============================================================================= 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 8.925 17.812 -6.848 -99.200 -91.000 PHE 6 1.000 0.526 32.216 -3.362 -99.200 -91.000 TYR 10 0.840 -4.568 18.675 0.729 -99.200 -91.000 HIS 18 0.900 -4.575 10.714 -2.873 -99.200 -91.000 PHE 22 1.000 -3.132 3.385 -7.294 -99.200 -91.000 TRP 25 1.040 -3.361 -3.669 -6.772 -99.200 -91.000 TRP6 25 1.020 -2.363 -2.288 -8.452 -99.200 -91.000 TRP 36 1.040 -0.421 -17.960 5.447 -99.200 -91.000 TRP6 36 1.020 -2.763 -18.079 4.977 -99.200 -91.000 HIS 38 0.900 -5.079 -20.049 8.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4nA17 TYR 1 HA 0.00 -0.02 0.18 -0.75 4.56 3.97 2b4nA17 TYR 1 HB2 0.00 -0.04 0.10 -0.04 3.06 3.07 2b4nA17 TYR 1 HB3 -0.00 0.00 0.07 -0.04 2.98 3.02 2b4nA17 TYR 1 HD2 0.00 -0.02 0.06 -0.04 7.15 7.15 2b4nA17 TYR 1 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 2b4nA17 ALA 2 H -0.06 0.25 0.18 -0.55 8.40 8.23 2b4nA17 ALA 2 HA -0.10 0.04 0.73 -0.75 4.34 4.26 2b4nA17 ALA 2 HB3 -0.19 -0.00 -0.03 -0.04 1.41 1.15 2b4nA17 GLU 3 H -0.04 0.05 0.10 -0.55 8.60 8.17 2b4nA17 GLU 3 HA -0.00 -0.02 0.37 -0.75 4.29 3.88 2b4nA17 GLU 3 HB2 -0.02 -0.00 -0.08 -0.04 2.09 1.94 2b4nA17 GLU 3 HB3 -0.01 0.21 0.10 -0.04 1.99 2.25 2b4nA17 GLU 3 HG2 0.01 -0.14 -0.00 -0.04 2.34 2.17 2b4nA17 GLU 3 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 2b4nA17 GLY 4 H 0.02 0.14 -0.03 -0.55 8.43 8.02 2b4nA17 GLY 4 HA2 0.06 0.17 0.51 -0.51 4.01 4.24 2b4nA17 GLY 4 HA3 0.04 -0.00 0.28 -0.51 4.01 3.82 2b4nA17 THR 5 H 0.06 0.25 -0.09 -0.55 8.28 7.95 2b4nA17 THR 5 HA 0.06 0.19 0.76 -0.75 4.39 4.64 2b4nA17 THR 5 HB 0.04 0.03 0.19 -0.04 4.32 4.54 2b4nA17 THR 5 HG23 0.04 0.03 0.03 -0.04 1.22 1.27 2b4nA17 PHE 6 H 0.11 0.15 -0.28 -0.55 8.34 7.77 2b4nA17 PHE 6 HA -0.00 0.17 0.67 -0.75 4.62 4.71 2b4nA17 PHE 6 HB2 -0.00 0.12 -0.20 -0.04 3.15 3.03 2b4nA17 PHE 6 HB3 -0.00 -0.13 -0.11 -0.04 3.06 2.78 2b4nA17 PHE 6 HD2 -0.00 0.00 0.00 -0.04 7.28 7.24 2b4nA17 PHE 6 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 2b4nA17 PHE 6 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 2b4nA17 ILE 7 H -0.09 -0.00 -0.05 -0.55 8.25 7.56 2b4nA17 ILE 7 HA -0.24 0.25 0.79 -0.75 4.18 4.22 2b4nA17 ILE 7 HB -0.36 -0.09 0.11 -0.04 1.89 1.51 2b4nA17 ILE 7 HG12 -0.69 0.13 -0.06 -0.04 1.49 0.84 2b4nA17 ILE 7 HG13 -2.12 -0.11 -0.46 -0.04 1.21 -1.52 2b4nA17 ILE 7 HG23 -0.19 0.03 -0.02 -0.04 0.93 0.72 2b4nA17 ILE 7 HD13 -0.52 0.01 -0.04 -0.04 0.88 0.29 2b4nA17 SER 8 H -0.11 0.13 0.00 -0.55 8.46 7.94 2b4nA17 SER 8 HA -0.01 0.08 0.47 -0.75 4.49 4.28 2b4nA17 SER 8 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 2b4nA17 SER 8 HB3 -0.03 0.22 -0.04 -0.04 3.93 4.04 2b4nA17 ASP 9 H -0.02 0.15 0.02 -0.55 8.40 7.99 2b4nA17 ASP 9 HA -0.21 0.22 0.82 -0.75 4.63 4.71 2b4nA17 ASP 9 HB2 -0.03 -0.02 0.18 -0.04 2.71 2.80 2b4nA17 ASP 9 HB3 -0.11 0.11 0.11 -0.04 2.70 2.77 2b4nA17 TYR 10 H -0.09 0.19 -0.05 -0.55 8.29 7.79 2b4nA17 TYR 10 HA 0.01 0.02 0.42 -0.75 4.56 4.25 2b4nA17 TYR 10 HB2 -0.01 -0.16 0.08 -0.04 3.06 2.94 2b4nA17 TYR 10 HB3 -0.00 0.07 0.09 -0.04 2.98 3.09 2b4nA17 TYR 10 HD2 -0.01 -0.06 -0.19 -0.04 7.15 6.86 2b4nA17 TYR 10 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2b4nA17 SER 11 H 0.16 -0.08 0.14 -0.55 8.46 8.14 2b4nA17 SER 11 HA 0.08 0.14 0.58 -0.75 4.49 4.53 2b4nA17 SER 11 HB2 0.04 -0.04 0.05 -0.04 3.95 3.95 2b4nA17 SER 11 HB3 0.02 0.03 0.02 -0.04 3.93 3.95 2b4nA17 ILE 12 H 0.07 0.21 0.18 -0.55 8.25 8.16 2b4nA17 ILE 12 HA 0.02 0.12 0.43 -0.75 4.18 4.00 2b4nA17 ILE 12 HB 0.05 -0.05 0.14 -0.04 1.89 1.99 2b4nA17 ILE 12 HG12 0.10 0.05 0.06 -0.04 1.49 1.66 2b4nA17 ILE 12 HG13 0.10 -0.03 0.10 -0.04 1.21 1.34 2b4nA17 ILE 12 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 2b4nA17 ILE 12 HD13 0.09 0.05 0.07 -0.04 0.88 1.05 2b4nA17 ALA 13 H 0.06 -0.02 -0.11 -0.55 8.40 7.78 2b4nA17 ALA 13 HA -0.01 0.12 0.30 -0.75 4.34 3.99 2b4nA17 ALA 13 HB3 -0.02 0.01 0.05 -0.04 1.41 1.42 2b4nA17 MET 14 H 0.02 0.07 -0.20 -0.55 8.47 7.81 2b4nA17 MET 14 HA -0.16 0.11 0.52 -0.75 4.52 4.23 2b4nA17 MET 14 HB2 0.03 0.05 0.03 -0.04 2.15 2.23 2b4nA17 MET 14 HB3 -0.09 0.04 0.01 -0.04 2.03 1.94 2b4nA17 MET 14 HG2 -0.19 0.03 -0.03 -0.04 2.63 2.40 2b4nA17 MET 14 HG3 -0.47 -0.09 -0.03 -0.04 2.56 1.93 2b4nA17 MET 14 HE3 0.10 0.01 -0.02 -0.04 2.10 2.15 2b4nA17 ASP 15 H -0.13 0.54 -0.01 -0.55 8.40 8.25 2b4nA17 ASP 15 HA -0.48 0.02 0.43 -0.75 4.63 3.84 2b4nA17 ASP 15 HB2 -0.05 0.01 0.09 -0.04 2.71 2.71 2b4nA17 ASP 15 HB3 -0.06 -0.01 0.03 -0.04 2.70 2.62 2b4nA17 LYS 16 H -0.09 0.69 -0.24 -0.55 8.42 8.22 2b4nA17 LYS 16 HA -0.03 0.01 0.44 -0.75 4.32 3.99 2b4nA17 LYS 16 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 2b4nA17 LYS 16 HB3 -0.03 0.15 0.14 -0.04 1.79 2.01 2b4nA17 LYS 16 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.24 2b4nA17 LYS 16 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 2b4nA17 LYS 16 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2b4nA17 LYS 16 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2b4nA17 LYS 16 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2b4nA17 LYS 16 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2b4nA17 ILE 17 H -0.10 0.33 -0.14 -0.55 8.25 7.79 2b4nA17 ILE 17 HA 0.03 0.00 0.51 -0.75 4.18 3.97 2b4nA17 ILE 17 HB 0.00 0.10 0.18 -0.04 1.89 2.14 2b4nA17 ILE 17 HG12 -0.04 0.18 0.15 -0.04 1.49 1.74 2b4nA17 ILE 17 HG13 -0.01 -0.03 0.05 -0.04 1.21 1.17 2b4nA17 ILE 17 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.91 2b4nA17 ILE 17 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2b4nA17 HIS 18 H -0.18 0.60 -0.10 -0.55 8.41 8.19 2b4nA17 HIS 18 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 2b4nA17 HIS 18 HB2 -0.09 0.13 0.16 -0.04 3.26 3.42 2b4nA17 HIS 18 HB3 -0.11 -0.04 0.06 -0.04 3.20 3.07 2b4nA17 HIS 18 HD2 0.01 -0.07 -0.06 -0.04 6.97 6.81 2b4nA17 HIS 18 HE1 0.05 -0.02 -0.08 -0.04 7.75 7.66 2b4nA17 GLN 19 H -0.01 0.58 -0.15 -0.55 8.47 8.35 2b4nA17 GLN 19 HA -0.08 0.00 0.53 -0.75 4.36 4.05 2b4nA17 GLN 19 HB2 0.00 0.14 0.18 -0.04 2.15 2.43 2b4nA17 GLN 19 HB3 0.02 -0.06 0.03 -0.04 2.02 1.98 2b4nA17 GLN 19 HG2 -0.06 0.12 0.06 -0.04 2.40 2.48 2b4nA17 GLN 19 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 2b4nA17 GLN 19 HE21 -0.08 -0.01 -0.02 -0.04 6.97 6.83 2b4nA17 GLN 19 HE22 -0.10 -0.00 -0.01 -0.04 7.69 7.54 2b4nA17 GLN 20 H 0.05 0.64 -0.01 -0.55 8.47 8.60 2b4nA17 GLN 20 HA 0.08 -0.03 0.39 -0.75 4.36 4.04 2b4nA17 GLN 20 HB2 0.04 0.01 0.15 -0.04 2.15 2.31 2b4nA17 GLN 20 HB3 0.07 0.13 0.20 -0.04 2.02 2.38 2b4nA17 GLN 20 HG2 0.07 -0.01 -0.14 -0.04 2.40 2.27 2b4nA17 GLN 20 HG3 0.05 -0.04 0.06 -0.04 2.39 2.42 2b4nA17 GLN 20 HE21 0.05 0.03 -0.01 -0.04 6.97 7.00 2b4nA17 GLN 20 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.66 2b4nA17 ASP 21 H 0.15 0.58 -0.20 -0.55 8.40 8.38 2b4nA17 ASP 21 HA 0.16 -0.01 0.44 -0.75 4.63 4.47 2b4nA17 ASP 21 HB2 0.29 0.17 0.15 -0.04 2.71 3.27 2b4nA17 ASP 21 HB3 0.19 -0.05 0.05 -0.04 2.70 2.85 2b4nA17 PHE 22 H 0.45 0.41 -0.13 -0.55 8.34 8.52 2b4nA17 PHE 22 HA 0.42 -0.01 0.46 -0.75 4.62 4.74 2b4nA17 PHE 22 HB2 0.18 0.10 0.21 -0.04 3.15 3.59 2b4nA17 PHE 22 HB3 0.35 -0.06 0.02 -0.04 3.06 3.34 2b4nA17 PHE 22 HD2 0.20 -0.02 0.01 -0.04 7.28 7.44 2b4nA17 PHE 22 HE2 0.03 -0.02 -0.00 -0.04 7.38 7.35 2b4nA17 PHE 22 HZ -0.04 -0.02 -0.01 -0.04 7.32 7.22 2b4nA17 VAL 23 H 0.23 0.65 -0.08 -0.55 8.24 8.49 2b4nA17 VAL 23 HA 0.05 -0.02 0.43 -0.75 4.13 3.84 2b4nA17 VAL 23 HB 0.08 0.13 0.18 -0.04 2.12 2.47 2b4nA17 VAL 23 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2b4nA17 VAL 23 HG23 0.06 0.01 -0.02 -0.04 0.95 0.97 2b4nA17 ASN 24 H 0.13 0.64 -0.08 -0.55 8.53 8.68 2b4nA17 ASN 24 HA 0.05 -0.05 0.35 -0.75 4.76 4.36 2b4nA17 ASN 24 HB2 0.13 0.11 0.18 -0.04 2.88 3.26 2b4nA17 ASN 24 HB3 0.08 -0.03 0.04 -0.04 2.79 2.85 2b4nA17 ASN 24 HD21 0.08 -0.01 0.01 -0.04 7.03 7.06 2b4nA17 ASN 24 HD22 0.06 -0.06 -0.04 -0.04 7.74 7.66 2b4nA17 TRP 25 H 0.28 0.55 -0.07 -0.55 7.97 8.18 2b4nA17 TRP 25 HA -0.02 0.01 0.41 -0.75 4.62 4.26 2b4nA17 TRP 25 HB2 -0.09 -0.05 0.11 -0.04 3.23 3.16 2b4nA17 TRP 25 HB3 -0.09 0.11 0.23 -0.04 3.23 3.44 2b4nA17 TRP 25 HD1 -0.06 -0.01 -0.01 -0.04 7.22 7.10 2b4nA17 TRP 25 HE1 -0.07 -0.01 -0.05 -0.04 10.20 10.03 2b4nA17 TRP 25 HE3 -0.32 0.01 0.10 -0.04 7.59 7.35 2b4nA17 TRP 25 HZ2 -0.07 -0.01 -0.02 -0.04 7.44 7.29 2b4nA17 TRP 25 HZ3 -0.11 -0.04 0.00 -0.04 7.13 6.95 2b4nA17 TRP 25 HH2 -0.06 -0.02 -0.01 -0.04 7.19 7.05 2b4nA17 LEU 26 H -0.21 0.65 -0.09 -0.55 8.37 8.16 2b4nA17 LEU 26 HA -1.08 -0.01 0.36 -0.75 4.35 2.87 2b4nA17 LEU 26 HB2 -0.27 0.06 0.21 -0.04 1.64 1.60 2b4nA17 LEU 26 HB3 -0.40 -0.05 0.01 -0.04 1.64 1.16 2b4nA17 LEU 26 HG -0.84 0.13 0.07 -0.04 1.64 0.96 2b4nA17 LEU 26 HD13 -0.13 -0.03 -0.03 -0.04 0.93 0.70 2b4nA17 LEU 26 HD23 -1.31 -0.02 -0.00 -0.04 0.89 -0.48 2b4nA17 LEU 27 H -0.12 0.74 0.07 -0.55 8.37 8.51 2b4nA17 LEU 27 HA -0.10 -0.03 0.31 -0.75 4.35 3.78 2b4nA17 LEU 27 HB2 -0.02 0.05 0.09 -0.04 1.64 1.72 2b4nA17 LEU 27 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 2b4nA17 LEU 27 HG -0.04 0.13 0.08 -0.04 1.64 1.76 2b4nA17 LEU 27 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 2b4nA17 LEU 27 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2b4nA17 ALA 28 H -0.03 0.68 -0.15 -0.55 8.40 8.35 2b4nA17 ALA 28 HA 0.00 -0.07 0.34 -0.75 4.34 3.86 2b4nA17 ALA 28 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2b4nA17 GLN 29 H -0.11 0.50 -0.16 -0.55 8.47 8.15 2b4nA17 GLN 29 HA -0.02 0.01 0.44 -0.75 4.36 4.03 2b4nA17 GLN 29 HB2 -0.20 0.07 0.12 -0.04 2.15 2.11 2b4nA17 GLN 29 HB3 -0.03 -0.09 0.07 -0.04 2.02 1.93 2b4nA17 GLN 29 HG2 0.08 -0.05 0.00 -0.04 2.40 2.39 2b4nA17 GLN 29 HG3 0.12 0.14 0.07 -0.04 2.39 2.68 2b4nA17 GLN 29 HE21 0.22 0.00 -0.00 -0.04 6.97 7.15 2b4nA17 GLN 29 HE22 0.28 -0.06 -0.01 -0.04 7.69 7.86 2b4nA17 LYS 30 H -0.12 0.45 -0.11 -0.55 8.42 8.08 2b4nA17 LYS 30 HA -0.08 -0.06 0.51 -0.75 4.32 3.94 2b4nA17 LYS 30 HB2 -0.08 0.11 0.16 -0.04 1.87 2.03 2b4nA17 LYS 30 HB3 -0.06 -0.03 -0.01 -0.04 1.79 1.65 2b4nA17 LYS 30 HG2 -0.08 -0.07 0.00 -0.04 1.46 1.27 2b4nA17 LYS 30 HG3 -0.08 -0.05 0.04 -0.04 1.46 1.33 2b4nA17 LYS 30 HD2 -0.18 0.04 -0.04 -0.04 1.69 1.47 2b4nA17 LYS 30 HD3 -0.17 -0.02 -0.30 -0.04 1.68 1.14 2b4nA17 LYS 30 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.78 2b4nA17 LYS 30 HE3 -0.23 -0.04 -0.04 -0.04 2.99 2.64 2b4nA17 GLY 31 H -0.05 0.35 -0.21 -0.55 8.43 7.97 2b4nA17 GLY 31 HA2 -0.06 0.07 0.23 -0.51 4.01 3.74 2b4nA17 GLY 31 HA3 -0.07 0.10 0.73 -0.51 4.01 4.26 2b4nA17 LYS 32 H -0.11 0.11 0.13 -0.55 8.42 8.00 2b4nA17 LYS 32 HA -0.07 -0.04 0.38 -0.75 4.32 3.83 2b4nA17 LYS 32 HB2 -0.09 -0.02 0.03 -0.04 1.87 1.74 2b4nA17 LYS 32 HB3 -0.04 0.14 -0.11 -0.04 1.79 1.74 2b4nA17 LYS 32 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.44 2b4nA17 LYS 32 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 2b4nA17 LYS 32 HD2 0.07 -0.03 0.00 -0.04 1.69 1.70 2b4nA17 LYS 32 HD3 -0.10 -0.00 0.05 -0.04 1.68 1.59 2b4nA17 LYS 32 HE2 0.10 -0.03 0.00 -0.04 2.99 3.03 2b4nA17 LYS 32 HE3 0.22 0.02 0.02 -0.04 2.99 3.21 2b4nA17 LYS 33 H 0.03 0.25 -0.02 -0.55 8.42 8.13 2b4nA17 LYS 33 HA 0.04 -0.00 0.59 -0.75 4.32 4.20 2b4nA17 LYS 33 HB2 -0.00 0.29 -0.36 -0.04 1.87 1.76 2b4nA17 LYS 33 HB3 0.00 0.11 -0.21 -0.04 1.79 1.65 2b4nA17 LYS 33 HG2 0.02 -0.16 0.09 -0.04 1.46 1.37 2b4nA17 LYS 33 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.37 2b4nA17 LYS 33 HD2 0.00 0.01 -0.46 -0.04 1.69 1.20 2b4nA17 LYS 33 HD3 0.03 0.06 -0.29 -0.04 1.68 1.43 2b4nA17 LYS 33 HE2 0.02 -0.10 0.00 -0.04 2.99 2.88 2b4nA17 LYS 33 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2b4nA17 ASN 34 H 0.04 0.07 0.10 -0.55 8.53 8.20 2b4nA17 ASN 34 HA 0.04 -0.02 0.31 -0.75 4.76 4.34 2b4nA17 ASN 34 HB2 0.05 -0.03 -0.13 -0.04 2.88 2.73 2b4nA17 ASN 34 HB3 0.08 0.20 0.34 -0.04 2.79 3.37 2b4nA17 ASN 34 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.97 2b4nA17 ASN 34 HD22 0.05 -0.03 -0.00 -0.04 7.74 7.71 2b4nA17 ASP 35 H 0.05 0.02 0.00 -0.55 8.40 7.92 2b4nA17 ASP 35 HA 0.03 0.01 0.23 -0.75 4.63 4.16 2b4nA17 ASP 35 HB2 0.01 0.14 -0.23 -0.04 2.71 2.59 2b4nA17 ASP 35 HB3 -0.02 0.01 0.02 -0.04 2.70 2.68 2b4nA17 TRP 36 H 0.19 0.05 -0.26 -0.55 7.97 7.41 2b4nA17 TRP 36 HA -0.06 0.10 0.31 -0.75 4.62 4.21 2b4nA17 TRP 36 HB2 -0.05 0.02 0.01 -0.04 3.23 3.17 2b4nA17 TRP 36 HB3 -0.05 -0.00 0.10 -0.04 3.23 3.24 2b4nA17 TRP 36 HD1 -0.06 0.01 0.03 -0.04 7.22 7.16 2b4nA17 TRP 36 HE1 -0.10 0.01 -0.02 -0.04 10.20 10.05 2b4nA17 TRP 36 HE3 -0.08 0.14 -0.00 -0.04 7.59 7.61 2b4nA17 TRP 36 HZ2 -0.19 0.03 -0.02 -0.04 7.44 7.22 2b4nA17 TRP 36 HZ3 -0.06 0.01 -0.01 -0.04 7.13 7.03 2b4nA17 TRP 36 HH2 -0.06 0.03 0.00 -0.04 7.19 7.12 2b4nA17 LYS 37 H -0.36 0.38 0.27 -0.55 8.42 8.16 2b4nA17 LYS 37 HA -0.80 0.09 0.57 -0.75 4.32 3.42 2b4nA17 LYS 37 HB2 -0.18 0.07 0.01 -0.04 1.87 1.73 2b4nA17 LYS 37 HB3 -0.19 -0.03 0.10 -0.04 1.79 1.62 2b4nA17 LYS 37 HG2 -0.20 0.07 -0.15 -0.04 1.46 1.14 2b4nA17 LYS 37 HG3 -0.14 -0.11 -0.89 -0.04 1.46 0.27 2b4nA17 LYS 37 HD2 -0.07 0.00 -0.10 -0.04 1.69 1.49 2b4nA17 LYS 37 HD3 -0.08 -0.01 -0.05 -0.04 1.68 1.49 2b4nA17 LYS 37 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2b4nA17 LYS 37 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 2b4nA17 HIS 38 H -2.27 0.12 -0.05 -0.55 8.41 5.66 2b4nA17 HIS 38 HA -0.33 -0.01 0.30 -0.75 4.63 3.84 2b4nA17 HIS 38 HB2 -0.24 0.18 0.08 -0.04 3.26 3.25 2b4nA17 HIS 38 HB3 -0.13 -0.03 0.17 -0.04 3.20 3.17 2b4nA17 HIS 38 HD2 -0.33 0.05 -0.22 -0.04 6.97 6.42 2b4nA17 HIS 38 HE1 0.25 0.01 -0.01 -0.04 7.75 7.95 2b4nA17 ASN 39 H -0.08 0.10 -0.15 -0.55 8.53 7.85 2b4nA17 ASN 39 HA -0.01 0.14 0.73 -0.75 4.76 4.86 2b4nA17 ASN 39 HB2 -0.09 0.03 -0.15 -0.04 2.88 2.63 2b4nA17 ASN 39 HB3 -0.01 0.20 0.17 -0.04 2.79 3.11 2b4nA17 ASN 39 HD21 0.02 -0.11 -0.09 -0.04 7.03 6.80 2b4nA17 ASN 39 HD22 0.04 0.28 0.00 -0.04 7.74 8.02 2b4nA17 ILE 40 H 0.04 0.17 0.02 -0.55 8.25 7.93 2b4nA17 ILE 40 HA 0.06 -0.06 0.37 -0.75 4.18 3.80 2b4nA17 ILE 40 HB 0.03 0.01 0.05 -0.04 1.89 1.94 2b4nA17 ILE 40 HG12 0.04 -0.11 -0.09 -0.04 1.49 1.30 2b4nA17 ILE 40 HG13 0.04 -0.05 -0.02 -0.04 1.21 1.14 2b4nA17 ILE 40 HG23 0.03 0.02 -0.23 -0.04 0.93 0.71 2b4nA17 ILE 40 HD13 0.03 0.02 -0.01 -0.04 0.88 0.87 2b4nA17 THR 41 H 0.10 0.05 -0.02 -0.55 8.28 7.86 2b4nA17 THR 41 HA 0.13 0.12 0.34 -0.75 4.39 4.23 2b4nA17 THR 41 HB 0.12 -0.04 0.08 -0.04 4.32 4.44 2b4nA17 THR 41 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 2b4nA17 GLN 42 H 0.05 -0.07 -0.44 -0.55 8.47 7.47 2b4nA17 GLN 42 HA 0.05 0.11 0.27 -0.75 4.36 4.04 2b4nA17 GLN 42 HB2 0.03 -0.03 0.01 -0.04 2.15 2.12 2b4nA17 GLN 42 HB3 0.04 -0.02 -0.00 -0.04 2.02 2.00 2b4nA17 GLN 42 HG2 0.03 -0.03 0.00 -0.04 2.40 2.36 2b4nA17 GLN 42 HG3 0.04 0.03 0.01 -0.04 2.39 2.42 2b4nA17 GLN 42 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 2b4nA17 GLN 42 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67