============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 1 0.840 -11.864 32.613 13.366 -99.200 -91.000 PHE 6 1.000 -7.464 28.444 1.157 -99.200 -91.000 TYR 10 0.840 -2.473 15.901 4.716 -99.200 -91.000 HIS 18 0.900 -4.524 7.742 -5.015 -99.200 -91.000 PHE 22 1.000 -2.548 3.645 -7.359 -99.200 -91.000 TRP 25 1.040 -3.385 -4.238 -6.443 -99.200 -91.000 TRP6 25 1.020 -2.315 -3.251 -8.341 -99.200 -91.000 TRP 36 1.040 -6.873 -23.779 5.209 -99.200 -91.000 TRP6 36 1.020 -4.738 -24.235 6.186 -99.200 -91.000 HIS 38 0.900 -10.925 -25.033 5.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4nA10 TYR 1 HA 0.01 -0.06 0.18 -0.75 4.56 3.94 2b4nA10 TYR 1 HB2 0.01 -0.01 0.04 -0.04 3.06 3.05 2b4nA10 TYR 1 HB3 0.00 0.01 -0.03 -0.04 2.98 2.92 2b4nA10 TYR 1 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 2b4nA10 TYR 1 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.82 2b4nA10 ALA 2 H -1.08 0.07 0.08 -0.55 8.40 6.93 2b4nA10 ALA 2 HA -0.37 -0.03 0.33 -0.75 4.34 3.51 2b4nA10 ALA 2 HB3 -0.19 0.02 0.03 -0.04 1.41 1.23 2b4nA10 GLU 3 H -0.14 0.19 -0.11 -0.55 8.60 7.99 2b4nA10 GLU 3 HA -0.04 0.03 0.60 -0.75 4.29 4.13 2b4nA10 GLU 3 HB2 -0.01 0.27 -0.36 -0.04 2.09 1.95 2b4nA10 GLU 3 HB3 0.00 0.06 -0.28 -0.04 1.99 1.73 2b4nA10 GLU 3 HG2 0.02 -0.09 -0.39 -0.04 2.34 1.84 2b4nA10 GLU 3 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 2b4nA10 GLY 4 H -0.00 0.09 0.04 -0.55 8.43 8.02 2b4nA10 GLY 4 HA2 0.00 0.12 0.51 -0.51 4.01 4.13 2b4nA10 GLY 4 HA3 0.02 -0.06 0.37 -0.51 4.01 3.83 2b4nA10 THR 5 H 0.05 0.08 0.07 -0.55 8.28 7.93 2b4nA10 THR 5 HA 0.06 -0.03 0.32 -0.75 4.39 3.99 2b4nA10 THR 5 HB 0.05 0.21 -0.23 -0.04 4.32 4.31 2b4nA10 THR 5 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 2b4nA10 PHE 6 H 0.14 0.01 -0.10 -0.55 8.34 7.83 2b4nA10 PHE 6 HA 0.01 0.15 0.65 -0.75 4.62 4.67 2b4nA10 PHE 6 HB2 -0.01 0.34 -0.40 -0.04 3.15 3.05 2b4nA10 PHE 6 HB3 -0.00 -0.12 -0.07 -0.04 3.06 2.83 2b4nA10 PHE 6 HD2 -0.00 0.05 -0.14 -0.04 7.28 7.14 2b4nA10 PHE 6 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 2b4nA10 PHE 6 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 2b4nA10 ILE 7 H 0.21 0.11 0.08 -0.55 8.25 8.10 2b4nA10 ILE 7 HA 0.11 0.13 0.65 -0.75 4.18 4.31 2b4nA10 ILE 7 HB 0.09 0.00 0.09 -0.04 1.89 2.03 2b4nA10 ILE 7 HG12 0.09 0.04 0.01 -0.04 1.49 1.60 2b4nA10 ILE 7 HG13 0.23 0.04 -0.01 -0.04 1.21 1.42 2b4nA10 ILE 7 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 2b4nA10 ILE 7 HD13 0.12 -0.00 0.00 -0.04 0.88 0.96 2b4nA10 SER 8 H 0.00 0.19 0.16 -0.55 8.46 8.26 2b4nA10 SER 8 HA -0.00 -0.04 0.30 -0.75 4.49 3.99 2b4nA10 SER 8 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 2b4nA10 SER 8 HB3 0.02 0.12 -0.16 -0.04 3.93 3.86 2b4nA10 ASP 9 H 0.01 0.15 -0.47 -0.55 8.40 7.54 2b4nA10 ASP 9 HA 0.05 0.16 0.49 -0.75 4.63 4.58 2b4nA10 ASP 9 HB2 0.04 -0.13 -0.19 -0.04 2.71 2.39 2b4nA10 ASP 9 HB3 0.03 0.02 -0.10 -0.04 2.70 2.61 2b4nA10 TYR 10 H 0.10 0.10 -0.16 -0.55 8.29 7.78 2b4nA10 TYR 10 HA -0.02 0.25 0.63 -0.75 4.56 4.67 2b4nA10 TYR 10 HB2 -0.02 0.07 -0.18 -0.04 3.06 2.88 2b4nA10 TYR 10 HB3 -0.03 0.02 0.06 -0.04 2.98 2.98 2b4nA10 TYR 10 HD2 -0.02 0.04 0.03 -0.04 7.15 7.16 2b4nA10 TYR 10 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 2b4nA10 SER 11 H -0.02 0.28 -0.40 -0.55 8.46 7.77 2b4nA10 SER 11 HA -0.05 0.11 0.49 -0.75 4.49 4.28 2b4nA10 SER 11 HB2 -0.04 0.05 0.01 -0.04 3.95 3.93 2b4nA10 SER 11 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 2b4nA10 ILE 12 H -0.09 0.21 -0.07 -0.55 8.25 7.74 2b4nA10 ILE 12 HA -0.10 0.06 0.59 -0.75 4.18 3.98 2b4nA10 ILE 12 HB -0.07 0.05 0.19 -0.04 1.89 2.02 2b4nA10 ILE 12 HG12 -0.05 0.02 -0.03 -0.04 1.49 1.39 2b4nA10 ILE 12 HG13 -0.05 -0.07 0.02 -0.04 1.21 1.06 2b4nA10 ILE 12 HG23 -0.06 0.02 0.01 -0.04 0.93 0.85 2b4nA10 ILE 12 HD13 -0.03 0.03 0.02 -0.04 0.88 0.85 2b4nA10 ALA 13 H -0.23 0.29 -0.12 -0.55 8.40 7.79 2b4nA10 ALA 13 HA -0.26 0.12 0.43 -0.75 4.34 3.87 2b4nA10 ALA 13 HB3 -1.08 0.07 -0.13 -0.04 1.41 0.23 2b4nA10 MET 14 H -0.43 0.43 0.11 -0.55 8.47 8.04 2b4nA10 MET 14 HA 0.06 0.11 0.59 -0.75 4.52 4.54 2b4nA10 MET 14 HB2 0.24 0.07 0.18 -0.04 2.15 2.60 2b4nA10 MET 14 HB3 0.02 0.02 0.21 -0.04 2.03 2.24 2b4nA10 MET 14 HG2 0.03 -0.03 -0.15 -0.04 2.63 2.44 2b4nA10 MET 14 HG3 0.10 0.01 0.07 -0.04 2.56 2.70 2b4nA10 MET 14 HE3 0.08 0.01 0.03 -0.04 2.10 2.18 2b4nA10 ASP 15 H -0.09 0.27 0.10 -0.55 8.40 8.13 2b4nA10 ASP 15 HA -0.06 0.09 0.40 -0.75 4.63 4.31 2b4nA10 ASP 15 HB2 -0.08 -0.04 0.13 -0.04 2.71 2.69 2b4nA10 ASP 15 HB3 -0.07 0.05 0.01 -0.04 2.70 2.65 2b4nA10 LYS 16 H -0.10 -0.03 -0.35 -0.55 8.42 7.39 2b4nA10 LYS 16 HA -0.05 0.06 0.33 -0.75 4.32 3.90 2b4nA10 LYS 16 HB2 -0.07 -0.03 -0.05 -0.04 1.87 1.67 2b4nA10 LYS 16 HB3 -0.08 0.13 0.02 -0.04 1.79 1.81 2b4nA10 LYS 16 HG2 -0.03 0.01 -0.22 -0.04 1.46 1.18 2b4nA10 LYS 16 HG3 -0.04 -0.02 0.00 -0.04 1.46 1.37 2b4nA10 LYS 16 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.56 2b4nA10 LYS 16 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.57 2b4nA10 LYS 16 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 2b4nA10 LYS 16 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 2b4nA10 ILE 17 H -0.04 0.54 -0.20 -0.55 8.25 7.99 2b4nA10 ILE 17 HA -0.01 0.02 0.43 -0.75 4.18 3.87 2b4nA10 ILE 17 HB 0.03 0.07 0.22 -0.04 1.89 2.17 2b4nA10 ILE 17 HG12 0.02 -0.02 0.03 -0.04 1.49 1.47 2b4nA10 ILE 17 HG13 -0.01 0.04 0.07 -0.04 1.21 1.27 2b4nA10 ILE 17 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 2b4nA10 ILE 17 HD13 0.10 -0.02 -0.04 -0.04 0.88 0.89 2b4nA10 HIS 18 H 0.05 0.72 0.02 -0.55 8.41 8.66 2b4nA10 HIS 18 HA -0.06 -0.00 0.41 -0.75 4.63 4.22 2b4nA10 HIS 18 HB2 -0.06 -0.01 0.11 -0.04 3.26 3.25 2b4nA10 HIS 18 HB3 -0.13 0.07 0.15 -0.04 3.20 3.25 2b4nA10 HIS 18 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.92 2b4nA10 HIS 18 HE1 -0.28 0.00 -0.04 -0.04 7.75 7.39 2b4nA10 GLN 19 H -0.04 0.59 -0.26 -0.55 8.47 8.21 2b4nA10 GLN 19 HA -0.43 0.01 0.48 -0.75 4.36 3.66 2b4nA10 GLN 19 HB2 -0.08 0.02 0.10 -0.04 2.15 2.15 2b4nA10 GLN 19 HB3 -0.05 0.09 0.13 -0.04 2.02 2.15 2b4nA10 GLN 19 HG2 -0.09 -0.02 0.05 -0.04 2.40 2.30 2b4nA10 GLN 19 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.31 2b4nA10 GLN 19 HE21 0.16 0.02 0.01 -0.04 6.97 7.11 2b4nA10 GLN 19 HE22 0.12 -0.01 -0.04 -0.04 7.69 7.72 2b4nA10 GLN 20 H -0.05 0.61 -0.01 -0.55 8.47 8.48 2b4nA10 GLN 20 HA 0.01 -0.05 0.40 -0.75 4.36 3.97 2b4nA10 GLN 20 HB2 -0.01 0.01 0.14 -0.04 2.15 2.26 2b4nA10 GLN 20 HB3 -0.01 0.13 0.18 -0.04 2.02 2.28 2b4nA10 GLN 20 HG2 0.02 -0.03 -0.13 -0.04 2.40 2.22 2b4nA10 GLN 20 HG3 0.01 -0.04 0.07 -0.04 2.39 2.39 2b4nA10 GLN 20 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2b4nA10 GLN 20 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2b4nA10 ASP 21 H -0.07 0.53 -0.28 -0.55 8.40 8.04 2b4nA10 ASP 21 HA 0.06 -0.03 0.40 -0.75 4.63 4.30 2b4nA10 ASP 21 HB2 -0.05 -0.02 0.12 -0.04 2.71 2.72 2b4nA10 ASP 21 HB3 -0.12 0.19 0.14 -0.04 2.70 2.87 2b4nA10 PHE 22 H 0.11 0.44 -0.17 -0.55 8.34 8.16 2b4nA10 PHE 22 HA 0.29 -0.01 0.47 -0.75 4.62 4.61 2b4nA10 PHE 22 HB2 0.10 0.14 0.16 -0.04 3.15 3.51 2b4nA10 PHE 22 HB3 0.27 -0.05 0.05 -0.04 3.06 3.28 2b4nA10 PHE 22 HD2 0.04 -0.04 -0.00 -0.04 7.28 7.23 2b4nA10 PHE 22 HE2 0.00 -0.02 0.00 -0.04 7.38 7.32 2b4nA10 PHE 22 HZ 0.13 -0.03 -0.00 -0.04 7.32 7.38 2b4nA10 VAL 23 H 0.15 0.35 -0.11 -0.55 8.24 8.09 2b4nA10 VAL 23 HA 0.04 -0.00 0.43 -0.75 4.13 3.84 2b4nA10 VAL 23 HB 0.04 0.11 0.19 -0.04 2.12 2.42 2b4nA10 VAL 23 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.81 2b4nA10 VAL 23 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 2b4nA10 ASN 24 H 0.09 0.64 -0.06 -0.55 8.53 8.65 2b4nA10 ASN 24 HA 0.03 -0.02 0.31 -0.75 4.76 4.32 2b4nA10 ASN 24 HB2 0.10 0.12 0.16 -0.04 2.88 3.22 2b4nA10 ASN 24 HB3 0.06 -0.05 0.04 -0.04 2.79 2.79 2b4nA10 ASN 24 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 2b4nA10 ASN 24 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.62 2b4nA10 TRP 25 H 0.27 0.59 -0.09 -0.55 7.97 8.20 2b4nA10 TRP 25 HA -0.01 -0.03 0.46 -0.75 4.62 4.28 2b4nA10 TRP 25 HB2 -0.02 -0.06 0.11 -0.04 3.23 3.23 2b4nA10 TRP 25 HB3 -0.01 0.11 0.22 -0.04 3.23 3.51 2b4nA10 TRP 25 HD1 -0.03 -0.04 0.03 -0.04 7.22 7.14 2b4nA10 TRP 25 HE1 -0.04 -0.03 -0.01 -0.04 10.20 10.08 2b4nA10 TRP 25 HE3 -0.17 0.02 0.08 -0.04 7.59 7.48 2b4nA10 TRP 25 HZ2 -0.06 -0.02 0.00 -0.04 7.44 7.32 2b4nA10 TRP 25 HZ3 -0.20 -0.04 0.01 -0.04 7.13 6.86 2b4nA10 TRP 25 HH2 -0.09 -0.03 0.00 -0.04 7.19 7.03 2b4nA10 LEU 26 H -0.16 0.70 -0.01 -0.55 8.37 8.34 2b4nA10 LEU 26 HA -1.22 0.04 0.35 -0.75 4.35 2.76 2b4nA10 LEU 26 HB2 -0.23 0.06 0.16 -0.04 1.64 1.59 2b4nA10 LEU 26 HB3 -0.37 -0.04 0.00 -0.04 1.64 1.18 2b4nA10 LEU 26 HG -0.44 0.10 0.06 -0.04 1.64 1.32 2b4nA10 LEU 26 HD13 -0.07 -0.04 -0.04 -0.04 0.93 0.74 2b4nA10 LEU 26 HD23 -1.04 -0.02 0.03 -0.04 0.89 -0.18 2b4nA10 LEU 27 H -0.14 0.66 -0.16 -0.55 8.37 8.18 2b4nA10 LEU 27 HA -0.12 -0.01 0.34 -0.75 4.35 3.82 2b4nA10 LEU 27 HB2 -0.04 0.08 0.09 -0.04 1.64 1.73 2b4nA10 LEU 27 HB3 -0.05 -0.07 -0.02 -0.04 1.64 1.47 2b4nA10 LEU 27 HG -0.05 0.12 -0.02 -0.04 1.64 1.65 2b4nA10 LEU 27 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 2b4nA10 LEU 27 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2b4nA10 ALA 28 H -0.07 0.58 -0.12 -0.55 8.40 8.25 2b4nA10 ALA 28 HA -0.03 -0.04 0.44 -0.75 4.34 3.96 2b4nA10 ALA 28 HB3 0.05 -0.02 0.12 -0.04 1.41 1.52 2b4nA10 GLN 29 H -0.22 0.70 -0.11 -0.55 8.47 8.29 2b4nA10 GLN 29 HA -0.04 0.02 0.77 -0.75 4.36 4.36 2b4nA10 GLN 29 HB2 0.12 -0.05 0.05 -0.04 2.15 2.24 2b4nA10 GLN 29 HB3 -0.23 0.05 0.19 -0.04 2.02 2.00 2b4nA10 GLN 29 HG2 0.17 -0.03 0.04 -0.04 2.40 2.53 2b4nA10 GLN 29 HG3 -0.02 -0.04 -0.00 -0.04 2.39 2.28 2b4nA10 GLN 29 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 2b4nA10 GLN 29 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 2b4nA10 LYS 30 H -0.08 0.28 -0.12 -0.55 8.42 7.95 2b4nA10 LYS 30 HA -0.14 0.12 0.79 -0.75 4.32 4.34 2b4nA10 LYS 30 HB2 -0.13 0.27 -0.04 -0.04 1.87 1.93 2b4nA10 LYS 30 HB3 -0.08 -0.06 0.12 -0.04 1.79 1.73 2b4nA10 LYS 30 HG2 -0.15 0.04 -0.01 -0.04 1.46 1.30 2b4nA10 LYS 30 HG3 -0.09 -0.08 -0.01 -0.04 1.46 1.23 2b4nA10 LYS 30 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.61 2b4nA10 LYS 30 HD3 -0.08 -0.00 -0.03 -0.04 1.68 1.53 2b4nA10 LYS 30 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.84 2b4nA10 LYS 30 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.84 2b4nA10 GLY 31 H -0.05 0.13 -0.17 -0.55 8.43 7.79 2b4nA10 GLY 31 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.75 2b4nA10 GLY 31 HA3 -0.03 0.03 0.36 -0.51 4.01 3.86 2b4nA10 LYS 32 H -0.03 0.11 -0.22 -0.55 8.42 7.72 2b4nA10 LYS 32 HA -0.02 0.06 0.71 -0.75 4.32 4.32 2b4nA10 LYS 32 HB2 -0.03 0.19 -0.19 -0.04 1.87 1.80 2b4nA10 LYS 32 HB3 -0.04 0.00 -0.08 -0.04 1.79 1.64 2b4nA10 LYS 32 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 2b4nA10 LYS 32 HG3 -0.03 -0.04 -0.25 -0.04 1.46 1.10 2b4nA10 LYS 32 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 2b4nA10 LYS 32 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 2b4nA10 LYS 32 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2b4nA10 LYS 32 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 2b4nA10 LYS 33 H -0.01 0.28 0.14 -0.55 8.42 8.29 2b4nA10 LYS 33 HA -0.02 0.11 0.51 -0.75 4.32 4.16 2b4nA10 LYS 33 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 2b4nA10 LYS 33 HB3 -0.01 0.21 -0.03 -0.04 1.79 1.92 2b4nA10 LYS 33 HG2 0.00 -0.08 -0.20 -0.04 1.46 1.14 2b4nA10 LYS 33 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.31 2b4nA10 LYS 33 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2b4nA10 LYS 33 HD3 0.01 0.04 -0.08 -0.04 1.68 1.60 2b4nA10 LYS 33 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2b4nA10 LYS 33 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 2b4nA10 ASN 34 H -0.03 0.19 -0.02 -0.55 8.53 8.12 2b4nA10 ASN 34 HA 0.03 0.07 0.50 -0.75 4.76 4.61 2b4nA10 ASN 34 HB2 0.01 0.15 -0.13 -0.04 2.88 2.88 2b4nA10 ASN 34 HB3 -0.01 -0.00 0.03 -0.04 2.79 2.78 2b4nA10 ASN 34 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 2b4nA10 ASN 34 HD22 0.06 -0.02 0.03 -0.04 7.74 7.77 2b4nA10 ASP 35 H -0.03 0.21 -0.08 -0.55 8.40 7.95 2b4nA10 ASP 35 HA -0.39 0.10 0.70 -0.75 4.63 4.29 2b4nA10 ASP 35 HB2 -0.17 0.10 -0.20 -0.04 2.71 2.40 2b4nA10 ASP 35 HB3 -0.14 0.02 0.06 -0.04 2.70 2.60 2b4nA10 TRP 36 H 0.11 0.15 0.02 -0.55 7.97 7.70 2b4nA10 TRP 36 HA -0.07 0.08 0.31 -0.75 4.62 4.18 2b4nA10 TRP 36 HB2 -0.18 0.06 -0.02 -0.04 3.23 3.05 2b4nA10 TRP 36 HB3 -0.09 0.01 0.08 -0.04 3.23 3.19 2b4nA10 TRP 36 HD1 -1.23 0.06 -0.36 -0.04 7.22 5.64 2b4nA10 TRP 36 HE1 -0.25 -0.04 0.01 -0.04 10.20 9.88 2b4nA10 TRP 36 HE3 -0.05 0.01 0.02 -0.04 7.59 7.53 2b4nA10 TRP 36 HZ2 -0.02 0.01 0.02 -0.04 7.44 7.41 2b4nA10 TRP 36 HZ3 -0.02 0.05 0.01 -0.04 7.13 7.13 2b4nA10 TRP 36 HH2 -0.01 0.03 0.02 -0.04 7.19 7.18 2b4nA10 LYS 37 H -1.64 -0.03 -0.33 -0.55 8.42 5.87 2b4nA10 LYS 37 HA -0.48 -0.10 0.29 -0.75 4.32 3.27 2b4nA10 LYS 37 HB2 -0.31 -0.03 -0.12 -0.04 1.87 1.36 2b4nA10 LYS 37 HB3 -0.16 0.20 -0.13 -0.04 1.79 1.66 2b4nA10 LYS 37 HG2 -0.07 0.03 -0.36 -0.04 1.46 1.02 2b4nA10 LYS 37 HG3 -0.15 -0.07 -0.05 -0.04 1.46 1.14 2b4nA10 LYS 37 HD2 -0.12 -0.04 -0.02 -0.04 1.69 1.48 2b4nA10 LYS 37 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 2b4nA10 LYS 37 HE2 -0.03 0.05 0.05 -0.04 2.99 3.01 2b4nA10 LYS 37 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.92 2b4nA10 HIS 38 H 0.03 0.02 0.02 -0.55 8.41 7.94 2b4nA10 HIS 38 HA 0.15 0.19 0.62 -0.75 4.63 4.84 2b4nA10 HIS 38 HB2 0.18 -0.04 0.04 -0.04 3.26 3.40 2b4nA10 HIS 38 HB3 0.12 0.03 0.04 -0.04 3.20 3.34 2b4nA10 HIS 38 HD2 0.27 -0.00 0.01 -0.04 6.97 7.20 2b4nA10 HIS 38 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 2b4nA10 ASN 39 H 0.09 -0.04 -0.12 -0.55 8.53 7.91 2b4nA10 ASN 39 HA 0.07 0.09 0.37 -0.75 4.76 4.53 2b4nA10 ASN 39 HB2 0.00 -0.03 0.15 -0.04 2.88 2.96 2b4nA10 ASN 39 HB3 0.02 0.04 0.04 -0.04 2.79 2.85 2b4nA10 ASN 39 HD21 0.05 0.06 -0.02 -0.04 7.03 7.08 2b4nA10 ASN 39 HD22 0.07 -0.01 -0.02 -0.04 7.74 7.75 2b4nA10 ILE 40 H 0.05 0.43 0.34 -0.55 8.25 8.53 2b4nA10 ILE 40 HA 0.01 0.08 0.81 -0.75 4.18 4.32 2b4nA10 ILE 40 HB 0.04 0.01 0.09 -0.04 1.89 1.99 2b4nA10 ILE 40 HG12 -0.00 -0.04 -0.12 -0.04 1.49 1.28 2b4nA10 ILE 40 HG13 0.04 0.04 -0.45 -0.04 1.21 0.79 2b4nA10 ILE 40 HG23 0.01 0.03 0.03 -0.04 0.93 0.96 2b4nA10 ILE 40 HD13 0.04 0.01 0.05 -0.04 0.88 0.94 2b4nA10 THR 41 H 0.01 0.07 0.11 -0.55 8.28 7.92 2b4nA10 THR 41 HA 0.01 0.05 0.36 -0.75 4.39 4.06 2b4nA10 THR 41 HB 0.01 0.02 0.08 -0.04 4.32 4.39 2b4nA10 THR 41 HG23 0.00 0.00 0.04 -0.04 1.22 1.22 2b4nA10 GLN 42 H 0.01 0.21 0.08 -0.55 8.47 8.22 2b4nA10 GLN 42 HA 0.01 0.15 0.41 -0.75 4.36 4.18 2b4nA10 GLN 42 HB2 0.02 0.20 -0.26 -0.04 2.15 2.07 2b4nA10 GLN 42 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 2b4nA10 GLN 42 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 2b4nA10 GLN 42 HG3 0.01 0.02 0.06 -0.04 2.39 2.44 2b4nA10 GLN 42 HE21 0.01 -0.03 0.01 -0.04 6.97 6.93 2b4nA10 GLN 42 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66