02 1nhoA12 ASP 24 HA 0.03 0.03 0.43 -0.75 4.63 4.36 1nhoA12 ASP 24 HB2 0.02 0.04 -0.07 -0.04 2.71 2.66 1nhoA12 ASP 24 HB3 0.02 0.12 0.04 -0.04 2.70 2.84 1nhoA12 GLU 25 H 0.02 0.42 -0.23 -0.55 8.60 8.27 1nhoA12 GLU 25 HA 0.01 0.03 0.36 -0.75 4.29 3.93 1nhoA12 GLU 25 HB2 0.01 0.17 0.33 -0.04 2.09 2.56 1nhoA12 GLU 25 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1nhoA12 GLU 25 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 1nhoA12 GLU 25 HG3 0.00 -0.01 0.07 -0.04 2.34 2.36 1nhoA12 ALA 26 H 0.05 0.38 -0.24 -0.55 8.40 8.04 1nhoA12 ALA 26 HA 0.05 0.07 0.51 -0.75 4.34 4.22 1nhoA12 ALA 26 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1nhoA12 LYS 27 H 0.08 0.57 -0.14 -0.55 8.42 8.37 1nhoA12 LYS 27 HA 0.32 0.03 0.36 -0.75 4.32 4.27 1nhoA12 LYS 27 HB2 0.07 0.13 0.26 -0.04 1.87 2.29 1nhoA12 LYS 27 HB3 0.08 -0.07 -0.21 -0.04 1.79 1.55 1nhoA12 LYS 27 HG2 0.12 0.02 0.09 -0.04 1.46 1.64 1nhoA12 LYS 27 HG3 0.13 0.02 0.00 -0.04 1.46 1.57 1nhoA12 LYS 27 HD2 0.16 0.05 -0.03 -0.04 1.69 1.83 1nhoA12 LYS 27 HD3 0.53 -0.02 0.05 -0.04 1.68 2.20 1nhoA12 LYS 27 HE2 0.17 0.02 -0.16 -0.04 2.99 2.98 1nhoA12 LYS 27 HE3 0.17 -0.26 -0.77 -0.04 2.99 2.09 1nhoA12 LYS 28 H 0.01 0.37 -0.65 -0.55 8.42 7.59 1nhoA12 LYS 28 HA -0.13 0.27 0.10 -0.75 4.32 3.82 1nhoA12 LYS 28 HB2 -0.01 0.33 0.16 -0.04 1.87 2.31 1nhoA12 LYS 28 HB3 -0.03 -0.06 -0.12 -0.04 1.79 1.55 1nhoA12 LYS 28 HG2 -0.06 0.15 -0.15 -0.04 1.46 1.36 1nhoA12 LYS 28 HG3 -0.03 -0.10 -0.11 -0.04 1.46 1.17 1nhoA12 LYS 28 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1nhoA12 LYS 28 HD3 -0.03 -0.06 -0.05 -0.04 1.68 1.50 1nhoA12 LYS 28 HE2 -0.01 -0.09 -0.10 -0.04 2.99 2.75 1nhoA12 LYS 28 HE3 -0.01 0.10 -0.04 -0.04 2.99 3.00 1nhoA12 GLU 29 H 0.02 0.26 -0.32 -0.55 8.60 8.01 1nhoA12 GLU 29 HA 0.01 -0.04 0.27 -0.75 4.29 3.78 1nhoA12 GLU 29 HB2 0.04 -0.09 0.11 -0.04 2.09 2.10 1nhoA12 GLU 29 HB3 0.05 0.12 0.23 -0.04 1.99 2.35 1nhoA12 GLU 29 HG2 0.08 -0.06 0.01 -0.04 2.34 2.33 1nhoA12 GLU 29 HG3 0.14 0.09 -0.31 -0.04 2.34 2.23 1nhoA12 PHE 30 H 0.13 0.21 -0.62 -0.55 8.34 7.50 1nhoA12 PHE 30 HA 0.00 0.04 0.59 -0.75 4.62 4.50 1nhoA12 PHE 30 HB2 0.01 -0.06 0.03 -0.04 3.15 3.09 1nhoA12 PHE 30 HB3 0.01 0.04 0.09 -0.04 3.06 3.16 1nhoA12 PHE 30 HD2 0.00 -0.07 -0.07 -0.04 7.28 7.10 1nhoA12 PHE 30 HE2 0.00 0.05 0.04 -0.04 7.38 7.43 1nhoA12 PHE 30 HZ -0.00 0.10 -0.21 -0.04 7.32 7.16 1nhoA12 GLY 31 H -1.02 0.75 0.10 -0.55 8.43 7.71 1nhoA12 GLY 31 HA2 -0.70 0.07 0.87 -0.51 4.01 3.74 1nhoA12 GLY 31 HA3 -1.19 -0.08 0.46 -0.51 4.01 2.70 1nhoA12 ASP 32 H -0.18 0.28 -0.11 -0.55 8.40 7.84 1nhoA12 ASP 32 HA -0.09 0.08 0.28 -0.75 4.63 4.15 1nhoA12 ASP 32 HB2 -0.05 0.01 0.10 -0.04 2.71 2.73 1nhoA12 ASP 32 HB3 -0.08 -0.04 0.11 -0.04 2.70 2.65 1nhoA12 LYS 33 H -0.17 -0.15 -1.04 -0.55 8.42 6.50 1nhoA12 LYS 33 HA -0.07 0.03 0.67 -0.75 4.32 4.20 1nhoA12 LYS 33 HB2 -0.09 -0.04 -0.06 -0.04 1.87 1.65 1nhoA12 LYS 33 HB3 -0.05 -0.02 0.07 -0.04 1.79 1.75 1nhoA12 LYS 33 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.34 1nhoA12 LYS 33 HG3 -0.08 -0.08 -0.12 -0.04 1.46 1.13 1nhoA12 LYS 33 HD2 -0.17 -0.06 -0.06 -0.04 1.69 1.36 1nhoA12 LYS 33 HD3 -0.16 0.00 -0.00 -0.04 1.68 1.48 1nhoA12 LYS 33 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.91 1nhoA12 LYS 33 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1nhoA12 ILE 34 H -0.05 0.14 0.23 -0.55 8.25 8.02 1nhoA12 ILE 34 HA -0.06 0.10 0.99 -0.75 4.18 4.46 1nhoA12 ILE 34 HB -0.03 0.01 0.06 -0.04 1.89 1.89 1nhoA12 ILE 34 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.31 1nhoA12 ILE 34 HG13 -0.02 -0.13 -0.01 -0.04 1.21 1.01 1nhoA12 ILE 34 HG23 -0.01 -0.04 -0.16 -0.04 0.93 0.67 1nhoA12 ILE 34 HD13 -0.08 -0.02 -0.46 -0.04 0.88 0.27 1nhoA12 ASP 35 H -0.01 0.27 0.17 -0.55 8.40 8.28 1nhoA12 ASP 35 HA -0.01 0.08 0.70 -0.75 4.63 4.65 1nhoA12 ASP 35 HB2 -0.01 -0.05 -0.32 -0.04 2.71 2.29 1nhoA12 ASP 35 HB3 0.00 0.11 0.14 -0.04 2.70 2.91 1nhoA12 VAL 36 H -0.00 0.14 0.02 -0.55 8.24 7.85 1nhoA12 VAL 36 HA 0.01 -0.23 0.75 -0.75 4.13 3.90 1nhoA12 VAL 36 HB 0.00 0.02 0.13 -0.04 2.12 2.23 1nhoA12 VAL 36 HG13 0.01 0.02 -0.12 -0.04 0.97 0.85 1nhoA12 VAL 36 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 1nhoA12 GLU 37 H 0.00 0.28 0.42 -0.55 8.60 8.76 1nhoA12 GLU 37 HA -0.01 0.10 0.73 -0.75 4.29 4.36 1nhoA12 GLU 37 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1nhoA12 GLU 37 HB3 -0.00 -0.06 0.00 -0.04 1.99 1.89 1nhoA12 GLU 37 HG2 -0.00 0.03 -0.24 -0.04 2.34 2.09 1nhoA12 GLU 37 HG3 -0.00 0.01 -0.08 -0.04 2.34 2.23 1nhoA12 LYS 38 H -0.04 0.25 0.18 -0.55 8.42 8.25 1nhoA12 LYS 38 HA -0.03 -0.16 0.99 -0.75 4.32 4.36 1nhoA12 LYS 38 HB2 -0.16 -0.01 0.10 -0.04 1.87 1.76 1nhoA12 LYS 38 HB3 -0.03 0.01 -0.13 -0.04 1.79 1.60 1nhoA12 LYS 38 HG2 -0.10 -0.00 0.30 -0.04 1.46 1.62 1nhoA12 LYS 38 HG3 -0.11 0.00 0.06 -0.04 1.46 1.37 1nhoA12 LYS 38 HD2 -0.03 0.06 0.02 -0.04 1.69 1.70 1nhoA12 LYS 38 HD3 -0.03 0.03 0.05 -0.04 1.68 1.68 1nhoA12 LYS 38 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 1nhoA12 LYS 38 HE3 -0.01 -0.07 -0.05 -0.04 2.99 2.81 1nhoA12 ILE 39 H -0.02 0.59 0.25 -0.55 8.25 8.53 1nhoA12 ILE 39 HA -0.16 0.18 0.83 -0.75 4.18 4.28 1nhoA12 ILE 39 HB 0.15 -0.04 0.01 -0.04 1.89 1.97 1nhoA12 ILE 39 HG12 0.06 0.06 -0.18 -0.04 1.49 1.39 1nhoA12 ILE 39 HG13 0.02 -0.12 -0.49 -0.04 1.21 0.57 1nhoA12 ILE 39 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 1nhoA12 ILE 39 HD13 0.20 -0.02 -0.35 -0.04 0.88 0.67 1nhoA12 ASP 40 H 0.00 0.11 0.17 -0.55 8.40 8.14 1nhoA12 ASP 40 HA 0.13 0.10 0.73 -0.75 4.63 4.83 1nhoA12 ASP 40 HB2 0.23 -0.22 0.04 -0.04 2.71 2.72 1nhoA12 ASP 40 HB3 0.26 0.16 -0.11 -0.04 2.70 2.97 1nhoA12 ILE 41 H -0.20 0.29 -0.38 -0.55 8.25 7.40 1nhoA12 ILE 41 HA -0.54 0.06 0.13 -0.75 4.18 3.08 1nhoA12 ILE 41 HB -0.47 0.61 0.31 -0.04 1.89 2.30 1nhoA12 ILE 41 HG12 0.06 -0.12 0.16 -0.04 1.49 1.55 1nhoA12 ILE 41 HG13 0.01 0.19 0.02 -0.04 1.21 1.39 1nhoA12 ILE 41 HG23 -0.09 -0.10 0.18 -0.04 0.93 0.88 1nhoA12 ILE 41 HD13 -0.01 -0.02 0.08 -0.04 0.88 0.88 1nhoA12 MET 42 H 0.02 -0.12 -0.57 -0.55 8.47 7.25 1nhoA12 MET 42 HA 0.05 0.25 0.70 -0.75 4.52 4.77 1nhoA12 MET 42 HB2 0.03 0.09 0.09 -0.04 2.15 2.31 1nhoA12 MET 42 HB3 0.03 -0.10 0.07 -0.04 2.03 1.99 1nhoA12 MET 42 HG2 0.04 -0.02 -0.03 -0.04 2.63 2.58 1nhoA12 MET 42 HG3 0.05 -0.02 -0.39 -0.04 2.56 2.15 1nhoA12 MET 42 HE3 0.03 -0.01 -0.08 -0.04 2.10 1.99 1nhoA12 VAL 43 H 0.10 0.05 -0.19 -0.55 8.24 7.65 1nhoA12 VAL 43 HA 0.05 0.27 0.87 -0.75 4.13 4.57 1nhoA12 VAL 43 HB 0.04 -0.01 0.00 -0.04 2.12 2.11 1nhoA12 VAL 43 HG13 0.06 0.07 0.13 -0.04 0.97 1.19 1nhoA12 VAL 43 HG23 0.02 0.03 0.01 -0.04 0.95 0.98 1nhoA12 ASP 44 H 0.26 0.47 0.06 -0.55 8.40 8.64 1nhoA12 ASP 44 HA 0.05 0.25 0.78 -0.75 4.63 4.95 1nhoA12 ASP 44 HB2 0.11 0.05 -0.07 -0.04 2.71 2.76 1nhoA12 ASP 44 HB3 0.48 0.03 -0.04 -0.04 2.70 3.14 1nhoA12 ARG 45 H 0.16 0.29 -0.59 -0.55 8.46 7.77 1nhoA12 ARG 45 HA 0.50 0.07 0.21 -0.75 4.34 4.38 1nhoA12 ARG 45 HB2 0.15 0.27 0.02 -0.04 1.90 2.30 1nhoA12 ARG 45 HB3 0.05 0.00 -0.08 -0.04 1.80 1.73 1nhoA12 ARG 45 HG2 -0.02 -0.09 -0.09 -0.04 1.67 1.43 1nhoA12 ARG 45 HG3 0.10 0.04 0.07 -0.04 1.67 1.84 1nhoA12 ARG 45 HD2 0.04 0.05 0.01 -0.04 3.22 3.27 1nhoA12 ARG 45 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.10 1nhoA12 GLU 46 H -0.13 0.00 -1.12 -0.55 8.60 6.80 1nhoA12 GLU 46 HA -0.14 0.08 0.19 -0.75 4.29 3.67 1nhoA12 GLU 46 HB2 -0.16 0.01 -0.13 -0.04 2.09 1.77 1nhoA12 GLU 46 HB3 -0.11 0.04 -0.03 -0.04 1.99 1.85 1nhoA12 GLU 46 HG2 -0.06 -0.09 -0.11 -0.04 2.34 2.04 1nhoA12 GLU 46 HG3 -0.05 0.05 -0.05 -0.04 2.34 2.24 1nhoA12 LYS 47 H -0.88 0.47 -0.63 -0.55 8.42 6.83 1nhoA12 LYS 47 HA -0.30 0.00 0.25 -0.75 4.32 3.52 1nhoA12 LYS 47 HB2 -0.83 -0.04 -0.09 -0.04 1.87 0.86 1nhoA12 LYS 47 HB3 -2.63 0.12 -0.04 -0.04 1.79 -0.81 1nhoA12 LYS 47 HG2 0.50 0.05 -0.19 -0.04 1.46 1.77 1nhoA12 LYS 47 HG3 -0.05 0.00 -0.40 -0.04 1.46 0.97 1nhoA12 LYS 47 HD2 0.06 -0.07 -0.34 -0.04 1.69 1.30 1nhoA12 LYS 47 HD3 0.25 0.13 0.01 -0.04 1.68 2.04 1nhoA12 LYS 47 HE2 0.21 0.11 -1.19 -0.04 2.99 2.08 1nhoA12 LYS 47 HE3 0.62 -0.07 -0.45 -0.04 2.99 3.05 1nhoA12 ALA 48 H -0.36 0.32 -0.22 -0.55 8.40 7.59 1nhoA12 ALA 48 HA -0.77 0.07 0.42 -0.75 4.34 3.30 1nhoA12 ALA 48 HB3 -0.99 0.02 0.02 -0.04 1.41 0.42 1nhoA12 ILE 49 H -0.22 0.48 -1.16 -0.55 8.25 6.80 1nhoA12 ILE 49 HA -0.11 0.00 0.25 -0.75 4.18 3.56 1nhoA12 ILE 49 HB -0.05 -0.03 -0.02 -0.04 1.89 1.74 1nhoA12 ILE 49 HG12 -0.07 -0.08 0.04 -0.04 1.49 1.34 1nhoA12 ILE 49 HG13 -0.10 0.17 0.04 -0.04 1.21 1.29 1nhoA12 ILE 49 HG23 -0.10 -0.08 0.09 -0.04 0.93 0.80 1nhoA12 ILE 49 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 1nhoA12 GLU 50 H -0.03 0.17 -0.69 -0.55 8.60 7.51 1nhoA12 GLU 50 HA 0.06 0.03 0.30 -0.75 4.29 3.92 1nhoA12 GLU 50 HB2 0.22 0.01 0.09 -0.04 2.09 2.37 1nhoA12 GLU 50 HB3 0.29 -0.03 -0.02 -0.04 1.99 2.19 1nhoA12 GLU 50 HG2 0.06 0.02 0.05 -0.04 2.34 2.43 1nhoA12 GLU 50 HG3 0.08 0.03 0.06 -0.04 2.34 2.47 1nhoA12 TYR 51 H -0.07 -0.12 0.03 -0.55 8.29 7.57 1nhoA12 TYR 51 HA -0.00 0.25 0.91 -0.75 4.56 4.96 1nhoA12 TYR 51 HB2 0.00 -0.09 0.06 -0.04 3.06 2.98 1nhoA12 TYR 51 HB3 -0.00 0.07 -0.06 -0.04 2.98 2.95 1nhoA12 TYR 51 HD2 0.00 -0.19 -0.05 -0.04 7.15 6.86 1nhoA12 TYR 51 HE2 0.01 0.25 -0.49 -0.04 6.85 6.58 1nhoA12 GLY 52 H -0.96 0.11 0.20 -0.55 8.43 7.23 1nhoA12 GLY 52 HA2 -0.40 -0.11 0.14 -0.51 4.01 3.14 1nhoA12 GLY 52 HA3 -0.19 0.11 0.09 -0.51 4.01 3.52 1nhoA12 LEU 53 H 0.03 -0.20 -1.38 -0.55 8.37 6.28 1nhoA12 LEU 53 HA 0.04 0.17 0.68 -0.75 4.35 4.49 1nhoA12 LEU 53 HB2 0.20 -0.20 0.08 -0.04 1.64 1.68 1nhoA12 LEU 53 HB3 0.08 -0.00 0.03 -0.04 1.64 1.70 1nhoA12 LEU 53 HG 0.15 -0.01 0.13 -0.04 1.64 1.87 1nhoA12 LEU 53 HD13 0.06 -0.03 0.04 -0.04 0.93 0.96 1nhoA12 LEU 53 HD23 0.02 -0.08 -0.20 -0.04 0.89 0.59 1nhoA12 MET 54 H 0.41 0.07 -0.10 -0.55 8.47 8.30 1nhoA12 MET 54 HA 0.11 0.24 0.70 -0.75 4.52 4.81 1nhoA12 MET 54 HB2 0.16 -0.04 0.13 -0.04 2.15 2.35 1nhoA12 MET 54 HB3 0.09 0.01 0.16 -0.04 2.03 2.25 1nhoA12 MET 54 HG2 0.06 0.10 -0.09 -0.04 2.63 2.66 1nhoA12 MET 54 HG3 0.08 -0.02 -0.09 -0.04 2.56 2.49 1nhoA12 MET 54 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 1nhoA12 ALA 55 H 0.07 0.37 -0.69 -0.55 8.40 7.60 1nhoA12 ALA 55 HA 0.30 0.06 0.56 -0.75 4.34 4.50 1nhoA12 ALA 55 HB3 -0.09 -0.04 -0.03 -0.04 1.41 1.21 1nhoA12 VAL 56 H 0.17 0.19 -0.01 -0.55 8.24 8.05 1nhoA12 VAL 56 HA -0.08 0.11 0.78 -0.75 4.13 4.18 1nhoA12 VAL 56 HB 0.03 -0.02 -0.14 -0.04 2.12 1.95 1nhoA12 VAL 56 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 1nhoA12 VAL 56 HG23 -0.00 0.05 -0.05 -0.04 0.95 0.91 1nhoA12 PRO 57 HA -0.06 0.09 0.80 -0.51 4.44 4.76 1nhoA12 PRO 57 HB2 0.01 -0.07 -0.14 -0.04 2.28 2.03 1nhoA12 PRO 57 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1nhoA12 PRO 57 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.09 1nhoA12 PRO 57 HG3 -0.01 0.06 0.07 -0.04 2.03 2.12 1nhoA12 PRO 57 HD2 0.08 0.07 0.19 -0.04 3.68 3.97 1nhoA12 PRO 57 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 1nhoA12 ALA 58 H 0.06 0.63 0.47 -0.55 8.40 9.01 1nhoA12 ALA 58 HA 0.25 -0.23 0.78 -0.75 4.34 4.38 1nhoA12 ALA 58 HB3 0.54 -0.06 0.07 -0.04 1.41 1.92 1nhoA12 ILE 59 H 0.76 0.44 0.31 -0.55 8.25 9.21 1nhoA12 ILE 59 HA 0.30 -0.20 1.01 -0.75 4.18 4.54 1nhoA12 ILE 59 HB 0.18 -0.04 -0.08 -0.04 1.89 1.91 1nhoA12 ILE 59 HG12 0.09 -0.01 0.02 -0.04 1.49 1.55 1nhoA12 ILE 59 HG13 0.22 -0.03 0.28 -0.04 1.21 1.64 1nhoA12 ILE 59 HG23 -0.12 0.02 -0.22 -0.04 0.93 0.57 1nhoA12 ILE 59 HD13 0.15 -0.01 -0.05 -0.04 0.88 0.93 1nhoA12 ALA 60 H 0.11 0.30 0.24 -0.55 8.40 8.49 1nhoA12 ALA 60 HA 0.02 -0.04 0.90 -0.75 4.34 4.47 1nhoA12 ALA 60 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.38 1nhoA12 ILE 61 H 0.00 0.19 -0.56 -0.55 8.25 7.33 1nhoA12 ILE 61 HA -0.09 0.07 0.33 -0.75 4.18 3.74 1nhoA12 ILE 61 HB -0.02 -0.49 0.16 -0.04 1.89 1.50 1nhoA12 ILE 61 HG12 -0.05 0.07 -0.24 -0.04 1.49 1.23 1nhoA12 ILE 61 HG13 0.04 -0.07 -0.37 -0.04 1.21 0.76 1nhoA12 ILE 61 HG23 -0.08 0.07 -0.07 -0.04 0.93 0.81 1nhoA12 ILE 61 HD13 0.03 0.06 -0.12 -0.04 0.88 0.81 1nhoA12 ASN 62 H -0.03 0.35 0.04 -0.55 8.53 8.35 1nhoA12 ASN 62 HA -0.01 -0.03 0.10 -0.75 4.76 4.07 1nhoA12 ASN 62 HB2 -0.01 -0.00 0.12 -0.04 2.88 2.95 1nhoA12 ASN 62 HB3 -0.00 0.04 0.11 -0.04 2.79 2.90 1nhoA12 ASN 62 HD21 -0.00 0.07 -0.14 -0.04 7.03 6.91 1nhoA12 ASN 62 HD22 -0.00 -0.03 -0.18 -0.04 7.74 7.49 1nhoA12 GLY 63 H -0.01 0.07 0.21 -0.55 8.43 8.15 1nhoA12 GLY 63 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 1nhoA12 GLY 63 HA3 -0.02 0.06 0.49 -0.51 4.01 4.03 1nhoA12 VAL 64 H -0.02 0.56 0.22 -0.55 8.24 8.45 1nhoA12 VAL 64 HA -0.01 0.24 0.96 -0.75 4.13 4.57 1nhoA12 VAL 64 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 1nhoA12 VAL 64 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.70 1nhoA12 VAL 64 HG23 -0.01 0.02 0.10 -0.04 0.95 1.02 1nhoA12 VAL 65 H -0.01 0.06 0.11 -0.55 8.24 7.86 1nhoA12 VAL 65 HA -0.01 0.15 0.51 -0.75 4.13 4.03 1nhoA12 VAL 65 HB 0.02 -0.01 0.09 -0.04 2.12 2.17 1nhoA12 VAL 65 HG13 -0.00 0.03 0.05 -0.04 0.97 1.00 1nhoA12 VAL 65 HG23 -0.00 -0.00 -0.15 -0.04 0.95 0.76 1nhoA12 ARG 66 H 0.03 0.35 0.27 -0.55 8.46 8.56 1nhoA12 ARG 66 HA 0.06 -0.02 1.02 -0.75 4.34 4.65 1nhoA12 ARG 66 HB2 -0.05 0.01 -0.35 -0.04 1.90 1.47 1nhoA12 ARG 66 HB3 -0.01 0.20 0.07 -0.04 1.80 2.02 1nhoA12 ARG 66 HG2 -0.05 -0.02 -0.10 -0.04 1.67 1.45 1nhoA12 ARG 66 HG3 0.08 0.15 -1.04 -0.04 1.67 0.82 1nhoA12 ARG 66 HD2 -0.59 -0.06 -0.11 -0.04 3.22 2.43 1nhoA12 ARG 66 HD3 -0.14 -0.07 -0.16 -0.04 3.22 2.81 1nhoA12 PHE 67 H 0.44 0.59 0.37 -0.55 8.34 9.19 1nhoA12 PHE 67 HA 0.07 0.18 0.78 -0.75 4.62 4.90 1nhoA12 PHE 67 HB2 0.02 0.04 0.11 -0.04 3.15 3.28 1nhoA12 PHE 67 HB3 0.03 -0.04 -0.24 -0.04 3.06 2.77 1nhoA12 PHE 67 HD2 0.06 -0.11 0.04 -0.04 7.28 7.23 1nhoA12 PHE 67 HE2 0.07 -0.03 -0.12 -0.04 7.38 7.25 1nhoA12 PHE 67 HZ 0.06 -0.01 -0.04 -0.04 7.32 7.29 1nhoA12 VAL 68 H -0.41 0.17 0.17 -0.55 8.24 7.62 1nhoA12 VAL 68 HA -0.16 0.14 0.82 -0.75 4.13 4.17 1nhoA12 VAL 68 HB -0.39 -0.02 0.24 -0.04 2.12 1.91 1nhoA12 VAL 68 HG13 -0.21 0.04 0.01 -0.04 0.97 0.77 1nhoA12 VAL 68 HG23 -0.33 -0.01 -0.02 -0.04 0.95 0.56 1nhoA12 GLY 69 H -0.16 0.61 0.50 -0.55 8.43 8.83 1nhoA12 GLY 69 HA2 -0.17 0.00 0.58 -0.51 4.01 3.91 1nhoA12 GLY 69 HA3 0.24 0.02 0.21 -0.51 4.01 3.97 1nhoA12 ALA 70 H 0.00 0.13 0.06 -0.55 8.40 8.04 1nhoA12 ALA 70 HA 0.03 0.12 0.73 -0.75 4.34 4.47 1nhoA12 ALA 70 HB3 -0.00 0.02 0.18 -0.04 1.41 1.56 1nhoA12 PRO 71 HA 0.04 0.21 0.48 -0.51 4.44 4.66 1nhoA12 PRO 71 HB2 0.03 0.00 0.19 -0.04 2.28 2.46 1nhoA12 PRO 71 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 1nhoA12 PRO 71 HG2 0.03 0.03 0.01 -0.04 2.03 2.05 1nhoA12 PRO 71 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1nhoA12 PRO 71 HD2 0.02 0.00 0.20 -0.04 3.68 3.86 1nhoA12 PRO 71 HD3 0.01 0.16 0.21 -0.04 3.65 3.98 1nhoA12 SER 72 H 0.12 0.08 -1.21 -0.55 8.46 6.90 1nhoA12 SER 72 HA 0.12 0.14 0.64 -0.75 4.49 4.64 1nhoA12 SER 72 HB2 0.19 -0.10 0.02 -0.04 3.95 4.02 1nhoA12 SER 72 HB3 0.38 -0.01 0.12 -0.04 3.93 4.37 1nhoA12 ARG 73 H 0.09 0.35 -0.02 -0.55 8.46 8.33 1nhoA12 ARG 73 HA 0.10 0.21 0.50 -0.75 4.34 4.41 1nhoA12 ARG 73 HB2 0.07 -0.46 0.14 -0.04 1.90 1.61 1nhoA12 ARG 73 HB3 0.08 0.18 0.13 -0.04 1.80 2.15 1nhoA12 ARG 73 HG2 0.07 -0.26 0.26 -0.04 1.67 1.71 1nhoA12 ARG 73 HG3 0.05 -0.01 0.07 -0.04 1.67 1.73 1nhoA12 ARG 73 HD2 0.04 0.02 0.04 -0.04 3.22 3.27 1nhoA12 ARG 73 HD3 0.06 0.09 -0.01 -0.04 3.22 3.32 1nhoA12 GLU 74 H 0.10 0.20 0.06 -0.55 8.60 8.42 1nhoA12 GLU 74 HA 0.25 0.01 0.38 -0.75 4.29 4.18 1nhoA12 GLU 74 HB2 0.12 0.01 0.14 -0.04 2.09 2.31 1nhoA12 GLU 74 HB3 0.23 0.09 -0.09 -0.04 1.99 2.18 1nhoA12 GLU 74 HG2 0.25 0.08 -0.01 -0.04 2.34 2.62 1nhoA12 GLU 74 HG3 0.05 -0.04 0.11 -0.04 2.34 2.42 1nhoA12 GLU 75 H 0.09 0.06 -1.08 -0.55 8.60 7.13 1nhoA12 GLU 75 HA -0.13 0.05 0.26 -0.75 4.29 3.72 1nhoA12 GLU 75 HB2 -0.07 0.33 0.05 -0.04 2.09 2.35 1nhoA12 GLU 75 HB3 -1.06 -0.00 -0.09 -0.04 1.99 0.80 1nhoA12 GLU 75 HG2 0.73 0.06 -0.00 -0.04 2.34 3.09 1nhoA12 GLU 75 HG3 0.16 0.02 -0.02 -0.04 2.34 2.45 1nhoA12 LEU 76 H -0.05 0.58 -0.10 -0.55 8.37 8.24 1nhoA12 LEU 76 HA -0.14 0.05 0.38 -0.75 4.35 3.89 1nhoA12 LEU 76 HB2 0.04 0.06 0.07 -0.04 1.64 1.77 1nhoA12 LEU 76 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 1nhoA12 LEU 76 HG -0.05 0.02 0.03 -0.04 1.64 1.61 1nhoA12 LEU 76 HD13 0.07 -0.06 -0.02 -0.04 0.93 0.87 1nhoA12 LEU 76 HD23 -0.01 0.11 -0.11 -0.04 0.89 0.83 1nhoA12 PHE 77 H 0.16 0.16 -0.34 -0.55 8.34 7.76 1nhoA12 PHE 77 HA -0.01 -0.02 0.40 -0.75 4.62 4.23 1nhoA12 PHE 77 HB2 -0.00 0.07 0.21 -0.04 3.15 3.39 1nhoA12 PHE 77 HB3 -0.01 -0.15 0.23 -0.04 3.06 3.08 1nhoA12 PHE 77 HD2 -0.00 -0.06 0.03 -0.04 7.28 7.21 1nhoA12 PHE 77 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.26 1nhoA12 PHE 77 HZ 0.00 0.02 -0.06 -0.04 7.32 7.23 1nhoA12 GLU 78 H -0.53 0.48 -0.29 -0.55 8.60 7.71 1nhoA12 GLU 78 HA -0.97 0.07 0.57 -0.75 4.29 3.21 1nhoA12 GLU 78 HB2 -0.83 -0.04 0.02 -0.04 2.09 1.20 1nhoA12 GLU 78 HB3 -0.37 0.10 0.07 -0.04 1.99 1.75 1nhoA12 GLU 78 HG2 -0.21 0.01 -0.09 -0.04 2.34 2.01 1nhoA12 GLU 78 HG3 -0.34 -0.01 0.08 -0.04 2.34 2.03 1nhoA12 ALA 79 H -0.27 0.45 -0.13 -0.55 8.40 7.91 1nhoA12 ALA 79 HA -0.15 0.06 0.48 -0.75 4.34 3.97 1nhoA12 ALA 79 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 1nhoA12 ILE 80 H -0.11 0.50 -0.04 -0.55 8.25 8.06 1nhoA12 ILE 80 HA -0.02 0.31 0.55 -0.75 4.18 4.26 1nhoA12 ILE 80 HB 0.01 0.01 0.17 -0.04 1.89 2.03 1nhoA12 ILE 80 HG12 0.02 -0.21 -0.11 -0.04 1.49 1.14 1nhoA12 ILE 80 HG13 0.02 -0.05 -0.08 -0.04 1.21 1.06 1nhoA12 ILE 80 HG23 0.06 -0.00 -0.01 -0.04 0.93 0.94 1nhoA12 ILE 80 HD13 -0.04 0.03 0.21 -0.04 0.88 1.05 1nhoA12 ASN 81 H -0.11 0.23 -0.32 -0.55 8.53 7.78 1nhoA12 ASN 81 HA -0.02 0.10 0.46 -0.75 4.76 4.55 1nhoA12 ASN 81 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.89 1nhoA12 ASN 81 HB3 -0.09 0.14 0.18 -0.04 2.79 2.98 1nhoA12 ASN 81 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.90 1nhoA12 ASN 81 HD22 -0.07 -0.02 -0.09 -0.04 7.74 7.51 1nhoA12 ASP 82 H -0.12 0.29 -0.45 -0.55 8.40 7.58 1nhoA12 ASP 82 HA -0.06 -0.03 0.34 -0.75 4.63 4.13 1nhoA12 ASP 82 HB2 -0.08 -0.09 0.09 -0.04 2.71 2.59 1nhoA12 ASP 82 HB3 -0.11 0.19 0.31 -0.04 2.70 3.04 1nhoA12 GLU 83 H -0.05 0.19 -0.43 -0.55 8.60 7.76 1nhoA12 GLU 83 HA -0.03 -0.07 0.35 -0.75 4.29 3.78 1nhoA12 GLU 83 HB2 -0.03 -0.04 0.23 -0.04 2.09 2.21 1nhoA12 GLU 83 HB3 -0.02 -0.01 0.45 -0.04 1.99 2.37 1nhoA12 GLU 83 HG2 -0.00 -0.11 -0.17 -0.04 2.34 2.02 1nhoA12 GLU 83 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1nhoA12 MET 84 H -0.02 0.58 0.10 -0.55 8.47 8.58 1nhoA12 MET 84 HA -0.05 0.06 0.47 -0.75 4.52 4.25 1nhoA12 MET 84 HB2 -0.13 -0.02 0.16 -0.04 2.15 2.11 1nhoA12 MET 84 HB3 0.01 0.11 0.24 -0.04 2.03 2.35 1nhoA12 MET 84 HG2 -0.03 -0.02 0.13 -0.04 2.63 2.66 1nhoA12 MET 84 HG3 -0.09 0.03 -0.53 -0.04 2.56 1.92 1nhoA12 MET 84 HE3 0.01 -0.05 -0.04 -0.04 2.10 1.98 1nhoA12 GLU 85 H -0.05 0.13 -0.76 -0.55 8.60 7.38 1nhoA12 GLU 85 HA -0.06 0.12 0.58 -0.75 4.29 4.18 1nhoA12 GLU 85 HB2 -0.05 0.02 -0.06 -0.04 2.09 1.96 1nhoA12 GLU 85 HB3 -0.04 -0.11 0.05 -0.04 1.99 1.84 1nhoA12 GLU 85 HG2 -0.09 0.09 -0.17 -0.04 2.34 2.13 1nhoA12 GLU 85 HG3 -0.05 -0.11 -0.03 -0.04 2.34 2.11