============================================================================= 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 -14.838 17.947 -10.032 -99.200 -91.000 PHE 6 1.000 -4.597 25.583 -4.630 -99.200 -91.000 TYR 10 0.840 -0.454 18.718 4.060 -99.200 -91.000 HIS 18 0.900 -4.582 10.527 -3.182 -99.200 -91.000 PHE 22 1.000 -3.118 3.898 -6.934 -99.200 -91.000 TRP 25 1.040 -3.531 -4.233 -6.411 -99.200 -91.000 TRP6 25 1.020 -2.617 -3.121 -8.323 -99.200 -91.000 TRP 36 1.040 -2.125 -18.942 4.707 -99.200 -91.000 TRP6 36 1.020 -3.186 -20.274 3.027 -99.200 -91.000 HIS 38 0.900 -3.077 -13.413 9.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4nA11 TYR 1 HA 0.01 -0.09 0.21 -0.75 4.56 3.94 2b4nA11 TYR 1 HB2 0.01 -0.01 0.06 -0.04 3.06 3.08 2b4nA11 TYR 1 HB3 0.02 -0.01 -0.00 -0.04 2.98 2.94 2b4nA11 TYR 1 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 2b4nA11 TYR 1 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 2b4nA11 ALA 2 H -1.16 -0.01 0.07 -0.55 8.40 6.76 2b4nA11 ALA 2 HA -0.39 -0.04 0.36 -0.75 4.34 3.52 2b4nA11 ALA 2 HB3 -0.06 0.04 0.02 -0.04 1.41 1.36 2b4nA11 GLU 3 H -0.06 0.23 0.21 -0.55 8.60 8.44 2b4nA11 GLU 3 HA 0.03 0.15 0.46 -0.75 4.29 4.17 2b4nA11 GLU 3 HB2 -0.05 -0.01 -0.39 -0.04 2.09 1.60 2b4nA11 GLU 3 HB3 0.01 -0.04 -0.07 -0.04 1.99 1.85 2b4nA11 GLU 3 HG2 0.12 -0.21 0.10 -0.04 2.34 2.31 2b4nA11 GLU 3 HG3 0.03 0.28 0.10 -0.04 2.34 2.71 2b4nA11 GLY 4 H 0.07 0.05 0.01 -0.55 8.43 8.01 2b4nA11 GLY 4 HA2 0.03 0.08 0.48 -0.51 4.01 4.09 2b4nA11 GLY 4 HA3 0.03 0.12 0.38 -0.51 4.01 4.03 2b4nA11 THR 5 H 0.03 0.25 -0.01 -0.55 8.28 8.00 2b4nA11 THR 5 HA 0.02 0.13 0.81 -0.75 4.39 4.59 2b4nA11 THR 5 HB -0.01 0.01 0.08 -0.04 4.32 4.36 2b4nA11 THR 5 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2b4nA11 PHE 6 H 0.17 0.11 -0.10 -0.55 8.34 7.97 2b4nA11 PHE 6 HA 0.00 0.10 0.36 -0.75 4.62 4.33 2b4nA11 PHE 6 HB2 0.00 -0.01 0.11 -0.04 3.15 3.21 2b4nA11 PHE 6 HB3 0.01 -0.04 0.04 -0.04 3.06 3.04 2b4nA11 PHE 6 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.16 2b4nA11 PHE 6 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 2b4nA11 PHE 6 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 2b4nA11 ILE 7 H 0.08 0.08 -0.28 -0.55 8.25 7.58 2b4nA11 ILE 7 HA -0.13 0.21 0.60 -0.75 4.18 4.10 2b4nA11 ILE 7 HB -0.07 0.18 -0.24 -0.04 1.89 1.71 2b4nA11 ILE 7 HG12 0.02 -0.04 -0.36 -0.04 1.49 1.07 2b4nA11 ILE 7 HG13 -0.05 0.05 0.03 -0.04 1.21 1.20 2b4nA11 ILE 7 HG23 0.21 -0.08 -0.14 -0.04 0.93 0.88 2b4nA11 ILE 7 HD13 0.05 0.01 -0.08 -0.04 0.88 0.83 2b4nA11 SER 8 H -0.03 0.24 0.04 -0.55 8.46 8.16 2b4nA11 SER 8 HA -0.01 0.07 0.60 -0.75 4.49 4.40 2b4nA11 SER 8 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 2b4nA11 SER 8 HB3 -0.02 0.03 0.10 -0.04 3.93 4.00 2b4nA11 ASP 9 H 0.03 0.27 -0.13 -0.55 8.40 8.03 2b4nA11 ASP 9 HA 0.04 0.18 0.57 -0.75 4.63 4.66 2b4nA11 ASP 9 HB2 0.04 0.14 -0.20 -0.04 2.71 2.65 2b4nA11 ASP 9 HB3 0.09 -0.09 -0.10 -0.04 2.70 2.55 2b4nA11 TYR 10 H 0.15 0.19 -0.00 -0.55 8.29 8.08 2b4nA11 TYR 10 HA -0.00 0.20 0.80 -0.75 4.56 4.80 2b4nA11 TYR 10 HB2 0.01 0.08 -0.02 -0.04 3.06 3.09 2b4nA11 TYR 10 HB3 0.02 0.02 0.16 -0.04 2.98 3.13 2b4nA11 TYR 10 HD2 -0.00 0.06 0.09 -0.04 7.15 7.25 2b4nA11 TYR 10 HE2 -0.02 0.04 0.02 -0.04 6.85 6.86 2b4nA11 SER 11 H -0.06 0.23 -0.24 -0.55 8.46 7.85 2b4nA11 SER 11 HA -0.17 0.10 0.84 -0.75 4.49 4.50 2b4nA11 SER 11 HB2 -0.03 0.07 0.18 -0.04 3.95 4.13 2b4nA11 SER 11 HB3 -0.05 0.09 0.34 -0.04 3.93 4.28 2b4nA11 ILE 12 H -0.30 0.18 -0.30 -0.55 8.25 7.27 2b4nA11 ILE 12 HA -0.14 0.14 0.68 -0.75 4.18 4.10 2b4nA11 ILE 12 HB -0.09 0.05 0.13 -0.04 1.89 1.94 2b4nA11 ILE 12 HG12 -0.07 0.15 -0.19 -0.04 1.49 1.35 2b4nA11 ILE 12 HG13 -0.07 -0.22 -0.42 -0.04 1.21 0.46 2b4nA11 ILE 12 HG23 -0.06 0.02 0.07 -0.04 0.93 0.92 2b4nA11 ILE 12 HD13 -0.03 0.03 -0.05 -0.04 0.88 0.79 2b4nA11 ALA 13 H -0.29 -0.02 -0.23 -0.55 8.40 7.31 2b4nA11 ALA 13 HA -0.16 0.22 0.62 -0.75 4.34 4.26 2b4nA11 ALA 13 HB3 -0.48 0.07 -0.04 -0.04 1.41 0.92 2b4nA11 MET 14 H -0.35 0.21 0.12 -0.55 8.47 7.91 2b4nA11 MET 14 HA -0.15 0.14 0.48 -0.75 4.52 4.24 2b4nA11 MET 14 HB2 -0.05 0.06 0.14 -0.04 2.15 2.27 2b4nA11 MET 14 HB3 -0.16 -0.03 0.16 -0.04 2.03 1.97 2b4nA11 MET 14 HG2 0.02 0.04 -0.01 -0.04 2.63 2.65 2b4nA11 MET 14 HG3 -0.23 0.02 -0.23 -0.04 2.56 2.07 2b4nA11 MET 14 HE3 0.04 0.01 0.02 -0.04 2.10 2.13 2b4nA11 ASP 15 H -0.29 0.02 -0.11 -0.55 8.40 7.47 2b4nA11 ASP 15 HA -0.63 0.12 0.41 -0.75 4.63 3.78 2b4nA11 ASP 15 HB2 -0.17 -0.05 0.02 -0.04 2.71 2.47 2b4nA11 ASP 15 HB3 -0.14 0.06 0.01 -0.04 2.70 2.59 2b4nA11 LYS 16 H -0.20 -0.08 -0.40 -0.55 8.42 7.18 2b4nA11 LYS 16 HA -0.11 0.03 0.24 -0.75 4.32 3.73 2b4nA11 LYS 16 HB2 -0.10 -0.02 -0.08 -0.04 1.87 1.63 2b4nA11 LYS 16 HB3 -0.11 0.13 -0.03 -0.04 1.79 1.74 2b4nA11 LYS 16 HG2 -0.05 0.01 -0.25 -0.04 1.46 1.13 2b4nA11 LYS 16 HG3 -0.06 -0.03 -0.00 -0.04 1.46 1.33 2b4nA11 LYS 16 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 2b4nA11 LYS 16 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 2b4nA11 LYS 16 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.87 2b4nA11 LYS 16 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 2b4nA11 ILE 17 H -0.16 0.52 -0.27 -0.55 8.25 7.78 2b4nA11 ILE 17 HA -0.03 -0.01 0.39 -0.75 4.18 3.77 2b4nA11 ILE 17 HB -0.02 0.11 0.12 -0.04 1.89 2.06 2b4nA11 ILE 17 HG12 -0.07 0.11 0.06 -0.04 1.49 1.55 2b4nA11 ILE 17 HG13 -0.00 -0.03 0.02 -0.04 1.21 1.15 2b4nA11 ILE 17 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.88 2b4nA11 ILE 17 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.77 2b4nA11 HIS 18 H -0.27 0.46 -0.14 -0.55 8.41 7.92 2b4nA11 HIS 18 HA -0.17 -0.01 0.37 -0.75 4.63 4.07 2b4nA11 HIS 18 HB2 -0.23 0.09 0.17 -0.04 3.26 3.25 2b4nA11 HIS 18 HB3 -0.33 -0.04 0.06 -0.04 3.20 2.84 2b4nA11 HIS 18 HD2 -0.06 -0.07 -0.02 -0.04 6.97 6.77 2b4nA11 HIS 18 HE1 -0.05 -0.03 -0.05 -0.04 7.75 7.58 2b4nA11 GLN 19 H -0.14 0.37 -0.13 -0.55 8.47 8.02 2b4nA11 GLN 19 HA -0.29 0.01 0.49 -0.75 4.36 3.81 2b4nA11 GLN 19 HB2 -0.07 0.10 0.13 -0.04 2.15 2.28 2b4nA11 GLN 19 HB3 -0.02 -0.03 -0.02 -0.04 2.02 1.91 2b4nA11 GLN 19 HG2 -0.03 -0.00 -0.00 -0.04 2.40 2.32 2b4nA11 GLN 19 HG3 -0.05 -0.00 0.03 -0.04 2.39 2.32 2b4nA11 GLN 19 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.89 2b4nA11 GLN 19 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.53 2b4nA11 GLN 20 H -0.04 0.59 -0.06 -0.55 8.47 8.41 2b4nA11 GLN 20 HA 0.02 -0.03 0.34 -0.75 4.36 3.93 2b4nA11 GLN 20 HB2 0.01 0.12 0.16 -0.04 2.15 2.40 2b4nA11 GLN 20 HB3 0.02 -0.05 0.03 -0.04 2.02 1.99 2b4nA11 GLN 20 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.34 2b4nA11 GLN 20 HG3 -0.02 0.12 -0.01 -0.04 2.39 2.43 2b4nA11 GLN 20 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2b4nA11 GLN 20 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 2b4nA11 ASP 21 H 0.02 0.60 -0.19 -0.55 8.40 8.28 2b4nA11 ASP 21 HA 0.12 -0.01 0.45 -0.75 4.63 4.43 2b4nA11 ASP 21 HB2 0.14 0.15 0.15 -0.04 2.71 3.11 2b4nA11 ASP 21 HB3 0.17 -0.05 0.04 -0.04 2.70 2.82 2b4nA11 PHE 22 H 0.18 0.45 -0.06 -0.55 8.34 8.36 2b4nA11 PHE 22 HA 0.33 -0.01 0.44 -0.75 4.62 4.63 2b4nA11 PHE 22 HB2 0.14 0.10 0.17 -0.04 3.15 3.51 2b4nA11 PHE 22 HB3 0.30 -0.04 0.05 -0.04 3.06 3.32 2b4nA11 PHE 22 HD2 0.11 -0.05 -0.02 -0.04 7.28 7.27 2b4nA11 PHE 22 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 2b4nA11 PHE 22 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2b4nA11 VAL 23 H 0.18 0.64 -0.12 -0.55 8.24 8.39 2b4nA11 VAL 23 HA 0.05 -0.01 0.42 -0.75 4.13 3.84 2b4nA11 VAL 23 HB 0.05 0.11 0.15 -0.04 2.12 2.39 2b4nA11 VAL 23 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.82 2b4nA11 VAL 23 HG23 0.04 0.01 -0.04 -0.04 0.95 0.93 2b4nA11 ASN 24 H 0.12 0.67 -0.06 -0.55 8.53 8.72 2b4nA11 ASN 24 HA 0.05 -0.03 0.34 -0.75 4.76 4.36 2b4nA11 ASN 24 HB2 0.08 -0.01 0.13 -0.04 2.88 3.03 2b4nA11 ASN 24 HB3 0.13 0.13 0.18 -0.04 2.79 3.18 2b4nA11 ASN 24 HD21 0.14 0.05 -0.34 -0.04 7.03 6.84 2b4nA11 ASN 24 HD22 0.08 -0.03 -0.10 -0.04 7.74 7.65 2b4nA11 TRP 25 H 0.31 0.53 -0.14 -0.55 7.97 8.12 2b4nA11 TRP 25 HA 0.01 -0.04 0.39 -0.75 4.62 4.24 2b4nA11 TRP 25 HB2 0.01 -0.05 0.09 -0.04 3.23 3.24 2b4nA11 TRP 25 HB3 0.03 0.13 0.19 -0.04 3.23 3.54 2b4nA11 TRP 25 HD1 -0.02 -0.05 -0.01 -0.04 7.22 7.10 2b4nA11 TRP 25 HE1 -0.04 -0.01 -0.05 -0.04 10.20 10.07 2b4nA11 TRP 25 HE3 -0.10 0.02 0.07 -0.04 7.59 7.54 2b4nA11 TRP 25 HZ2 -0.05 0.00 -0.02 -0.04 7.44 7.33 2b4nA11 TRP 25 HZ3 -0.15 -0.04 -0.00 -0.04 7.13 6.89 2b4nA11 TRP 25 HH2 -0.08 -0.02 -0.01 -0.04 7.19 7.04 2b4nA11 LEU 26 H -0.15 0.62 -0.09 -0.55 8.37 8.20 2b4nA11 LEU 26 HA -1.15 0.05 0.26 -0.75 4.35 2.76 2b4nA11 LEU 26 HB2 -0.23 0.06 0.15 -0.04 1.64 1.57 2b4nA11 LEU 26 HB3 -0.37 -0.05 -0.02 -0.04 1.64 1.16 2b4nA11 LEU 26 HG -0.47 0.12 0.05 -0.04 1.64 1.30 2b4nA11 LEU 26 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 2b4nA11 LEU 26 HD23 -1.16 -0.01 0.00 -0.04 0.89 -0.32 2b4nA11 LEU 27 H -0.12 0.71 -0.11 -0.55 8.37 8.31 2b4nA11 LEU 27 HA -0.11 -0.05 0.35 -0.75 4.35 3.78 2b4nA11 LEU 27 HB2 -0.03 0.10 0.11 -0.04 1.64 1.77 2b4nA11 LEU 27 HB3 -0.04 -0.06 -0.00 -0.04 1.64 1.49 2b4nA11 LEU 27 HG -0.05 0.12 -0.01 -0.04 1.64 1.66 2b4nA11 LEU 27 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2b4nA11 LEU 27 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 2b4nA11 ALA 28 H -0.05 0.71 -0.13 -0.55 8.40 8.38 2b4nA11 ALA 28 HA -0.02 -0.06 0.32 -0.75 4.34 3.82 2b4nA11 ALA 28 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 2b4nA11 GLN 29 H -0.19 0.58 -0.37 -0.55 8.47 7.94 2b4nA11 GLN 29 HA -0.07 -0.10 0.69 -0.75 4.36 4.12 2b4nA11 GLN 29 HB2 0.04 -0.06 -0.12 -0.04 2.15 1.97 2b4nA11 GLN 29 HB3 -0.04 0.07 0.11 -0.04 2.02 2.11 2b4nA11 GLN 29 HG2 -0.02 0.09 -0.03 -0.04 2.40 2.39 2b4nA11 GLN 29 HG3 -0.01 -0.12 -0.00 -0.04 2.39 2.22 2b4nA11 GLN 29 HE21 0.21 0.05 0.02 -0.04 6.97 7.21 2b4nA11 GLN 29 HE22 0.21 -0.04 -0.00 -0.04 7.69 7.82 2b4nA11 LYS 30 H -0.12 0.19 -0.24 -0.55 8.42 7.70 2b4nA11 LYS 30 HA -0.20 0.11 0.69 -0.75 4.32 4.17 2b4nA11 LYS 30 HB2 -0.14 0.08 -0.01 -0.04 1.87 1.75 2b4nA11 LYS 30 HB3 -0.10 -0.08 0.14 -0.04 1.79 1.71 2b4nA11 LYS 30 HG2 -0.09 -0.02 -0.22 -0.04 1.46 1.09 2b4nA11 LYS 30 HG3 -0.12 -0.01 -0.03 -0.04 1.46 1.26 2b4nA11 LYS 30 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.51 2b4nA11 LYS 30 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.54 2b4nA11 LYS 30 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.84 2b4nA11 LYS 30 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2b4nA11 GLY 31 H -0.08 0.09 0.03 -0.55 8.43 7.92 2b4nA11 GLY 31 HA2 -0.06 0.15 0.68 -0.51 4.01 4.28 2b4nA11 GLY 31 HA3 -0.06 -0.02 0.33 -0.51 4.01 3.75 2b4nA11 LYS 32 H -0.07 0.21 0.00 -0.55 8.42 8.01 2b4nA11 LYS 32 HA -0.05 0.10 0.63 -0.75 4.32 4.24 2b4nA11 LYS 32 HB2 -0.04 0.05 -0.21 -0.04 1.87 1.62 2b4nA11 LYS 32 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.81 2b4nA11 LYS 32 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.37 2b4nA11 LYS 32 HG3 -0.07 0.00 -0.01 -0.04 1.46 1.35 2b4nA11 LYS 32 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.64 2b4nA11 LYS 32 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 2b4nA11 LYS 32 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.91 2b4nA11 LYS 32 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 2b4nA11 LYS 33 H -0.07 0.09 0.01 -0.55 8.42 7.89 2b4nA11 LYS 33 HA -0.08 0.16 0.50 -0.75 4.32 4.14 2b4nA11 LYS 33 HB2 -0.22 0.13 0.25 -0.04 1.87 2.00 2b4nA11 LYS 33 HB3 -0.19 -0.02 0.24 -0.04 1.79 1.78 2b4nA11 LYS 33 HG2 -0.08 0.01 0.03 -0.04 1.46 1.38 2b4nA11 LYS 33 HG3 -0.09 -0.11 -0.34 -0.04 1.46 0.88 2b4nA11 LYS 33 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.51 2b4nA11 LYS 33 HD3 -0.19 0.01 -0.03 -0.04 1.68 1.43 2b4nA11 LYS 33 HE2 -0.37 0.06 0.09 -0.04 2.99 2.73 2b4nA11 LYS 33 HE3 -0.12 0.00 0.06 -0.04 2.99 2.89 2b4nA11 ASN 34 H -0.10 0.16 0.21 -0.55 8.53 8.25 2b4nA11 ASN 34 HA -0.11 0.07 0.54 -0.75 4.76 4.50 2b4nA11 ASN 34 HB2 -0.08 0.02 -0.16 -0.04 2.88 2.62 2b4nA11 ASN 34 HB3 -0.06 0.02 0.11 -0.04 2.79 2.83 2b4nA11 ASN 34 HD21 -0.06 0.27 0.01 -0.04 7.03 7.22 2b4nA11 ASN 34 HD22 -0.04 -0.10 0.03 -0.04 7.74 7.59 2b4nA11 ASP 35 H -0.23 0.26 0.12 -0.55 8.40 8.00 2b4nA11 ASP 35 HA -0.02 0.03 0.43 -0.75 4.63 4.31 2b4nA11 ASP 35 HB2 0.03 0.25 0.02 -0.04 2.71 2.96 2b4nA11 ASP 35 HB3 -0.00 -0.00 -0.22 -0.04 2.70 2.44 2b4nA11 TRP 36 H 0.30 0.08 0.08 -0.55 7.97 7.88 2b4nA11 TRP 36 HA 0.03 0.21 0.86 -0.75 4.62 4.97 2b4nA11 TRP 36 HB2 0.11 -0.06 0.16 -0.04 3.23 3.40 2b4nA11 TRP 36 HB3 0.02 0.05 0.04 -0.04 3.23 3.29 2b4nA11 TRP 36 HD1 0.07 -0.01 -0.01 -0.04 7.22 7.23 2b4nA11 TRP 36 HE1 0.02 0.01 -0.03 -0.04 10.20 10.17 2b4nA11 TRP 36 HE3 0.01 0.00 0.05 -0.04 7.59 7.61 2b4nA11 TRP 36 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 2b4nA11 TRP 36 HZ3 0.01 -0.00 0.02 -0.04 7.13 7.11 2b4nA11 TRP 36 HH2 0.01 0.00 0.00 -0.04 7.19 7.16 2b4nA11 LYS 37 H 0.10 0.11 -0.03 -0.55 8.42 8.05 2b4nA11 LYS 37 HA 0.02 0.14 0.52 -0.75 4.32 4.24 2b4nA11 LYS 37 HB2 0.06 0.14 -0.23 -0.04 1.87 1.80 2b4nA11 LYS 37 HB3 -0.09 -0.02 0.08 -0.04 1.79 1.73 2b4nA11 LYS 37 HG2 -0.06 -0.06 -0.06 -0.04 1.46 1.24 2b4nA11 LYS 37 HG3 0.00 0.05 0.00 -0.04 1.46 1.47 2b4nA11 LYS 37 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2b4nA11 LYS 37 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 2b4nA11 LYS 37 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2b4nA11 LYS 37 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2b4nA11 HIS 38 H 0.11 0.22 -0.13 -0.55 8.41 8.06 2b4nA11 HIS 38 HA 0.05 0.18 0.69 -0.75 4.63 4.79 2b4nA11 HIS 38 HB2 0.05 0.02 0.16 -0.04 3.26 3.45 2b4nA11 HIS 38 HB3 0.04 0.05 0.19 -0.04 3.20 3.43 2b4nA11 HIS 38 HD2 0.04 0.02 0.05 -0.04 6.97 7.04 2b4nA11 HIS 38 HE1 0.17 -0.02 -0.01 -0.04 7.75 7.84 2b4nA11 ASN 39 H 0.02 0.16 -0.28 -0.55 8.53 7.88 2b4nA11 ASN 39 HA 0.06 0.16 0.65 -0.75 4.76 4.87 2b4nA11 ASN 39 HB2 0.05 0.04 0.12 -0.04 2.88 3.04 2b4nA11 ASN 39 HB3 0.06 0.08 -0.17 -0.04 2.79 2.72 2b4nA11 ASN 39 HD21 0.03 0.03 0.09 -0.04 7.03 7.14 2b4nA11 ASN 39 HD22 0.03 0.04 -0.03 -0.04 7.74 7.74 2b4nA11 ILE 40 H 0.04 0.29 0.03 -0.55 8.25 8.05 2b4nA11 ILE 40 HA 0.02 0.14 0.69 -0.75 4.18 4.28 2b4nA11 ILE 40 HB 0.01 0.02 -0.43 -0.04 1.89 1.44 2b4nA11 ILE 40 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 2b4nA11 ILE 40 HG13 0.01 0.11 0.03 -0.04 1.21 1.31 2b4nA11 ILE 40 HG23 -0.00 -0.02 -0.19 -0.04 0.93 0.68 2b4nA11 ILE 40 HD13 0.01 0.00 0.09 -0.04 0.88 0.94 2b4nA11 THR 41 H 0.01 0.23 0.18 -0.55 8.28 8.15 2b4nA11 THR 41 HA 0.02 0.13 0.77 -0.75 4.39 4.55 2b4nA11 THR 41 HB 0.02 0.01 -0.15 -0.04 4.32 4.16 2b4nA11 THR 41 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 2b4nA11 GLN 42 H 0.01 0.10 0.05 -0.55 8.47 8.08 2b4nA11 GLN 42 HA 0.01 0.16 0.34 -0.75 4.36 4.12 2b4nA11 GLN 42 HB2 0.01 0.02 0.05 -0.04 2.15 2.19 2b4nA11 GLN 42 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2b4nA11 GLN 42 HG2 0.01 0.01 0.05 -0.04 2.40 2.42 2b4nA11 GLN 42 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 2b4nA11 GLN 42 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 2b4nA11 GLN 42 HE22 0.01 0.01 0.01 -0.04 7.69 7.67