============================================================================= 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 6 1.000 24.073 -41.778 54.030 -99.200 -91.000 TYR 19 0.840 11.039 -42.830 39.130 -99.200 -91.000 TRP 21 1.040 19.531 -39.564 32.180 -99.200 -91.000 TRP6 21 1.020 20.860 -37.718 31.555 -99.200 -91.000 PHE 37 1.000 11.406 -39.321 11.670 -99.200 -91.000 PHE 40 1.000 18.072 -34.281 9.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nh4A15 PRO 6 HA 0.01 0.06 0.19 -0.51 4.44 4.19 1nh4A15 ALA 7 H 0.01 0.24 0.14 -0.55 8.40 8.25 1nh4A15 ALA 7 HA 0.04 0.16 0.53 -0.75 4.34 4.31 1nh4A15 ALA 7 HB3 0.01 0.06 0.11 -0.04 1.41 1.54 1nh4A15 LYS 8 H 0.03 0.11 -0.03 -0.55 8.42 7.97 1nh4A15 LYS 8 HA 0.08 0.13 0.38 -0.75 4.32 4.15 1nh4A15 LYS 8 HB2 0.02 0.05 0.11 -0.04 1.87 2.02 1nh4A15 LYS 8 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1nh4A15 LYS 8 HG2 0.05 0.01 -0.20 -0.04 1.46 1.28 1nh4A15 LYS 8 HG3 0.05 0.03 0.04 -0.04 1.46 1.54 1nh4A15 LYS 8 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 1nh4A15 LYS 8 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1nh4A15 LYS 8 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1nh4A15 LYS 8 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 1nh4A15 ALA 9 H 0.04 0.08 -0.40 -0.55 8.40 7.57 1nh4A15 ALA 9 HA 0.04 0.11 0.45 -0.75 4.34 4.19 1nh4A15 ALA 9 HB3 0.02 0.06 0.04 -0.04 1.41 1.50 1nh4A15 ALA 10 H 0.06 0.19 -0.26 -0.55 8.40 7.84 1nh4A15 ALA 10 HA 0.03 0.08 0.48 -0.75 4.34 4.17 1nh4A15 ALA 10 HB3 0.06 0.04 0.16 -0.04 1.41 1.62 1nh4A15 PHE 11 H 0.18 0.84 0.06 -0.55 8.34 8.88 1nh4A15 PHE 11 HA 0.00 0.08 0.52 -0.75 4.62 4.46 1nh4A15 PHE 11 HB2 0.00 -0.01 0.09 -0.04 3.15 3.19 1nh4A15 PHE 11 HB3 0.00 0.02 0.11 -0.04 3.06 3.15 1nh4A15 PHE 11 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.18 1nh4A15 PHE 11 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 1nh4A15 PHE 11 HZ -0.00 0.03 -0.01 -0.04 7.32 7.29 1nh4A15 ASP 12 H 0.14 0.52 -0.08 -0.55 8.40 8.44 1nh4A15 ASP 12 HA -0.05 0.06 0.49 -0.75 4.63 4.37 1nh4A15 ASP 12 HB2 0.10 0.05 0.18 -0.04 2.71 2.99 1nh4A15 ASP 12 HB3 0.04 -0.03 0.16 -0.04 2.70 2.83 1nh4A15 SER 13 H 0.01 0.44 -0.27 -0.55 8.46 8.10 1nh4A15 SER 13 HA -0.01 0.00 0.46 -0.75 4.49 4.19 1nh4A15 SER 13 HB2 0.01 0.02 0.23 -0.04 3.95 4.16 1nh4A15 SER 13 HB3 0.00 -0.02 0.26 -0.04 3.93 4.13 1nh4A15 LEU 14 H -0.05 0.46 -0.24 -0.55 8.37 7.99 1nh4A15 LEU 14 HA -0.04 0.01 0.47 -0.75 4.35 4.03 1nh4A15 LEU 14 HB2 -0.04 0.10 0.19 -0.04 1.64 1.86 1nh4A15 LEU 14 HB3 -0.14 0.07 0.19 -0.04 1.64 1.72 1nh4A15 LEU 14 HG -0.09 -0.03 -0.19 -0.04 1.64 1.30 1nh4A15 LEU 14 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 1nh4A15 LEU 14 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1nh4A15 GLN 15 H -0.23 0.50 -0.17 -0.55 8.47 8.02 1nh4A15 GLN 15 HA -0.18 0.02 0.37 -0.75 4.36 3.81 1nh4A15 GLN 15 HB2 -0.50 0.11 0.18 -0.04 2.15 1.89 1nh4A15 GLN 15 HB3 -0.19 0.09 0.15 -0.04 2.02 2.03 1nh4A15 GLN 15 HG2 -0.10 -0.02 -0.15 -0.04 2.40 2.09 1nh4A15 GLN 15 HG3 -0.17 -0.02 0.06 -0.04 2.39 2.21 1nh4A15 GLN 15 HE21 -0.05 -0.00 -0.01 -0.04 6.97 6.87 1nh4A15 GLN 15 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1nh4A15 ALA 16 H -0.08 0.44 -0.38 -0.55 8.40 7.84 1nh4A15 ALA 16 HA -0.03 0.04 0.52 -0.75 4.34 4.11 1nh4A15 ALA 16 HB3 -0.01 0.04 0.13 -0.04 1.41 1.52 1nh4A15 SER 17 H -0.03 0.69 0.03 -0.55 8.46 8.62 1nh4A15 SER 17 HA 0.02 0.00 0.44 -0.75 4.49 4.20 1nh4A15 SER 17 HB2 -0.02 0.03 0.27 -0.04 3.95 4.20 1nh4A15 SER 17 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.89 1nh4A15 ALA 18 H -0.03 0.87 0.03 -0.55 8.40 8.73 1nh4A15 ALA 18 HA 0.01 0.02 0.46 -0.75 4.34 4.06 1nh4A15 ALA 18 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1nh4A15 THR 19 H -0.02 0.26 -0.52 -0.55 8.28 7.45 1nh4A15 THR 19 HA -0.02 0.02 0.54 -0.75 4.39 4.17 1nh4A15 THR 19 HB -0.03 -0.08 0.37 -0.04 4.32 4.54 1nh4A15 THR 19 HG23 -0.03 -0.04 -0.07 -0.04 1.22 1.03 1nh4A15 GLU 20 H 0.02 1.18 0.18 -0.55 8.60 9.43 1nh4A15 GLU 20 HA 0.01 0.01 0.46 -0.75 4.29 4.01 1nh4A15 GLU 20 HB2 0.10 0.09 0.19 -0.04 2.09 2.44 1nh4A15 GLU 20 HB3 0.17 -0.07 0.03 -0.04 1.99 2.08 1nh4A15 GLU 20 HG2 0.02 -0.05 0.07 -0.04 2.34 2.33 1nh4A15 GLU 20 HG3 0.02 0.10 0.16 -0.04 2.34 2.58 1nh4A15 MET 21 H 0.11 0.59 -0.16 -0.55 8.47 8.46 1nh4A15 MET 21 HA 0.49 0.00 0.46 -0.75 4.52 4.72 1nh4A15 MET 21 HB2 0.05 0.10 0.18 -0.04 2.15 2.44 1nh4A15 MET 21 HB3 0.06 0.06 0.14 -0.04 2.03 2.25 1nh4A15 MET 21 HG2 0.07 -0.05 -0.13 -0.04 2.63 2.48 1nh4A15 MET 21 HG3 -0.01 -0.04 0.07 -0.04 2.56 2.54 1nh4A15 MET 21 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 1nh4A15 ILE 22 H 0.07 0.39 -0.43 -0.55 8.25 7.73 1nh4A15 ILE 22 HA 0.08 -0.03 0.42 -0.75 4.18 3.90 1nh4A15 ILE 22 HB 0.02 0.30 0.28 -0.04 1.89 2.45 1nh4A15 ILE 22 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 1nh4A15 ILE 22 HG13 0.04 -0.06 0.12 -0.04 1.21 1.27 1nh4A15 ILE 22 HG23 -0.01 0.40 0.08 -0.04 0.93 1.36 1nh4A15 ILE 22 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.83 1nh4A15 GLY 23 H 0.05 0.39 -0.47 -0.55 8.43 7.85 1nh4A15 GLY 23 HA2 0.06 0.02 0.49 -0.51 4.01 4.08 1nh4A15 GLY 23 HA3 -0.06 0.11 0.31 -0.51 4.01 3.87 1nh4A15 TYR 24 H 0.16 0.37 -0.21 -0.55 8.29 8.05 1nh4A15 TYR 24 HA 0.05 0.03 0.47 -0.75 4.56 4.35 1nh4A15 TYR 24 HB2 0.03 0.27 0.28 -0.04 3.06 3.60 1nh4A15 TYR 24 HB3 0.02 -0.05 0.03 -0.04 2.98 2.94 1nh4A15 TYR 24 HD2 0.02 -0.03 0.10 -0.04 7.15 7.20 1nh4A15 TYR 24 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 1nh4A15 ALA 25 H 0.20 0.51 -0.06 -0.55 8.40 8.50 1nh4A15 ALA 25 HA 0.10 0.02 0.43 -0.75 4.34 4.14 1nh4A15 ALA 25 HB3 0.12 0.05 0.11 -0.04 1.41 1.65 1nh4A15 TRP 26 H 0.28 0.48 -0.15 -0.55 7.97 8.04 1nh4A15 TRP 26 HA 0.00 0.01 0.44 -0.75 4.62 4.32 1nh4A15 TRP 26 HB2 -0.00 0.07 0.16 -0.04 3.23 3.41 1nh4A15 TRP 26 HB3 -0.02 0.11 0.17 -0.04 3.23 3.45 1nh4A15 TRP 26 HD1 -0.03 0.04 -0.11 -0.04 7.22 7.08 1nh4A15 TRP 26 HE1 -0.02 0.01 -0.02 -0.04 10.20 10.13 1nh4A15 TRP 26 HE3 -0.00 -0.00 0.03 -0.04 7.59 7.58 1nh4A15 TRP 26 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.41 1nh4A15 TRP 26 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.10 1nh4A15 TRP 26 HH2 -0.01 0.01 0.00 -0.04 7.19 7.16 1nh4A15 ALA 27 H 0.17 0.56 -0.20 -0.55 8.40 8.38 1nh4A15 ALA 27 HA -0.05 0.02 0.46 -0.75 4.34 4.02 1nh4A15 ALA 27 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 1nh4A15 MET 28 H 0.04 0.83 -0.00 -0.55 8.47 8.80 1nh4A15 MET 28 HA -0.01 0.03 0.51 -0.75 4.52 4.29 1nh4A15 MET 28 HB2 0.06 0.04 0.15 -0.04 2.15 2.36 1nh4A15 MET 28 HB3 0.04 0.02 0.21 -0.04 2.03 2.26 1nh4A15 MET 28 HG2 -0.00 -0.04 -0.17 -0.04 2.63 2.37 1nh4A15 MET 28 HG3 0.01 -0.02 0.05 -0.04 2.56 2.56 1nh4A15 MET 28 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1nh4A15 VAL 29 H -0.04 0.92 0.08 -0.55 8.24 8.66 1nh4A15 VAL 29 HA -0.07 -0.01 0.48 -0.75 4.13 3.77 1nh4A15 VAL 29 HB -0.12 0.08 0.20 -0.04 2.12 2.24 1nh4A15 VAL 29 HG13 -0.11 -0.02 -0.11 -0.04 0.97 0.69 1nh4A15 VAL 29 HG23 0.01 -0.00 0.09 -0.04 0.95 1.00 1nh4A15 VAL 30 H -0.37 0.66 -0.09 -0.55 8.24 7.89 1nh4A15 VAL 30 HA -0.47 -0.02 0.43 -0.75 4.13 3.32 1nh4A15 VAL 30 HB -0.48 0.10 0.25 -0.04 2.12 1.94 1nh4A15 VAL 30 HG13 -0.33 -0.03 -0.08 -0.04 0.97 0.49 1nh4A15 VAL 30 HG23 -1.98 -0.01 0.14 -0.04 0.95 -0.95 1nh4A15 VAL 31 H -0.17 0.48 -0.36 -0.55 8.24 7.64 1nh4A15 VAL 31 HA -0.10 0.02 0.56 -0.75 4.13 3.86 1nh4A15 VAL 31 HB -0.06 0.12 0.26 -0.04 2.12 2.40 1nh4A15 VAL 31 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.79 1nh4A15 VAL 31 HG23 -0.06 0.04 0.11 -0.04 0.95 1.00 1nh4A15 ILE 32 H -0.08 0.86 0.06 -0.55 8.25 8.53 1nh4A15 ILE 32 HA -0.04 0.01 0.48 -0.75 4.18 3.88 1nh4A15 ILE 32 HB -0.06 0.01 0.26 -0.04 1.89 2.07 1nh4A15 ILE 32 HG12 -0.02 -0.06 0.07 -0.04 1.49 1.44 1nh4A15 ILE 32 HG13 -0.04 0.22 0.21 -0.04 1.21 1.56 1nh4A15 ILE 32 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 1nh4A15 ILE 32 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.69 1nh4A15 VAL 33 H -0.10 0.95 0.08 -0.55 8.24 8.62 1nh4A15 VAL 33 HA -0.05 0.04 0.54 -0.75 4.13 3.91 1nh4A15 VAL 33 HB -0.14 0.11 0.13 -0.04 2.12 2.17 1nh4A15 VAL 33 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 1nh4A15 VAL 33 HG23 -0.07 -0.02 0.06 -0.04 0.95 0.88 1nh4A15 GLY 34 H -0.14 0.40 -0.10 -0.55 8.43 8.05 1nh4A15 GLY 34 HA2 -0.08 0.03 0.53 -0.51 4.01 3.99 1nh4A15 GLY 34 HA3 -0.12 0.20 0.43 -0.51 4.01 4.02 1nh4A15 ALA 35 H -0.08 0.24 0.14 -0.55 8.40 8.15 1nh4A15 ALA 35 HA -0.05 -0.00 0.52 -0.75 4.34 4.05 1nh4A15 ALA 35 HB3 -0.05 0.07 0.20 -0.04 1.41 1.59 1nh4A15 THR 36 H -0.05 0.45 0.14 -0.55 8.28 8.27 1nh4A15 THR 36 HA -0.02 -0.02 0.47 -0.75 4.39 4.06 1nh4A15 THR 36 HB -0.03 1.54 0.58 -0.04 4.32 6.36 1nh4A15 THR 36 HG23 -0.01 -0.05 -0.06 -0.04 1.22 1.06 1nh4A15 ILE 37 H -0.04 0.32 -0.14 -0.55 8.25 7.85 1nh4A15 ILE 37 HA -0.01 -0.01 0.52 -0.75 4.18 3.93 1nh4A15 ILE 37 HB -0.04 1.53 0.45 -0.04 1.89 3.79 1nh4A15 ILE 37 HG12 -0.02 -0.06 0.07 -0.04 1.49 1.45 1nh4A15 ILE 37 HG13 -0.03 -0.01 0.17 -0.04 1.21 1.31 1nh4A15 ILE 37 HG23 -0.02 -0.05 -0.05 -0.04 0.93 0.77 1nh4A15 ILE 37 HD13 -0.03 -0.06 0.07 -0.04 0.88 0.82 1nh4A15 GLY 38 H -0.03 0.15 -0.54 -0.55 8.43 7.46 1nh4A15 GLY 38 HA2 -0.02 -0.07 0.50 -0.51 4.01 3.91 1nh4A15 GLY 38 HA3 -0.03 0.42 0.49 -0.51 4.01 4.39 1nh4A15 ILE 39 H -0.01 0.68 -0.14 -0.55 8.25 8.23 1nh4A15 ILE 39 HA 0.02 -0.03 0.43 -0.75 4.18 3.84 1nh4A15 ILE 39 HB 0.00 0.11 0.23 -0.04 1.89 2.19 1nh4A15 ILE 39 HG12 -0.04 0.29 0.34 -0.04 1.49 2.04 1nh4A15 ILE 39 HG13 -0.04 -0.14 0.03 -0.04 1.21 1.02 1nh4A15 ILE 39 HG23 0.01 -0.04 -0.08 -0.04 0.93 0.77 1nh4A15 ILE 39 HD13 -0.09 -0.04 0.05 -0.04 0.88 0.75 1nh4A15 LYS 40 H 0.03 0.46 -0.33 -0.55 8.42 8.02 1nh4A15 LYS 40 HA 0.06 -0.01 0.42 -0.75 4.32 4.04 1nh4A15 LYS 40 HB2 0.02 0.14 0.19 -0.04 1.87 2.18 1nh4A15 LYS 40 HB3 0.02 0.18 0.16 -0.04 1.79 2.12 1nh4A15 LYS 40 HG2 0.03 -0.06 -0.17 -0.04 1.46 1.22 1nh4A15 LYS 40 HG3 0.03 -0.05 0.06 -0.04 1.46 1.46 1nh4A15 LYS 40 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 1nh4A15 LYS 40 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1nh4A15 LYS 40 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1nh4A15 LYS 40 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.95 1nh4A15 LEU 41 H 0.05 0.50 -0.26 -0.55 8.37 8.12 1nh4A15 LEU 41 HA 0.07 -0.03 0.41 -0.75 4.35 4.04 1nh4A15 LEU 41 HB2 0.01 0.09 0.19 -0.04 1.64 1.90 1nh4A15 LEU 41 HB3 0.03 0.24 0.15 -0.04 1.64 2.02 1nh4A15 LEU 41 HG -0.03 -0.06 -0.06 -0.04 1.64 1.45 1nh4A15 LEU 41 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 1nh4A15 LEU 41 HD23 -0.13 0.00 0.02 -0.04 0.89 0.74 1nh4A15 PHE 42 H 0.21 0.43 -0.46 -0.55 8.34 7.97 1nh4A15 PHE 42 HA 0.12 0.01 0.43 -0.75 4.62 4.43 1nh4A15 PHE 42 HB2 0.02 0.01 0.16 -0.04 3.15 3.30 1nh4A15 PHE 42 HB3 0.03 0.29 0.22 -0.04 3.06 3.56 1nh4A15 PHE 42 HD2 0.04 0.01 -0.05 -0.04 7.28 7.24 1nh4A15 PHE 42 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 1nh4A15 PHE 42 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1nh4A15 LYS 43 H 0.18 0.43 -0.07 -0.55 8.42 8.41 1nh4A15 LYS 43 HA -0.04 0.06 0.50 -0.75 4.32 4.08 1nh4A15 LYS 43 HB2 0.07 0.15 0.22 -0.04 1.87 2.27 1nh4A15 LYS 43 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 1nh4A15 LYS 43 HG2 0.13 -0.02 0.04 -0.04 1.46 1.57 1nh4A15 LYS 43 HG3 0.19 0.08 0.07 -0.04 1.46 1.77 1nh4A15 LYS 43 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 1nh4A15 LYS 43 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1nh4A15 LYS 43 HE2 0.08 -0.01 -0.00 -0.04 2.99 3.01 1nh4A15 LYS 43 HE3 0.08 0.02 -0.02 -0.04 2.99 3.02 1nh4A15 LYS 44 H 0.06 0.62 0.01 -0.55 8.42 8.55 1nh4A15 LYS 44 HA 0.00 0.07 0.50 -0.75 4.32 4.14 1nh4A15 LYS 44 HB2 0.07 0.02 0.13 -0.04 1.87 2.04 1nh4A15 LYS 44 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.78 1nh4A15 LYS 44 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 1nh4A15 LYS 44 HG3 0.03 0.05 0.02 -0.04 1.46 1.52 1nh4A15 LYS 44 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1nh4A15 LYS 44 HD3 0.04 0.00 -0.11 -0.04 1.68 1.57 1nh4A15 LYS 44 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1nh4A15 LYS 44 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1nh4A15 PHE 45 H 0.14 0.91 0.08 -0.55 8.34 8.92 1nh4A15 PHE 45 HA -0.04 0.03 0.50 -0.75 4.62 4.36 1nh4A15 PHE 45 HB2 -0.01 -0.09 0.14 -0.04 3.15 3.14 1nh4A15 PHE 45 HB3 -0.04 0.06 0.13 -0.04 3.06 3.16 1nh4A15 PHE 45 HD2 -0.03 0.00 -0.07 -0.04 7.28 7.13 1nh4A15 PHE 45 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.28 1nh4A15 PHE 45 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.23 1nh4A15 THR 46 H -0.08 0.41 -0.13 -0.55 8.28 7.93 1nh4A15 THR 46 HA -0.30 0.01 0.50 -0.75 4.39 3.85 1nh4A15 THR 46 HB -0.67 0.14 0.29 -0.04 4.32 4.04 1nh4A15 THR 46 HG23 -0.47 -0.04 -0.06 -0.04 1.22 0.60 1nh4A15 SER 47 H -0.15 0.28 -0.25 -0.55 8.46 7.79 1nh4A15 SER 47 HA -0.11 -0.00 0.51 -0.75 4.49 4.14 1nh4A15 SER 47 HB2 -0.06 -0.19 0.22 -0.04 3.95 3.87 1nh4A15 SER 47 HB3 -0.05 0.22 0.33 -0.04 3.93 4.38 1nh4A15 LYS 48 H -0.10 0.25 -0.37 -0.55 8.42 7.65 1nh4A15 LYS 48 HA -0.07 -0.04 0.31 -0.75 4.32 3.77 1nh4A15 LYS 48 HB2 -0.07 0.41 0.35 -0.04 1.87 2.52 1nh4A15 LYS 48 HB3 -0.06 -0.16 0.10 -0.04 1.79 1.62 1nh4A15 LYS 48 HG2 -0.03 -0.10 0.18 -0.04 1.46 1.47 1nh4A15 LYS 48 HG3 -0.01 -0.16 0.06 -0.04 1.46 1.31 1nh4A15 LYS 48 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.61 1nh4A15 LYS 48 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.60 1nh4A15 LYS 48 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1nh4A15 LYS 48 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1nh4A15 ALA 49 H -0.26 0.17 -0.44 -0.55 8.40 7.32 1nh4A15 ALA 49 HA -0.22 0.04 -0.07 -0.75 4.34 3.34