============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 6 1.000 22.517 40.121 77.212 -99.200 -91.000 PHE 12 1.000 32.192 50.959 70.342 -99.200 -91.000 TYR 13 0.840 39.862 51.402 62.377 -99.200 -91.000 TYR 15 0.840 42.410 55.956 64.564 -99.200 -91.000 HIS 16 0.900 41.224 54.359 72.514 -99.200 -91.000 PHE 29 1.000 40.748 49.529 70.368 -99.200 -91.000 HIS 53 0.900 17.195 53.684 76.187 -99.200 -91.000 TYR 54 0.840 18.211 47.567 74.977 -99.200 -91.000 PHE 58 1.000 26.370 51.390 70.437 -99.200 -91.000 HIS 75 0.900 42.882 55.747 81.392 -99.200 -91.000 TYR 88 0.840 22.804 55.273 82.857 -99.200 -91.000 HIS 108 0.900 48.939 32.363 62.212 -99.200 -91.000 TYR 109 0.840 46.877 36.983 67.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nm3A1 MET 1 HA 0.01 -0.14 0.24 -0.75 4.52 3.88 2nm3A1 MET 1 HB2 0.01 0.03 0.07 -0.04 2.15 2.21 2nm3A1 MET 1 HB3 0.01 0.03 0.07 -0.04 2.03 2.10 2nm3A1 MET 1 HG2 0.01 -0.02 0.05 -0.04 2.63 2.63 2nm3A1 MET 1 HG3 0.01 0.04 -0.02 -0.04 2.56 2.55 2nm3A1 MET 1 HE3 0.02 0.11 -0.30 -0.04 2.10 1.89 2nm3A1 GLN 2 H 0.01 0.04 0.11 -0.55 8.47 8.08 2nm3A1 GLN 2 HA 0.02 0.30 0.93 -0.75 4.36 4.85 2nm3A1 GLN 2 HB2 0.01 -0.05 0.05 -0.04 2.15 2.13 2nm3A1 GLN 2 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 2nm3A1 GLN 2 HG2 0.01 0.04 -0.07 -0.04 2.40 2.34 2nm3A1 GLN 2 HG3 0.01 0.03 -0.21 -0.04 2.39 2.19 2nm3A1 GLN 2 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2nm3A1 GLN 2 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2nm3A1 ASP 3 H 0.02 0.00 -0.02 -0.55 8.40 7.85 2nm3A1 ASP 3 HA 0.04 0.06 0.46 -0.75 4.63 4.44 2nm3A1 ASP 3 HB2 0.02 0.29 0.25 -0.04 2.71 3.23 2nm3A1 ASP 3 HB3 0.03 0.04 0.13 -0.04 2.70 2.86 2nm3A1 THR 4 H 0.07 0.17 0.29 -0.55 8.28 8.26 2nm3A1 THR 4 HA 0.06 0.30 1.11 -0.75 4.39 5.10 2nm3A1 THR 4 HB 0.12 -0.03 -0.00 -0.04 4.32 4.37 2nm3A1 THR 4 HG23 0.05 0.02 -0.32 -0.04 1.22 0.93 2nm3A1 ILE 5 H 0.06 0.59 0.37 -0.55 8.25 8.72 2nm3A1 ILE 5 HA -0.06 0.13 0.82 -0.75 4.18 4.31 2nm3A1 ILE 5 HB 0.00 -0.04 0.15 -0.04 1.89 1.97 2nm3A1 ILE 5 HG12 -0.02 0.06 -0.03 -0.04 1.49 1.46 2nm3A1 ILE 5 HG13 -0.00 -0.01 -0.11 -0.04 1.21 1.05 2nm3A1 ILE 5 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 2nm3A1 ILE 5 HD13 -0.04 -0.01 0.03 -0.04 0.88 0.81 2nm3A1 PHE 6 H -0.55 0.22 0.19 -0.55 8.34 7.64 2nm3A1 PHE 6 HA 0.01 0.39 1.40 -0.75 4.62 5.67 2nm3A1 PHE 6 HB2 0.00 0.01 -0.05 -0.04 3.15 3.07 2nm3A1 PHE 6 HB3 0.00 -0.02 -0.13 -0.04 3.06 2.87 2nm3A1 PHE 6 HD2 -0.02 -0.02 -0.22 -0.04 7.28 6.98 2nm3A1 PHE 6 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 2nm3A1 PHE 6 HZ -0.02 0.01 0.00 -0.04 7.32 7.27 2nm3A1 LEU 7 H 0.16 0.82 0.39 -0.55 8.37 9.20 2nm3A1 LEU 7 HA 0.05 0.13 0.77 -0.75 4.35 4.54 2nm3A1 LEU 7 HB2 0.13 -0.03 0.17 -0.04 1.64 1.87 2nm3A1 LEU 7 HB3 0.14 0.02 0.05 -0.04 1.64 1.81 2nm3A1 LEU 7 HG -0.04 0.09 0.01 -0.04 1.64 1.65 2nm3A1 LEU 7 HD13 0.08 -0.03 -0.20 -0.04 0.93 0.74 2nm3A1 LEU 7 HD23 0.20 0.04 -0.00 -0.04 0.89 1.09 2nm3A1 LYS 8 H 0.11 0.24 0.13 -0.55 8.42 8.34 2nm3A1 LYS 8 HA 0.09 0.12 1.01 -0.75 4.32 4.78 2nm3A1 LYS 8 HB2 0.08 0.04 0.07 -0.04 1.87 2.02 2nm3A1 LYS 8 HB3 0.02 0.03 -0.05 -0.04 1.79 1.76 2nm3A1 LYS 8 HG2 0.14 -0.03 -0.37 -0.04 1.46 1.16 2nm3A1 LYS 8 HG3 0.32 0.03 -0.14 -0.04 1.46 1.63 2nm3A1 LYS 8 HD2 -0.38 0.01 -0.10 -0.04 1.69 1.17 2nm3A1 LYS 8 HD3 -0.15 0.03 -0.07 -0.04 1.68 1.45 2nm3A1 LYS 8 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.88 2nm3A1 LYS 8 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.82 2nm3A1 GLY 9 H 0.05 0.12 0.11 -0.55 8.43 8.17 2nm3A1 GLY 9 HA2 0.03 -0.01 0.22 -0.51 4.01 3.75 2nm3A1 GLY 9 HA3 0.02 0.06 0.37 -0.51 4.01 3.94 2nm3A1 MET 10 H 0.08 0.43 -0.03 -0.55 8.47 8.41 2nm3A1 MET 10 HA -0.01 0.07 0.50 -0.75 4.52 4.32 2nm3A1 MET 10 HB2 0.22 -0.05 0.07 -0.04 2.15 2.35 2nm3A1 MET 10 HB3 -0.11 0.03 -0.02 -0.04 2.03 1.89 2nm3A1 MET 10 HG2 0.39 0.01 -0.03 -0.04 2.63 2.96 2nm3A1 MET 10 HG3 0.18 -0.02 -0.15 -0.04 2.56 2.53 2nm3A1 MET 10 HE3 0.18 0.01 -0.15 -0.04 2.10 2.10 2nm3A1 ARG 11 H -0.28 0.17 0.23 -0.55 8.46 8.02 2nm3A1 ARG 11 HA -0.10 0.44 1.24 -0.75 4.34 5.17 2nm3A1 ARG 11 HB2 -0.08 -0.04 0.13 -0.04 1.90 1.87 2nm3A1 ARG 11 HB3 -0.02 -0.01 -0.03 -0.04 1.80 1.69 2nm3A1 ARG 11 HG2 -0.01 -0.03 -0.16 -0.04 1.67 1.43 2nm3A1 ARG 11 HG3 -0.04 0.23 -0.16 -0.04 1.67 1.66 2nm3A1 ARG 11 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.13 2nm3A1 ARG 11 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2nm3A1 PHE 12 H 0.17 0.62 0.34 -0.55 8.34 8.92 2nm3A1 PHE 12 HA 0.11 0.14 0.89 -0.75 4.62 5.01 2nm3A1 PHE 12 HB2 0.07 -0.02 -0.08 -0.04 3.15 3.08 2nm3A1 PHE 12 HB3 0.06 0.11 -0.09 -0.04 3.06 3.10 2nm3A1 PHE 12 HD2 0.02 0.06 -0.11 -0.04 7.28 7.22 2nm3A1 PHE 12 HE2 -0.22 -0.02 -0.14 -0.04 7.38 6.96 2nm3A1 PHE 12 HZ -0.30 -0.04 -0.14 -0.04 7.32 6.80 2nm3A1 TYR 13 H 0.30 0.16 0.15 -0.55 8.29 8.35 2nm3A1 TYR 13 HA 0.09 0.24 1.04 -0.75 4.56 5.18 2nm3A1 TYR 13 HB2 0.04 -0.08 0.09 -0.04 3.06 3.07 2nm3A1 TYR 13 HB3 0.03 -0.00 0.14 -0.04 2.98 3.11 2nm3A1 TYR 13 HD2 -0.16 -0.05 -0.16 -0.04 7.15 6.73 2nm3A1 TYR 13 HE2 -0.19 0.08 -0.04 -0.04 6.85 6.66 2nm3A1 GLY 14 H -0.09 0.62 0.38 -0.55 8.43 8.79 2nm3A1 GLY 14 HA2 -0.07 0.20 0.80 -0.51 4.01 4.43 2nm3A1 GLY 14 HA3 -0.12 0.03 0.33 -0.51 4.01 3.74 2nm3A1 TYR 15 H -0.22 0.19 0.16 -0.55 8.29 7.87 2nm3A1 TYR 15 HA 0.03 0.21 0.94 -0.75 4.56 4.98 2nm3A1 TYR 15 HB2 -0.09 -0.11 0.10 -0.04 3.06 2.92 2nm3A1 TYR 15 HB3 -0.01 0.25 0.28 -0.04 2.98 3.46 2nm3A1 TYR 15 HD2 0.02 0.09 -0.23 -0.04 7.15 6.99 2nm3A1 TYR 15 HE2 0.15 0.08 -0.14 -0.04 6.85 6.90 2nm3A1 HIS 16 H -0.30 0.02 -0.06 -0.55 8.41 7.53 2nm3A1 HIS 16 HA 0.07 0.06 0.51 -0.75 4.63 4.51 2nm3A1 HIS 16 HB2 -0.03 -0.05 -0.09 -0.04 3.26 3.05 2nm3A1 HIS 16 HB3 -0.01 0.01 -0.07 -0.04 3.20 3.09 2nm3A1 HIS 16 HD2 -1.24 -0.04 0.01 -0.04 6.97 5.66 2nm3A1 HIS 16 HE1 -0.10 0.39 -0.26 -0.04 7.75 7.74 2nm3A1 GLY 17 H 0.17 0.62 0.29 -0.55 8.43 8.96 2nm3A1 GLY 17 HA2 0.13 0.02 0.37 -0.51 4.01 4.02 2nm3A1 GLY 17 HA3 0.13 0.16 0.89 -0.51 4.01 4.68 2nm3A1 ALA 18 H 0.06 0.10 0.20 -0.55 8.40 8.22 2nm3A1 ALA 18 HA 0.04 0.02 0.46 -0.75 4.34 4.10 2nm3A1 ALA 18 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 2nm3A1 LEU 19 H 0.03 0.04 -0.01 -0.55 8.37 7.89 2nm3A1 LEU 19 HA 0.02 0.05 0.46 -0.75 4.35 4.13 2nm3A1 LEU 19 HB2 0.02 0.03 0.14 -0.04 1.64 1.80 2nm3A1 LEU 19 HB3 0.03 -0.15 -0.00 -0.04 1.64 1.48 2nm3A1 LEU 19 HG 0.02 0.04 0.07 -0.04 1.64 1.72 2nm3A1 LEU 19 HD13 0.01 0.03 0.04 -0.04 0.93 0.97 2nm3A1 LEU 19 HD23 0.02 -0.04 0.08 -0.04 0.89 0.91 2nm3A1 SER 20 H 0.02 0.11 0.22 -0.55 8.46 8.27 2nm3A1 SER 20 HA 0.04 0.25 0.50 -0.75 4.49 4.53 2nm3A1 SER 20 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 2nm3A1 SER 20 HB3 0.02 0.07 0.14 -0.04 3.93 4.12 2nm3A1 ALA 21 H 0.03 0.09 0.05 -0.55 8.40 8.03 2nm3A1 ALA 21 HA 0.04 0.10 0.47 -0.75 4.34 4.20 2nm3A1 ALA 21 HB3 0.03 0.02 0.07 -0.04 1.41 1.50 2nm3A1 GLU 22 H 0.04 -0.05 -0.60 -0.55 8.60 7.43 2nm3A1 GLU 22 HA 0.04 0.08 0.44 -0.75 4.29 4.09 2nm3A1 GLU 22 HB2 0.03 -0.17 0.00 -0.04 2.09 1.91 2nm3A1 GLU 22 HB3 0.05 0.36 -0.09 -0.04 1.99 2.27 2nm3A1 GLU 22 HG2 0.05 0.25 -0.18 -0.04 2.34 2.43 2nm3A1 GLU 22 HG3 0.00 0.00 -0.00 -0.04 2.34 2.30 2nm3A1 ASN 23 H 0.07 0.21 -0.23 -0.55 8.53 8.04 2nm3A1 ASN 23 HA 0.16 0.37 0.47 -0.75 4.76 5.00 2nm3A1 ASN 23 HB2 0.06 -0.04 0.10 -0.04 2.88 2.95 2nm3A1 ASN 23 HB3 0.07 -0.08 0.08 -0.04 2.79 2.83 2nm3A1 ASN 23 HD21 0.09 0.33 0.03 -0.04 7.03 7.44 2nm3A1 ASN 23 HD22 0.11 0.44 0.08 -0.04 7.74 8.32 2nm3A1 GLU 24 H 0.08 0.39 -0.18 -0.55 8.60 8.34 2nm3A1 GLU 24 HA 0.05 -0.00 0.41 -0.75 4.29 3.99 2nm3A1 GLU 24 HB2 0.04 -0.08 0.08 -0.04 2.09 2.08 2nm3A1 GLU 24 HB3 0.06 0.05 0.27 -0.04 1.99 2.33 2nm3A1 GLU 24 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.30 2nm3A1 GLU 24 HG3 0.06 0.05 -0.21 -0.04 2.34 2.21 2nm3A1 ILE 25 H 0.12 0.52 0.02 -0.55 8.25 8.35 2nm3A1 ILE 25 HA 0.18 -0.04 0.38 -0.75 4.18 3.95 2nm3A1 ILE 25 HB 0.08 0.06 0.20 -0.04 1.89 2.19 2nm3A1 ILE 25 HG12 0.08 -0.05 0.03 -0.04 1.49 1.51 2nm3A1 ILE 25 HG13 0.06 -0.02 0.08 -0.04 1.21 1.29 2nm3A1 ILE 25 HG23 0.08 0.10 -0.12 -0.04 0.93 0.95 2nm3A1 ILE 25 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.85 2nm3A1 GLY 26 H 0.12 0.43 -0.07 -0.55 8.43 8.37 2nm3A1 GLY 26 HA2 -0.19 0.04 0.51 -0.51 4.01 3.86 2nm3A1 GLY 26 HA3 -0.55 0.06 0.62 -0.51 4.01 3.63 2nm3A1 GLN 27 H -0.78 0.64 0.42 -0.55 8.47 8.21 2nm3A1 GLN 27 HA -0.54 0.04 0.44 -0.75 4.36 3.55 2nm3A1 GLN 27 HB2 -0.29 -0.09 0.18 -0.04 2.15 1.91 2nm3A1 GLN 27 HB3 -0.24 0.22 -0.05 -0.04 2.02 1.91 2nm3A1 GLN 27 HG2 -0.50 0.01 -0.19 -0.04 2.40 1.67 2nm3A1 GLN 27 HG3 -0.82 0.04 -0.31 -0.04 2.39 1.27 2nm3A1 GLN 27 HE21 -0.10 -0.14 -0.05 -0.04 6.97 6.65 2nm3A1 GLN 27 HE22 -0.11 0.14 -0.15 -0.04 7.69 7.52 2nm3A1 ILE 28 H -0.27 0.13 0.19 -0.55 8.25 7.75 2nm3A1 ILE 28 HA -0.08 0.29 0.90 -0.75 4.18 4.54 2nm3A1 ILE 28 HB -0.06 -0.05 0.15 -0.04 1.89 1.89 2nm3A1 ILE 28 HG12 0.15 -0.01 -0.04 -0.04 1.49 1.54 2nm3A1 ILE 28 HG13 0.07 -0.01 -0.03 -0.04 1.21 1.20 2nm3A1 ILE 28 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 2nm3A1 ILE 28 HD13 0.17 0.01 -0.21 -0.04 0.88 0.82 2nm3A1 PHE 29 H 0.28 0.77 0.45 -0.55 8.34 9.29 2nm3A1 PHE 29 HA 0.02 0.21 1.01 -0.75 4.62 5.10 2nm3A1 PHE 29 HB2 0.16 -0.01 0.13 -0.04 3.15 3.39 2nm3A1 PHE 29 HB3 0.09 -0.02 -0.02 -0.04 3.06 3.07 2nm3A1 PHE 29 HD2 -0.00 0.04 -0.04 -0.04 7.28 7.24 2nm3A1 PHE 29 HE2 -0.06 -0.00 -0.19 -0.04 7.38 7.09 2nm3A1 PHE 29 HZ 0.06 0.21 -0.15 -0.04 7.32 7.40 2nm3A1 LYS 30 H 0.12 0.54 0.37 -0.55 8.42 8.89 2nm3A1 LYS 30 HA 0.09 0.44 1.02 -0.75 4.32 5.11 2nm3A1 LYS 30 HB2 0.05 -0.05 0.14 -0.04 1.87 1.97 2nm3A1 LYS 30 HB3 0.05 0.00 -0.05 -0.04 1.79 1.75 2nm3A1 LYS 30 HG2 0.02 0.09 -0.14 -0.04 1.46 1.39 2nm3A1 LYS 30 HG3 0.02 -0.04 -0.12 -0.04 1.46 1.28 2nm3A1 LYS 30 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.58 2nm3A1 LYS 30 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 2nm3A1 LYS 30 HE2 -0.00 0.07 -0.04 -0.04 2.99 2.97 2nm3A1 LYS 30 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2nm3A1 VAL 31 H 0.13 0.73 0.27 -0.55 8.24 8.82 2nm3A1 VAL 31 HA 0.12 0.33 1.18 -0.75 4.13 5.01 2nm3A1 VAL 31 HB 0.35 -0.03 0.02 -0.04 2.12 2.41 2nm3A1 VAL 31 HG13 0.09 -0.00 -0.16 -0.04 0.97 0.85 2nm3A1 VAL 31 HG23 0.19 -0.01 -0.29 -0.04 0.95 0.80 2nm3A1 ASP 32 H 0.07 0.66 0.39 -0.55 8.40 8.97 2nm3A1 ASP 32 HA 0.09 0.26 1.22 -0.75 4.63 5.45 2nm3A1 ASP 32 HB2 0.04 -0.04 0.14 -0.04 2.71 2.82 2nm3A1 ASP 32 HB3 0.05 0.04 0.06 -0.04 2.70 2.80 2nm3A1 VAL 33 H 0.11 0.72 0.38 -0.55 8.24 8.90 2nm3A1 VAL 33 HA 0.06 0.34 1.13 -0.75 4.13 4.91 2nm3A1 VAL 33 HB 0.10 -0.06 0.10 -0.04 2.12 2.22 2nm3A1 VAL 33 HG13 0.06 0.01 -0.20 -0.04 0.97 0.80 2nm3A1 VAL 33 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.79 2nm3A1 THR 34 H 0.06 0.62 0.32 -0.55 8.28 8.73 2nm3A1 THR 34 HA 0.13 0.24 1.08 -0.75 4.39 5.08 2nm3A1 THR 34 HB 0.05 -0.04 0.07 -0.04 4.32 4.36 2nm3A1 THR 34 HG23 0.09 0.01 -0.14 -0.04 1.22 1.14 2nm3A1 LEU 35 H 0.08 0.70 0.38 -0.55 8.37 8.99 2nm3A1 LEU 35 HA 0.04 0.27 1.03 -0.75 4.35 4.94 2nm3A1 LEU 35 HB2 0.02 -0.12 0.13 -0.04 1.64 1.63 2nm3A1 LEU 35 HB3 0.02 0.06 -0.01 -0.04 1.64 1.67 2nm3A1 LEU 35 HG 0.04 0.02 -0.17 -0.04 1.64 1.49 2nm3A1 LEU 35 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 2nm3A1 LEU 35 HD23 0.04 0.03 -0.14 -0.04 0.89 0.77 2nm3A1 LYS 36 H 0.03 0.61 0.28 -0.55 8.42 8.79 2nm3A1 LYS 36 HA 0.03 0.31 0.88 -0.75 4.32 4.79 2nm3A1 LYS 36 HB2 0.03 0.03 0.03 -0.04 1.87 1.92 2nm3A1 LYS 36 HB3 0.03 -0.07 0.21 -0.04 1.79 1.91 2nm3A1 LYS 36 HG2 0.02 -0.12 -0.09 -0.04 1.46 1.22 2nm3A1 LYS 36 HG3 0.02 0.13 -0.09 -0.04 1.46 1.48 2nm3A1 LYS 36 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 2nm3A1 LYS 36 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 2nm3A1 LYS 36 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.84 2nm3A1 LYS 36 HE3 0.02 0.26 0.03 -0.04 2.99 3.25 2nm3A1 VAL 37 H 0.03 0.46 0.16 -0.55 8.24 8.34 2nm3A1 VAL 37 HA 0.02 0.26 0.86 -0.75 4.13 4.51 2nm3A1 VAL 37 HB 0.01 -0.06 -0.13 -0.04 2.12 1.89 2nm3A1 VAL 37 HG13 0.00 0.04 -0.16 -0.04 0.97 0.82 2nm3A1 VAL 37 HG23 0.01 -0.01 -0.39 -0.04 0.95 0.51 2nm3A1 ASP 38 H 0.01 0.28 0.16 -0.55 8.40 8.30 2nm3A1 ASP 38 HA 0.01 0.06 0.83 -0.75 4.63 4.78 2nm3A1 ASP 38 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 2nm3A1 ASP 38 HB3 0.01 0.04 0.22 -0.04 2.70 2.93 2nm3A1 LEU 39 H 0.01 0.16 0.20 -0.55 8.37 8.20 2nm3A1 LEU 39 HA 0.00 0.20 0.66 -0.75 4.35 4.45 2nm3A1 LEU 39 HB2 0.01 0.02 0.06 -0.04 1.64 1.68 2nm3A1 LEU 39 HB3 0.00 -0.00 0.08 -0.04 1.64 1.67 2nm3A1 LEU 39 HG 0.01 0.18 -0.16 -0.04 1.64 1.63 2nm3A1 LEU 39 HD13 0.01 0.03 -0.04 -0.04 0.93 0.89 2nm3A1 LEU 39 HD23 -0.01 0.00 -0.26 -0.04 0.89 0.59 2nm3A1 SER 40 H 0.01 0.13 -0.04 -0.55 8.46 8.01 2nm3A1 SER 40 HA 0.00 0.14 0.32 -0.75 4.49 4.20 2nm3A1 SER 40 HB2 0.00 0.07 0.07 -0.04 3.95 4.05 2nm3A1 SER 40 HB3 0.01 0.02 0.10 -0.04 3.93 4.01 2nm3A1 GLU 41 H 0.00 0.15 -0.31 -0.55 8.60 7.90 2nm3A1 GLU 41 HA 0.00 0.16 0.59 -0.75 4.29 4.28 2nm3A1 GLU 41 HB2 0.00 0.03 0.08 -0.04 2.09 2.17 2nm3A1 GLU 41 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 2nm3A1 GLU 41 HG2 0.00 0.06 -0.01 -0.04 2.34 2.36 2nm3A1 GLU 41 HG3 0.00 -0.06 -0.26 -0.04 2.34 1.98 2nm3A1 ALA 42 H -0.00 0.24 -0.02 -0.55 8.40 8.07 2nm3A1 ALA 42 HA -0.01 -0.01 0.49 -0.75 4.34 4.06 2nm3A1 ALA 42 HB3 -0.02 0.04 -0.14 -0.04 1.41 1.26 2nm3A1 GLY 43 H -0.00 0.40 -0.43 -0.55 8.43 7.85 2nm3A1 GLY 43 HA2 -0.01 0.02 0.44 -0.51 4.01 3.95 2nm3A1 GLY 43 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76 2nm3A1 ARG 44 H -0.00 0.20 -0.46 -0.55 8.46 7.65 2nm3A1 ARG 44 HA -0.00 0.06 0.63 -0.75 4.34 4.28 2nm3A1 ARG 44 HB2 0.00 0.08 0.22 -0.04 1.90 2.16 2nm3A1 ARG 44 HB3 -0.00 0.06 0.29 -0.04 1.80 2.12 2nm3A1 ARG 44 HG2 0.00 -0.01 -0.12 -0.04 1.67 1.50 2nm3A1 ARG 44 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2nm3A1 ARG 44 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 2nm3A1 ARG 44 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 2nm3A1 THR 45 H -0.00 0.57 0.17 -0.55 8.28 8.47 2nm3A1 THR 45 HA -0.00 0.17 0.55 -0.75 4.39 4.36 2nm3A1 THR 45 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 2nm3A1 THR 45 HG23 -0.00 0.07 0.02 -0.04 1.22 1.27 2nm3A1 ASP 46 H -0.01 0.51 -0.22 -0.55 8.40 8.14 2nm3A1 ASP 46 HA -0.02 0.06 0.25 -0.75 4.63 4.17 2nm3A1 ASP 46 HB2 -0.01 0.06 -0.22 -0.04 2.71 2.50 2nm3A1 ASP 46 HB3 -0.01 0.09 0.14 -0.04 2.70 2.88 2nm3A1 ASN 47 H -0.01 0.07 -0.32 -0.55 8.53 7.72 2nm3A1 ASN 47 HA -0.01 0.19 0.86 -0.75 4.76 5.04 2nm3A1 ASN 47 HB2 -0.00 0.20 -0.08 -0.04 2.88 2.95 2nm3A1 ASN 47 HB3 -0.00 -0.07 0.02 -0.04 2.79 2.69 2nm3A1 ASN 47 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 2nm3A1 ASN 47 HD22 -0.00 0.08 -0.01 -0.04 7.74 7.76 2nm3A1 VAL 48 H -0.01 0.23 0.12 -0.55 8.24 8.03 2nm3A1 VAL 48 HA -0.05 0.10 0.17 -0.75 4.13 3.59 2nm3A1 VAL 48 HB -0.04 0.06 0.07 -0.04 2.12 2.17 2nm3A1 VAL 48 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 2nm3A1 VAL 48 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 2nm3A1 ILE 49 H 0.00 0.06 -0.21 -0.55 8.25 7.55 2nm3A1 ILE 49 HA 0.02 0.12 0.46 -0.75 4.18 4.03 2nm3A1 ILE 49 HB 0.01 -0.04 0.09 -0.04 1.89 1.90 2nm3A1 ILE 49 HG12 0.01 0.03 0.03 -0.04 1.49 1.52 2nm3A1 ILE 49 HG13 0.02 0.02 0.10 -0.04 1.21 1.31 2nm3A1 ILE 49 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 2nm3A1 ILE 49 HD13 0.01 0.00 0.01 -0.04 0.88 0.87 2nm3A1 ASP 50 H -0.00 0.33 -0.47 -0.55 8.40 7.71 2nm3A1 ASP 50 HA 0.01 0.14 0.55 -0.75 4.63 4.57 2nm3A1 ASP 50 HB2 -0.01 0.17 0.05 -0.04 2.71 2.88 2nm3A1 ASP 50 HB3 -0.00 -0.16 0.03 -0.04 2.70 2.53 2nm3A1 THR 51 H -0.01 0.52 -0.42 -0.55 8.28 7.82 2nm3A1 THR 51 HA -0.01 0.23 0.92 -0.75 4.39 4.77 2nm3A1 THR 51 HB -0.03 -0.06 -0.14 -0.04 4.32 4.04 2nm3A1 THR 51 HG23 -0.09 -0.00 -0.20 -0.04 1.22 0.89 2nm3A1 VAL 52 H -0.06 0.13 0.05 -0.55 8.24 7.81 2nm3A1 VAL 52 HA -0.07 0.24 0.93 -0.75 4.13 4.47 2nm3A1 VAL 52 HB -0.13 -0.04 0.00 -0.04 2.12 1.90 2nm3A1 VAL 52 HG13 -0.61 0.03 -0.15 -0.04 0.97 0.20 2nm3A1 VAL 52 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.74 2nm3A1 HIS 53 H -0.01 0.21 0.09 -0.55 8.41 8.15 2nm3A1 HIS 53 HA -0.23 0.07 0.40 -0.75 4.63 4.11 2nm3A1 HIS 53 HB2 -0.07 0.15 0.11 -0.04 3.26 3.42 2nm3A1 HIS 53 HB3 -0.05 -0.03 0.18 -0.04 3.20 3.26 2nm3A1 HIS 53 HD2 -0.09 0.07 0.00 -0.04 6.97 6.91 2nm3A1 HIS 53 HE1 -0.00 0.08 0.03 -0.04 7.75 7.81 2nm3A1 TYR 54 H -0.69 0.21 0.22 -0.55 8.29 7.49 2nm3A1 TYR 54 HA -0.06 0.11 0.26 -0.75 4.56 4.12 2nm3A1 TYR 54 HB2 -0.07 0.03 0.06 -0.04 3.06 3.04 2nm3A1 TYR 54 HB3 -0.13 0.07 0.08 -0.04 2.98 2.96 2nm3A1 TYR 54 HD2 -0.15 0.02 -0.09 -0.04 7.15 6.88 2nm3A1 TYR 54 HE2 -0.15 0.02 0.02 -0.04 6.85 6.70 2nm3A1 GLY 55 H -0.16 0.05 -0.23 -0.55 8.43 7.54 2nm3A1 GLY 55 HA2 0.29 0.12 0.46 -0.51 4.01 4.37 2nm3A1 GLY 55 HA3 0.44 0.06 0.28 -0.51 4.01 4.28 2nm3A1 GLU 56 H 0.58 0.07 -0.16 -0.55 8.60 8.54 2nm3A1 GLU 56 HA 0.12 0.05 0.39 -0.75 4.29 4.10 2nm3A1 GLU 56 HB2 0.14 0.10 0.01 -0.04 2.09 2.29 2nm3A1 GLU 56 HB3 0.14 0.05 0.04 -0.04 1.99 2.17 2nm3A1 GLU 56 HG2 -0.24 0.01 0.02 -0.04 2.34 2.09 2nm3A1 GLU 56 HG3 -0.34 -0.12 0.08 -0.04 2.34 1.91 2nm3A1 VAL 57 H 0.14 0.33 -0.44 -0.55 8.24 7.72 2nm3A1 VAL 57 HA 0.10 0.05 0.27 -0.75 4.13 3.79 2nm3A1 VAL 57 HB 0.11 0.11 0.07 -0.04 2.12 2.36 2nm3A1 VAL 57 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 2nm3A1 VAL 57 HG23 -0.15 0.06 -0.12 -0.04 0.95 0.70 2nm3A1 PHE 58 H 0.31 0.49 -0.22 -0.55 8.34 8.37 2nm3A1 PHE 58 HA 0.12 -0.02 0.35 -0.75 4.62 4.31 2nm3A1 PHE 58 HB2 0.09 -0.00 0.13 -0.04 3.15 3.33 2nm3A1 PHE 58 HB3 0.12 0.15 0.19 -0.04 3.06 3.48 2nm3A1 PHE 58 HD2 0.11 0.00 -0.07 -0.04 7.28 7.28 2nm3A1 PHE 58 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.35 2nm3A1 PHE 58 HZ 0.03 0.05 -0.00 -0.04 7.32 7.36 2nm3A1 GLU 59 H 0.23 0.39 -0.18 -0.55 8.60 8.48 2nm3A1 GLU 59 HA -0.00 0.02 0.39 -0.75 4.29 3.95 2nm3A1 GLU 59 HB2 0.10 0.10 0.10 -0.04 2.09 2.34 2nm3A1 GLU 59 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 2nm3A1 GLU 59 HG2 0.24 0.08 0.03 -0.04 2.34 2.65 2nm3A1 GLU 59 HG3 0.12 -0.02 -0.01 -0.04 2.34 2.39 2nm3A1 GLU 60 H 0.06 0.44 -0.27 -0.55 8.60 8.29 2nm3A1 GLU 60 HA -0.02 0.02 0.37 -0.75 4.29 3.91 2nm3A1 GLU 60 HB2 0.06 0.13 0.08 -0.04 2.09 2.32 2nm3A1 GLU 60 HB3 0.02 -0.04 -0.05 -0.04 1.99 1.87 2nm3A1 GLU 60 HG2 0.12 0.19 0.04 -0.04 2.34 2.65 2nm3A1 GLU 60 HG3 0.20 -0.03 -0.06 -0.04 2.34 2.40 2nm3A1 VAL 61 H -0.07 0.44 -0.17 -0.55 8.24 7.89 2nm3A1 VAL 61 HA -0.15 0.01 0.35 -0.75 4.13 3.58 2nm3A1 VAL 61 HB -0.12 0.09 0.13 -0.04 2.12 2.18 2nm3A1 VAL 61 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.61 2nm3A1 VAL 61 HG23 0.02 0.05 -0.04 -0.04 0.95 0.94 2nm3A1 LYS 62 H -0.39 0.66 -0.07 -0.55 8.42 8.07 2nm3A1 LYS 62 HA -1.01 -0.04 0.37 -0.75 4.32 2.90 2nm3A1 LYS 62 HB2 -0.12 -0.04 0.05 -0.04 1.87 1.72 2nm3A1 LYS 62 HB3 -0.29 0.12 0.15 -0.04 1.79 1.73 2nm3A1 LYS 62 HG2 -0.05 0.05 -0.24 -0.04 1.46 1.18 2nm3A1 LYS 62 HG3 -0.01 -0.03 -0.12 -0.04 1.46 1.26 2nm3A1 LYS 62 HD2 0.20 -0.02 -0.02 -0.04 1.69 1.82 2nm3A1 LYS 62 HD3 0.11 -0.03 -0.03 -0.04 1.68 1.69 2nm3A1 LYS 62 HE2 0.08 0.00 -0.04 -0.04 2.99 2.99 2nm3A1 LYS 62 HE3 0.11 0.02 -0.03 -0.04 2.99 3.06 2nm3A1 SER 63 H -0.15 0.60 -0.21 -0.55 8.46 8.15 2nm3A1 SER 63 HA -0.08 0.01 0.29 -0.75 4.49 3.96 2nm3A1 SER 63 HB2 -0.08 0.13 0.11 -0.04 3.95 4.07 2nm3A1 SER 63 HB3 -0.06 -0.07 -0.06 -0.04 3.93 3.70 2nm3A1 ILE 64 H -0.19 0.41 -0.28 -0.55 8.25 7.65 2nm3A1 ILE 64 HA -0.12 0.01 0.42 -0.75 4.18 3.74 2nm3A1 ILE 64 HB -0.20 0.09 0.11 -0.04 1.89 1.85 2nm3A1 ILE 64 HG12 -0.11 -0.06 -0.07 -0.04 1.49 1.21 2nm3A1 ILE 64 HG13 -0.11 0.08 0.00 -0.04 1.21 1.14 2nm3A1 ILE 64 HG23 -0.20 -0.03 -0.11 -0.04 0.93 0.55 2nm3A1 ILE 64 HD13 -0.10 -0.04 -0.23 -0.04 0.88 0.47 2nm3A1 MET 65 H -0.43 0.63 0.02 -0.55 8.47 8.14 2nm3A1 MET 65 HA -0.28 -0.03 0.29 -0.75 4.52 3.74 2nm3A1 MET 65 HB2 -1.29 0.03 0.01 -0.04 2.15 0.86 2nm3A1 MET 65 HB3 -0.42 -0.06 -0.06 -0.04 2.03 1.44 2nm3A1 MET 65 HG2 -0.49 0.16 -0.02 -0.04 2.63 2.24 2nm3A1 MET 65 HG3 -0.52 -0.06 -0.14 -0.04 2.56 1.80 2nm3A1 MET 65 HE3 -0.23 -0.01 -0.08 -0.04 2.10 1.74 2nm3A1 GLU 66 H -0.22 0.74 -0.30 -0.55 8.60 8.27 2nm3A1 GLU 66 HA 0.02 0.13 0.67 -0.75 4.29 4.36 2nm3A1 GLU 66 HB2 -0.03 0.12 0.06 -0.04 2.09 2.20 2nm3A1 GLU 66 HB3 0.05 -0.06 0.21 -0.04 1.99 2.15 2nm3A1 GLU 66 HG2 0.17 0.12 0.03 -0.04 2.34 2.62 2nm3A1 GLU 66 HG3 0.08 -0.10 -0.07 -0.04 2.34 2.21 2nm3A1 GLY 67 H -0.00 0.32 -0.80 -0.55 8.43 7.40 2nm3A1 GLY 67 HA2 0.00 0.07 0.79 -0.51 4.01 4.36 2nm3A1 GLY 67 HA3 -0.01 0.04 0.36 -0.51 4.01 3.90 2nm3A1 LYS 68 H 0.02 0.06 0.10 -0.55 8.42 8.05 2nm3A1 LYS 68 HA 0.02 -0.02 0.31 -0.75 4.32 3.87 2nm3A1 LYS 68 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 2nm3A1 LYS 68 HB3 0.04 -0.02 -0.00 -0.04 1.79 1.77 2nm3A1 LYS 68 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 2nm3A1 LYS 68 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2nm3A1 LYS 68 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.60 2nm3A1 LYS 68 HD3 0.03 0.05 -0.06 -0.04 1.68 1.66 2nm3A1 LYS 68 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2nm3A1 LYS 68 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2nm3A1 ALA 69 H 0.00 0.08 0.12 -0.55 8.40 8.06 2nm3A1 ALA 69 HA -0.07 -0.01 0.41 -0.75 4.34 3.92 2nm3A1 ALA 69 HB3 0.02 0.03 0.00 -0.04 1.41 1.43 2nm3A1 VAL 70 H 0.77 0.11 0.21 -0.55 8.24 8.78 2nm3A1 VAL 70 HA 0.12 0.23 0.83 -0.75 4.13 4.55 2nm3A1 VAL 70 HB 0.26 -0.12 0.10 -0.04 2.12 2.32 2nm3A1 VAL 70 HG13 0.08 0.09 -0.15 -0.04 0.97 0.96 2nm3A1 VAL 70 HG23 -0.05 -0.05 -0.21 -0.04 0.95 0.60 2nm3A1 ASN 71 H 0.06 0.12 0.10 -0.55 8.53 8.26 2nm3A1 ASN 71 HA 0.08 0.23 0.25 -0.75 4.76 4.57 2nm3A1 ASN 71 HB2 0.00 -0.06 0.12 -0.04 2.88 2.90 2nm3A1 ASN 71 HB3 0.02 -0.03 -0.06 -0.04 2.79 2.67 2nm3A1 ASN 71 HD21 0.00 0.06 -0.00 -0.04 7.03 7.05 2nm3A1 ASN 71 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 2nm3A1 LEU 72 H 0.06 0.09 0.03 -0.55 8.37 8.01 2nm3A1 LEU 72 HA 0.05 0.28 0.84 -0.75 4.35 4.77 2nm3A1 LEU 72 HB2 0.05 -0.17 0.06 -0.04 1.64 1.54 2nm3A1 LEU 72 HB3 0.03 -0.05 0.08 -0.04 1.64 1.66 2nm3A1 LEU 72 HG 0.00 -0.02 -0.04 -0.04 1.64 1.55 2nm3A1 LEU 72 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.92 2nm3A1 LEU 72 HD23 0.02 0.06 -0.22 -0.04 0.89 0.71 2nm3A1 LEU 73 H 0.05 0.25 0.14 -0.55 8.37 8.27 2nm3A1 LEU 73 HA 0.00 0.16 0.50 -0.75 4.35 4.25 2nm3A1 LEU 73 HB2 0.04 -0.01 0.04 -0.04 1.64 1.66 2nm3A1 LEU 73 HB3 0.05 0.04 0.04 -0.04 1.64 1.73 2nm3A1 LEU 73 HG 0.10 -0.03 0.05 -0.04 1.64 1.72 2nm3A1 LEU 73 HD13 0.06 0.04 -0.02 -0.04 0.93 0.96 2nm3A1 LEU 73 HD23 0.25 0.02 -0.11 -0.04 0.89 1.01 2nm3A1 GLU 74 H 0.03 0.09 -0.15 -0.55 8.60 8.02 2nm3A1 GLU 74 HA 0.01 0.11 0.32 -0.75 4.29 3.98 2nm3A1 GLU 74 HB2 0.03 -0.07 0.06 -0.04 2.09 2.07 2nm3A1 GLU 74 HB3 0.03 0.09 -0.03 -0.04 1.99 2.03 2nm3A1 GLU 74 HG2 0.01 0.08 0.01 -0.04 2.34 2.41 2nm3A1 GLU 74 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 2nm3A1 HIS 75 H 0.10 0.02 -0.34 -0.55 8.41 7.65 2nm3A1 HIS 75 HA -0.03 0.10 0.41 -0.75 4.63 4.35 2nm3A1 HIS 75 HB2 -0.03 -0.06 0.08 -0.04 3.26 3.22 2nm3A1 HIS 75 HB3 -0.05 0.10 0.06 -0.04 3.20 3.26 2nm3A1 HIS 75 HD2 -0.04 -0.03 -0.05 -0.04 6.97 6.81 2nm3A1 HIS 75 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.70 2nm3A1 LEU 76 H -0.06 0.38 -0.18 -0.55 8.37 7.96 2nm3A1 LEU 76 HA -0.31 0.09 0.38 -0.75 4.35 3.76 2nm3A1 LEU 76 HB2 -0.18 -0.00 0.15 -0.04 1.64 1.57 2nm3A1 LEU 76 HB3 -0.25 0.01 -0.15 -0.04 1.64 1.21 2nm3A1 LEU 76 HG -0.52 -0.05 -0.07 -0.04 1.64 0.96 2nm3A1 LEU 76 HD13 -0.79 -0.01 -0.10 -0.04 0.93 -0.00 2nm3A1 LEU 76 HD23 -0.69 0.02 -0.11 -0.04 0.89 0.07 2nm3A1 ALA 77 H -0.07 0.56 -0.18 -0.55 8.40 8.16 2nm3A1 ALA 77 HA -0.07 0.04 0.37 -0.75 4.34 3.93 2nm3A1 ALA 77 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.36 2nm3A1 GLU 78 H -0.06 0.37 -0.29 -0.55 8.60 8.07 2nm3A1 GLU 78 HA -0.03 0.02 0.42 -0.75 4.29 3.95 2nm3A1 GLU 78 HB2 0.01 0.16 0.15 -0.04 2.09 2.37 2nm3A1 GLU 78 HB3 -0.04 0.09 0.11 -0.04 1.99 2.11 2nm3A1 GLU 78 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 2nm3A1 GLU 78 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.20 2nm3A1 ARG 79 H -0.20 0.48 -0.21 -0.55 8.46 7.98 2nm3A1 ARG 79 HA -0.10 0.02 0.45 -0.75 4.34 3.95 2nm3A1 ARG 79 HB2 -0.24 0.12 0.09 -0.04 1.90 1.83 2nm3A1 ARG 79 HB3 -0.15 -0.02 0.03 -0.04 1.80 1.61 2nm3A1 ARG 79 HG2 -0.19 -0.04 0.00 -0.04 1.67 1.40 2nm3A1 ARG 79 HG3 -0.47 0.08 0.06 -0.04 1.67 1.30 2nm3A1 ARG 79 HD2 -0.55 -0.06 -0.04 -0.04 3.22 2.52 2nm3A1 ARG 79 HD3 -0.56 0.02 -0.06 -0.04 3.22 2.58 2nm3A1 ILE 80 H -0.11 0.42 -0.23 -0.55 8.25 7.78 2nm3A1 ILE 80 HA -0.07 0.08 0.56 -0.75 4.18 4.00 2nm3A1 ILE 80 HB -0.06 0.07 0.11 -0.04 1.89 1.96 2nm3A1 ILE 80 HG12 -0.12 -0.01 0.01 -0.04 1.49 1.33 2nm3A1 ILE 80 HG13 -0.14 0.09 0.02 -0.04 1.21 1.13 2nm3A1 ILE 80 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.59 2nm3A1 ILE 80 HD13 -0.11 -0.02 -0.10 -0.04 0.88 0.60 2nm3A1 ALA 81 H -0.04 0.61 -0.14 -0.55 8.40 8.29 2nm3A1 ALA 81 HA 0.01 -0.00 0.33 -0.75 4.34 3.92 2nm3A1 ALA 81 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 2nm3A1 ASN 82 H -0.03 0.48 -0.21 -0.55 8.53 8.23 2nm3A1 ASN 82 HA -0.00 0.06 0.41 -0.75 4.76 4.46 2nm3A1 ASN 82 HB2 -0.03 0.06 0.11 -0.04 2.88 2.98 2nm3A1 ASN 82 HB3 -0.02 -0.03 -0.12 -0.04 2.79 2.59 2nm3A1 ASN 82 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 2nm3A1 ASN 82 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 2nm3A1 ARG 83 H -0.03 0.53 -0.16 -0.55 8.46 8.25 2nm3A1 ARG 83 HA -0.02 -0.00 0.32 -0.75 4.34 3.88 2nm3A1 ARG 83 HB2 -0.04 0.11 0.16 -0.04 1.90 2.09 2nm3A1 ARG 83 HB3 -0.02 0.10 0.11 -0.04 1.80 1.96 2nm3A1 ARG 83 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.58 2nm3A1 ARG 83 HG3 -0.01 -0.05 -0.09 -0.04 1.67 1.48 2nm3A1 ARG 83 HD2 -0.04 -0.03 0.02 -0.04 3.22 3.13 2nm3A1 ARG 83 HD3 -0.04 0.00 0.02 -0.04 3.22 3.17 2nm3A1 ILE 84 H 0.03 0.41 -0.49 -0.55 8.25 7.64 2nm3A1 ILE 84 HA 0.20 0.02 0.36 -0.75 4.18 4.00 2nm3A1 ILE 84 HB 0.06 0.11 0.07 -0.04 1.89 2.09 2nm3A1 ILE 84 HG12 0.13 -0.07 -0.05 -0.04 1.49 1.45 2nm3A1 ILE 84 HG13 0.07 0.05 -0.06 -0.04 1.21 1.22 2nm3A1 ILE 84 HG23 0.12 -0.02 -0.22 -0.04 0.93 0.77 2nm3A1 ILE 84 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 2nm3A1 ASN 85 H 0.04 0.55 -0.06 -0.55 8.53 8.52 2nm3A1 ASN 85 HA 0.07 0.10 0.37 -0.75 4.76 4.54 2nm3A1 ASN 85 HB2 0.02 0.06 0.15 -0.04 2.88 3.07 2nm3A1 ASN 85 HB3 0.02 -0.05 -0.01 -0.04 2.79 2.71 2nm3A1 ASN 85 HD21 0.02 0.24 -0.10 -0.04 7.03 7.15 2nm3A1 ASN 85 HD22 0.02 -0.07 -0.15 -0.04 7.74 7.49 2nm3A1 SER 86 H 0.00 0.65 -0.23 -0.55 8.46 8.33 2nm3A1 SER 86 HA -0.02 0.04 0.40 -0.75 4.49 4.16 2nm3A1 SER 86 HB2 -0.04 0.06 -0.00 -0.04 3.95 3.93 2nm3A1 SER 86 HB3 -0.04 -0.07 -0.02 -0.04 3.93 3.76 2nm3A1 GLN 87 H -0.07 0.33 -0.29 -0.55 8.47 7.89 2nm3A1 GLN 87 HA -0.26 0.04 0.52 -0.75 4.36 3.91 2nm3A1 GLN 87 HB2 -0.19 0.36 0.20 -0.04 2.15 2.47 2nm3A1 GLN 87 HB3 -1.00 -0.05 -0.02 -0.04 2.02 0.91 2nm3A1 GLN 87 HG2 -0.37 -0.08 -0.01 -0.04 2.40 1.91 2nm3A1 GLN 87 HG3 -0.50 -0.05 0.09 -0.04 2.39 1.89 2nm3A1 GLN 87 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.82 2nm3A1 GLN 87 HE22 -0.07 -0.04 -0.02 -0.04 7.69 7.52 2nm3A1 TYR 88 H 0.01 0.47 -0.30 -0.55 8.29 7.92 2nm3A1 TYR 88 HA 0.01 0.06 0.91 -0.75 4.56 4.78 2nm3A1 TYR 88 HB2 0.02 0.11 0.11 -0.04 3.06 3.26 2nm3A1 TYR 88 HB3 0.02 -0.14 -0.00 -0.04 2.98 2.81 2nm3A1 TYR 88 HD2 0.02 0.10 0.01 -0.04 7.15 7.24 2nm3A1 TYR 88 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 2nm3A1 ASN 89 H 0.05 0.17 0.08 -0.55 8.53 8.29 2nm3A1 ASN 89 HA 0.03 0.22 0.37 -0.75 4.76 4.63 2nm3A1 ASN 89 HB2 0.01 0.05 0.08 -0.04 2.88 2.98 2nm3A1 ASN 89 HB3 0.03 -0.08 0.09 -0.04 2.79 2.80 2nm3A1 ASN 89 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 2nm3A1 ASN 89 HD22 0.01 0.06 0.04 -0.04 7.74 7.82 2nm3A1 ARG 90 H 0.09 -0.00 -0.26 -0.55 8.46 7.74 2nm3A1 ARG 90 HA 0.04 0.09 0.37 -0.75 4.34 4.08 2nm3A1 ARG 90 HB2 0.07 -0.04 -0.07 -0.04 1.90 1.81 2nm3A1 ARG 90 HB3 0.03 -0.06 -0.05 -0.04 1.80 1.68 2nm3A1 ARG 90 HG2 0.03 0.01 -0.00 -0.04 1.67 1.67 2nm3A1 ARG 90 HG3 0.05 -0.02 -0.03 -0.04 1.67 1.63 2nm3A1 ARG 90 HD2 0.03 -0.01 -0.29 -0.04 3.22 2.92 2nm3A1 ARG 90 HD3 0.02 0.01 -0.11 -0.04 3.22 3.10 2nm3A1 VAL 91 H 0.09 0.35 -0.48 -0.55 8.24 7.65 2nm3A1 VAL 91 HA 0.04 0.00 0.47 -0.75 4.13 3.89 2nm3A1 VAL 91 HB 0.08 0.23 0.09 -0.04 2.12 2.48 2nm3A1 VAL 91 HG13 0.04 -0.06 -0.25 -0.04 0.97 0.67 2nm3A1 VAL 91 HG23 0.07 -0.05 -0.09 -0.04 0.95 0.83 2nm3A1 MET 92 H 0.03 0.61 0.47 -0.55 8.47 9.03 2nm3A1 MET 92 HA 0.02 0.20 0.70 -0.75 4.52 4.69 2nm3A1 MET 92 HB2 0.02 -0.04 0.10 -0.04 2.15 2.20 2nm3A1 MET 92 HB3 0.02 -0.05 0.13 -0.04 2.03 2.09 2nm3A1 MET 92 HG2 0.02 0.05 0.05 -0.04 2.63 2.70 2nm3A1 MET 92 HG3 0.02 0.14 0.21 -0.04 2.56 2.89 2nm3A1 MET 92 HE3 0.01 0.00 0.02 -0.04 2.10 2.10 2nm3A1 GLU 93 H 0.03 0.26 0.18 -0.55 8.60 8.52 2nm3A1 GLU 93 HA 0.02 0.20 0.74 -0.75 4.29 4.50 2nm3A1 GLU 93 HB2 0.02 0.10 -0.42 -0.04 2.09 1.75 2nm3A1 GLU 93 HB3 0.02 -0.07 -0.05 -0.04 1.99 1.86 2nm3A1 GLU 93 HG2 0.02 -0.03 -0.28 -0.04 2.34 2.01 2nm3A1 GLU 93 HG3 0.02 -0.03 -0.35 -0.04 2.34 1.93 2nm3A1 THR 94 H 0.02 0.49 0.17 -0.55 8.28 8.41 2nm3A1 THR 94 HA 0.03 0.21 1.09 -0.75 4.39 4.97 2nm3A1 THR 94 HB 0.02 0.06 0.16 -0.04 4.32 4.52 2nm3A1 THR 94 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.96 2nm3A1 LYS 95 H 0.03 0.74 0.40 -0.55 8.42 9.04 2nm3A1 LYS 95 HA 0.02 0.35 1.16 -0.75 4.32 5.10 2nm3A1 LYS 95 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 2nm3A1 LYS 95 HB3 0.03 -0.01 0.18 -0.04 1.79 1.95 2nm3A1 LYS 95 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.20 2nm3A1 LYS 95 HG3 0.02 0.04 -0.07 -0.04 1.46 1.41 2nm3A1 LYS 95 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.51 2nm3A1 LYS 95 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.51 2nm3A1 LYS 95 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 2nm3A1 LYS 95 HE3 0.02 -0.00 -0.10 -0.04 2.99 2.87 2nm3A1 VAL 96 H 0.02 0.56 0.34 -0.55 8.24 8.61 2nm3A1 VAL 96 HA 0.03 0.30 1.11 -0.75 4.13 4.81 2nm3A1 VAL 96 HB 0.00 -0.08 0.12 -0.04 2.12 2.12 2nm3A1 VAL 96 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2nm3A1 VAL 96 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 2nm3A1 ARG 97 H 0.04 0.69 0.39 -0.55 8.46 9.03 2nm3A1 ARG 97 HA 0.02 0.26 1.19 -0.75 4.34 5.06 2nm3A1 ARG 97 HB2 0.02 -0.02 -0.02 -0.04 1.90 1.84 2nm3A1 ARG 97 HB3 0.04 -0.09 0.19 -0.04 1.80 1.89 2nm3A1 ARG 97 HG2 0.03 -0.00 -0.26 -0.04 1.67 1.40 2nm3A1 ARG 97 HG3 0.02 0.08 -0.06 -0.04 1.67 1.66 2nm3A1 ARG 97 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.10 2nm3A1 ARG 97 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.06 2nm3A1 ILE 98 H 0.04 0.51 0.34 -0.55 8.25 8.59 2nm3A1 ILE 98 HA 0.09 0.35 1.12 -0.75 4.18 4.99 2nm3A1 ILE 98 HB 0.06 -0.12 0.13 -0.04 1.89 1.91 2nm3A1 ILE 98 HG12 0.04 0.10 -0.12 -0.04 1.49 1.47 2nm3A1 ILE 98 HG13 0.02 -0.10 -0.43 -0.04 1.21 0.67 2nm3A1 ILE 98 HG23 0.18 0.01 -0.10 -0.04 0.93 0.98 2nm3A1 ILE 98 HD13 -0.05 0.02 -0.14 -0.04 0.88 0.67 2nm3A1 THR 99 H 0.10 0.70 0.38 -0.55 8.28 8.91 2nm3A1 THR 99 HA 0.03 0.23 1.09 -0.75 4.39 4.99 2nm3A1 THR 99 HB 0.04 -0.01 0.06 -0.04 4.32 4.37 2nm3A1 THR 99 HG23 0.01 -0.01 -0.28 -0.04 1.22 0.90 2nm3A1 LYS 100 H -0.01 0.81 0.39 -0.55 8.42 9.06 2nm3A1 LYS 100 HA -0.17 0.23 0.94 -0.75 4.32 4.56 2nm3A1 LYS 100 HB2 -0.07 0.00 0.23 -0.04 1.87 1.99 2nm3A1 LYS 100 HB3 -0.15 -0.00 0.03 -0.04 1.79 1.62 2nm3A1 LYS 100 HG2 -0.56 0.12 -0.00 -0.04 1.46 0.98 2nm3A1 LYS 100 HG3 -0.05 -0.08 -0.10 -0.04 1.46 1.19 2nm3A1 LYS 100 HD2 -0.04 -0.06 -0.00 -0.04 1.69 1.54 2nm3A1 LYS 100 HD3 -0.16 0.04 -0.03 -0.04 1.68 1.49 2nm3A1 LYS 100 HE2 -0.00 0.13 -0.12 -0.04 2.99 2.96 2nm3A1 LYS 100 HE3 0.23 -0.11 -0.10 -0.04 2.99 2.96 2nm3A1 GLU 101 H -0.06 0.25 0.07 -0.55 8.60 8.32 2nm3A1 GLU 101 HA 0.06 0.11 0.80 -0.75 4.29 4.50 2nm3A1 GLU 101 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.08 2nm3A1 GLU 101 HB3 0.01 0.12 0.18 -0.04 1.99 2.26 2nm3A1 GLU 101 HG2 0.02 0.03 0.05 -0.04 2.34 2.39 2nm3A1 GLU 101 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.23 2nm3A1 ASN 102 H -0.06 0.02 -0.21 -0.55 8.53 7.72 2nm3A1 ASN 102 HA 0.05 0.28 0.88 -0.75 4.76 5.23 2nm3A1 ASN 102 HB2 -0.06 -0.07 0.16 -0.04 2.88 2.87 2nm3A1 ASN 102 HB3 -0.04 0.03 0.15 -0.04 2.79 2.89 2nm3A1 ASN 102 HD21 -0.06 -0.04 -0.02 -0.04 7.03 6.87 2nm3A1 ASN 102 HD22 -0.08 0.03 0.06 -0.04 7.74 7.71 2nm3A1 PRO 103 HA -0.06 0.14 0.46 -0.51 4.44 4.47 2nm3A1 PRO 103 HB2 -0.03 0.02 -0.00 -0.04 2.28 2.22 2nm3A1 PRO 103 HB3 -0.06 -0.03 0.06 -0.04 2.02 1.95 2nm3A1 PRO 103 HG2 0.03 -0.03 -0.14 -0.04 2.03 1.85 2nm3A1 PRO 103 HG3 -0.10 0.02 -0.05 -0.04 2.03 1.85 2nm3A1 PRO 103 HD2 0.32 0.25 -0.24 -0.04 3.68 3.98 2nm3A1 PRO 103 HD3 0.03 0.17 -0.32 -0.04 3.65 3.49 2nm3A1 PRO 104 HA 0.01 0.16 0.34 -0.51 4.44 4.44 2nm3A1 PRO 104 HB2 0.00 -0.04 0.16 -0.04 2.28 2.37 2nm3A1 PRO 104 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2nm3A1 PRO 104 HG2 0.00 -0.07 0.06 -0.04 2.03 1.98 2nm3A1 PRO 104 HG3 -0.01 0.14 0.02 -0.04 2.03 2.14 2nm3A1 PRO 104 HD2 -0.01 0.04 0.12 -0.04 3.68 3.78 2nm3A1 PRO 104 HD3 -0.03 0.14 0.20 -0.04 3.65 3.92 2nm3A1 ILE 105 H 0.08 0.53 -0.54 -0.55 8.25 7.77 2nm3A1 ILE 105 HA 0.02 0.20 0.93 -0.75 4.18 4.58 2nm3A1 ILE 105 HB -0.00 0.03 -0.04 -0.04 1.89 1.83 2nm3A1 ILE 105 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.27 2nm3A1 ILE 105 HG13 -0.04 -0.12 -0.36 -0.04 1.21 0.65 2nm3A1 ILE 105 HG23 -0.03 0.00 -0.26 -0.04 0.93 0.60 2nm3A1 ILE 105 HD13 -0.18 -0.01 -0.10 -0.04 0.88 0.55 2nm3A1 PRO 106 HA -0.01 0.04 0.43 -0.51 4.44 4.39 2nm3A1 PRO 106 HB2 0.02 -0.01 0.12 -0.04 2.28 2.36 2nm3A1 PRO 106 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2nm3A1 PRO 106 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 2nm3A1 PRO 106 HG3 0.01 0.05 0.02 -0.04 2.03 2.06 2nm3A1 PRO 106 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 2nm3A1 PRO 106 HD3 0.02 0.34 0.27 -0.04 3.65 4.23 2nm3A1 GLY 107 H -0.14 0.27 0.30 -0.55 8.43 8.31 2nm3A1 GLY 107 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.76 2nm3A1 GLY 107 HA3 0.12 0.11 0.52 -0.51 4.01 4.25 2nm3A1 HIS 108 H 0.13 0.17 0.12 -0.55 8.41 8.30 2nm3A1 HIS 108 HA -0.30 0.16 0.84 -0.75 4.63 4.59 2nm3A1 HIS 108 HB2 -0.01 -0.02 0.19 -0.04 3.26 3.38 2nm3A1 HIS 108 HB3 -0.06 0.03 0.04 -0.04 3.20 3.17 2nm3A1 HIS 108 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2nm3A1 HIS 108 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.64 2nm3A1 TYR 109 H -0.67 0.40 0.22 -0.55 8.29 7.69 2nm3A1 TYR 109 HA 0.03 0.09 0.62 -0.75 4.56 4.54 2nm3A1 TYR 109 HB2 -0.00 -0.12 0.09 -0.04 3.06 2.99 2nm3A1 TYR 109 HB3 0.01 0.08 -0.06 -0.04 2.98 2.97 2nm3A1 TYR 109 HD2 -0.02 -0.04 -0.52 -0.04 7.15 6.53 2nm3A1 TYR 109 HE2 -0.05 0.08 -0.29 -0.04 6.85 6.55 2nm3A1 ASP 110 H 0.16 0.09 0.20 -0.55 8.40 8.29 2nm3A1 ASP 110 HA 0.04 0.22 0.91 -0.75 4.63 5.05 2nm3A1 ASP 110 HB2 0.06 -0.02 0.13 -0.04 2.71 2.83 2nm3A1 ASP 110 HB3 0.04 -0.00 0.04 -0.04 2.70 2.73 2nm3A1 GLY 111 H 0.15 0.13 0.17 -0.55 8.43 8.33 2nm3A1 GLY 111 HA2 0.13 0.25 0.38 -0.51 4.01 4.27 2nm3A1 GLY 111 HA3 0.05 -0.01 0.40 -0.51 4.01 3.95 2nm3A1 VAL 112 H -0.02 0.54 0.29 -0.55 8.24 8.50 2nm3A1 VAL 112 HA -0.05 0.18 0.84 -0.75 4.13 4.34 2nm3A1 VAL 112 HB -0.09 -0.02 0.14 -0.04 2.12 2.11 2nm3A1 VAL 112 HG13 -0.28 0.01 -0.13 -0.04 0.97 0.53 2nm3A1 VAL 112 HG23 -0.09 0.01 -0.02 -0.04 0.95 0.81 2nm3A1 GLY 113 H -0.02 0.33 0.25 -0.55 8.43 8.45 2nm3A1 GLY 113 HA2 0.01 -0.02 0.47 -0.51 4.01 3.97 2nm3A1 GLY 113 HA3 0.02 0.24 0.70 -0.51 4.01 4.46 2nm3A1 ILE 114 H 0.02 0.45 0.39 -0.55 8.25 8.56 2nm3A1 ILE 114 HA 0.01 0.20 0.91 -0.75 4.18 4.54 2nm3A1 ILE 114 HB 0.01 0.05 0.02 -0.04 1.89 1.94 2nm3A1 ILE 114 HG12 0.02 -0.18 -0.28 -0.04 1.49 1.01 2nm3A1 ILE 114 HG13 0.02 0.01 0.02 -0.04 1.21 1.23 2nm3A1 ILE 114 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 2nm3A1 ILE 114 HD13 0.01 0.04 -0.32 -0.04 0.88 0.57 2nm3A1 GLU 115 H 0.01 0.27 0.20 -0.55 8.60 8.53 2nm3A1 GLU 115 HA 0.01 0.31 0.95 -0.75 4.29 4.82 2nm3A1 GLU 115 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 2nm3A1 GLU 115 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2nm3A1 GLU 115 HG2 0.01 -0.01 -0.35 -0.04 2.34 1.95 2nm3A1 GLU 115 HG3 0.01 0.02 -0.16 -0.04 2.34 2.18 2nm3A1 ILE 116 H 0.01 0.61 0.35 -0.55 8.25 8.68 2nm3A1 ILE 116 HA 0.01 0.23 1.07 -0.75 4.18 4.73 2nm3A1 ILE 116 HB 0.01 0.04 0.07 -0.04 1.89 1.97 2nm3A1 ILE 116 HG12 0.00 0.02 0.05 -0.04 1.49 1.51 2nm3A1 ILE 116 HG13 0.01 0.03 -0.28 -0.04 1.21 0.92 2nm3A1 ILE 116 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.74 2nm3A1 ILE 116 HD13 -0.00 0.03 -0.22 -0.04 0.88 0.64 2nm3A1 VAL 117 H 0.01 0.24 0.19 -0.55 8.24 8.13 2nm3A1 VAL 117 HA 0.01 0.29 1.13 -0.75 4.13 4.81 2nm3A1 VAL 117 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 2nm3A1 VAL 117 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2nm3A1 VAL 117 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 2nm3A1 ARG 118 H 0.02 0.79 0.28 -0.55 8.46 8.99 2nm3A1 ARG 118 HA 0.01 0.18 1.13 -0.75 4.34 4.90 2nm3A1 ARG 118 HB2 0.01 -0.00 0.14 -0.04 1.90 2.01 2nm3A1 ARG 118 HB3 0.01 0.09 -0.02 -0.04 1.80 1.84 2nm3A1 ARG 118 HG2 0.01 -0.11 -0.39 -0.04 1.67 1.14 2nm3A1 ARG 118 HG3 0.00 -0.02 -0.08 -0.04 1.67 1.53 2nm3A1 ARG 118 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 2nm3A1 ARG 118 HD3 0.01 0.10 0.06 -0.04 3.22 3.34 2nm3A1 GLU 119 H 0.01 0.11 0.13 -0.55 8.60 8.31 2nm3A1 GLU 119 HA 0.02 0.10 0.67 -0.75 4.29 4.32 2nm3A1 GLU 119 HB2 0.01 0.14 0.06 -0.04 2.09 2.27 2nm3A1 GLU 119 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 2nm3A1 GLU 119 HG2 0.01 -0.06 0.12 -0.04 2.34 2.37 2nm3A1 GLU 119 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.20 2nm3A1 ASN 120 H 0.02 0.75 0.19 -0.55 8.53 8.94 2nm3A1 ASN 120 HA 0.02 0.01 0.71 -0.75 4.76 4.74 2nm3A1 ASN 120 HB2 0.03 -0.13 -0.02 -0.04 2.88 2.72 2nm3A1 ASN 120 HB3 0.03 0.15 0.31 -0.04 2.79 3.23 2nm3A1 ASN 120 HD21 0.04 0.06 0.04 -0.04 7.03 7.12 2nm3A1 ASN 120 HD22 0.05 0.26 0.19 -0.04 7.74 8.20 2nm3A1 LYS 121 H 0.01 0.13 0.01 -0.55 8.42 8.02 2nm3A1 LYS 121 HA 0.01 0.29 0.75 -0.75 4.32 4.61 2nm3A1 LYS 121 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 2nm3A1 LYS 121 HB3 0.01 -0.00 0.02 -0.04 1.79 1.77 2nm3A1 LYS 121 HG2 0.01 -0.04 -0.57 -0.04 1.46 0.82 2nm3A1 LYS 121 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 2nm3A1 LYS 121 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2nm3A1 LYS 121 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 2nm3A1 LYS 121 HE2 0.01 0.15 -0.22 -0.04 2.99 2.89 2nm3A1 LYS 121 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.82