============================================================================= 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 5 1.000 -9.173 15.810 -1.032 -99.200 -91.000 PHE 37 1.000 -2.675 3.895 -14.851 -99.200 -91.000 PHE 40 1.000 3.358 1.156 -9.307 -99.200 -91.000 PHE 62 1.000 7.549 -10.258 -15.625 -99.200 -91.000 PHE 86 1.000 -5.677 0.848 -18.184 -99.200 -91.000 PHE 89 1.000 1.305 0.587 -18.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmzA9 MET 1 HA 0.07 -0.09 0.23 -0.75 4.52 3.98 1zmzA9 MET 1 HB2 0.17 -0.10 0.02 -0.04 2.15 2.20 1zmzA9 MET 1 HB3 0.25 -0.05 -0.03 -0.04 2.03 2.16 1zmzA9 MET 1 HG2 0.11 0.02 0.02 -0.04 2.63 2.74 1zmzA9 MET 1 HG3 0.10 -0.01 -0.06 -0.04 2.56 2.55 1zmzA9 MET 1 HE3 0.02 0.02 -0.08 -0.04 2.10 2.01 1zmzA9 ALA 2 H 0.03 0.09 0.13 -0.55 8.40 8.11 1zmzA9 ALA 2 HA -0.01 -0.03 0.38 -0.75 4.34 3.92 1zmzA9 ALA 2 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1zmzA9 SER 3 H -0.12 0.07 -0.12 -0.55 8.46 7.74 1zmzA9 SER 3 HA -0.22 0.07 0.68 -0.75 4.49 4.26 1zmzA9 SER 3 HB2 -0.20 -0.01 0.06 -0.04 3.95 3.75 1zmzA9 SER 3 HB3 -0.83 -0.00 0.02 -0.04 3.93 3.08 1zmzA9 ASN 4 H -0.23 0.14 0.09 -0.55 8.53 7.98 1zmzA9 ASN 4 HA -0.15 0.11 0.40 -0.75 4.76 4.37 1zmzA9 ASN 4 HB2 -0.09 0.05 0.10 -0.04 2.88 2.90 1zmzA9 ASN 4 HB3 -0.09 0.01 0.19 -0.04 2.79 2.86 1zmzA9 ASN 4 HD21 -0.04 0.09 -0.01 -0.04 7.03 7.03 1zmzA9 ASN 4 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.65 1zmzA9 PHE 5 H -0.24 0.41 0.13 -0.55 8.34 8.09 1zmzA9 PHE 5 HA 0.00 0.07 0.32 -0.75 4.62 4.26 1zmzA9 PHE 5 HB2 0.00 -0.04 -0.15 -0.04 3.15 2.92 1zmzA9 PHE 5 HB3 0.00 0.06 -0.02 -0.04 3.06 3.06 1zmzA9 PHE 5 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.21 1zmzA9 PHE 5 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.28 1zmzA9 PHE 5 HZ 0.00 -0.04 -0.03 -0.04 7.32 7.22 1zmzA9 LYS 6 H 0.07 -0.04 -0.31 -0.55 8.42 7.59 1zmzA9 LYS 6 HA 0.04 -0.11 0.31 -0.75 4.32 3.81 1zmzA9 LYS 6 HB2 0.05 0.18 0.30 -0.04 1.87 2.35 1zmzA9 LYS 6 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 1zmzA9 LYS 6 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1zmzA9 LYS 6 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.29 1zmzA9 LYS 6 HD2 0.04 0.10 -0.43 -0.04 1.69 1.36 1zmzA9 LYS 6 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.60 1zmzA9 LYS 6 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1zmzA9 LYS 6 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.87 1zmzA9 LYS 7 H 0.04 0.02 0.04 -0.55 8.42 7.97 1zmzA9 LYS 7 HA 0.03 -0.06 0.30 -0.75 4.32 3.84 1zmzA9 LYS 7 HB2 0.02 -0.05 -0.01 -0.04 1.87 1.79 1zmzA9 LYS 7 HB3 0.03 0.23 0.34 -0.04 1.79 2.34 1zmzA9 LYS 7 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 1zmzA9 LYS 7 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 1zmzA9 LYS 7 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1zmzA9 LYS 7 HD3 0.01 0.04 0.04 -0.04 1.68 1.72 1zmzA9 LYS 7 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1zmzA9 LYS 7 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1zmzA9 ALA 8 H 0.06 -0.02 -0.02 -0.55 8.40 7.88 1zmzA9 ALA 8 HA 0.08 0.24 0.66 -0.75 4.34 4.57 1zmzA9 ALA 8 HB3 0.21 -0.02 0.04 -0.04 1.41 1.60 1zmzA9 ASN 9 H 0.05 0.12 0.04 -0.55 8.53 8.20 1zmzA9 ASN 9 HA 0.02 0.15 0.79 -0.75 4.76 4.97 1zmzA9 ASN 9 HB2 0.04 0.03 0.03 -0.04 2.88 2.94 1zmzA9 ASN 9 HB3 0.03 0.15 0.28 -0.04 2.79 3.21 1zmzA9 ASN 9 HD21 0.02 0.54 0.11 -0.04 7.03 7.66 1zmzA9 ASN 9 HD22 0.01 -0.18 0.01 -0.04 7.74 7.54 1zmzA9 MET 10 H 0.01 0.21 -0.17 -0.55 8.47 7.98 1zmzA9 MET 10 HA 0.01 0.10 0.51 -0.75 4.52 4.38 1zmzA9 MET 10 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 1zmzA9 MET 10 HB3 0.00 0.04 -0.01 -0.04 2.03 2.02 1zmzA9 MET 10 HG2 0.01 0.01 -0.01 -0.04 2.63 2.59 1zmzA9 MET 10 HG3 0.01 -0.07 -0.10 -0.04 2.56 2.36 1zmzA9 MET 10 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 1zmzA9 ALA 11 H 0.01 0.08 -0.10 -0.55 8.40 7.84 1zmzA9 ALA 11 HA 0.00 0.13 0.65 -0.75 4.34 4.37 1zmzA9 ALA 11 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 1zmzA9 SER 12 H 0.00 0.40 -0.13 -0.55 8.46 8.19 1zmzA9 SER 12 HA 0.01 0.06 0.34 -0.75 4.49 4.14 1zmzA9 SER 12 HB2 0.01 0.16 0.04 -0.04 3.95 4.12 1zmzA9 SER 12 HB3 0.00 -0.08 0.13 -0.04 3.93 3.94 1zmzA9 SER 13 H 0.00 0.19 0.11 -0.55 8.46 8.22 1zmzA9 SER 13 HA -0.00 0.10 0.54 -0.75 4.49 4.37 1zmzA9 SER 13 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 1zmzA9 SER 13 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1zmzA9 SER 14 H -0.00 0.51 -0.12 -0.55 8.46 8.30 1zmzA9 SER 14 HA -0.01 0.08 0.56 -0.75 4.49 4.36 1zmzA9 SER 14 HB2 -0.01 -0.00 0.15 -0.04 3.95 4.05 1zmzA9 SER 14 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 1zmzA9 GLN 15 H -0.02 0.27 0.05 -0.55 8.47 8.23 1zmzA9 GLN 15 HA -0.01 -0.02 0.21 -0.75 4.36 3.78 1zmzA9 GLN 15 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 1zmzA9 GLN 15 HB3 -0.01 0.07 -0.11 -0.04 2.02 1.94 1zmzA9 GLN 15 HG2 -0.01 -0.03 -0.08 -0.04 2.40 2.24 1zmzA9 GLN 15 HG3 -0.01 0.16 -0.04 -0.04 2.39 2.46 1zmzA9 GLN 15 HE21 -0.01 0.08 0.04 -0.04 6.97 7.04 1zmzA9 GLN 15 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 1zmzA9 ARG 16 H -0.00 0.17 0.21 -0.55 8.46 8.28 1zmzA9 ARG 16 HA -0.00 0.10 0.42 -0.75 4.34 4.11 1zmzA9 ARG 16 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 1zmzA9 ARG 16 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 1zmzA9 ARG 16 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1zmzA9 ARG 16 HG3 -0.00 0.08 -0.07 -0.04 1.67 1.64 1zmzA9 ARG 16 HD2 -0.00 0.05 0.05 -0.04 3.22 3.27 1zmzA9 ARG 16 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 1zmzA9 LYS 17 H 0.00 0.09 -0.03 -0.55 8.42 7.92 1zmzA9 LYS 17 HA 0.01 0.09 0.70 -0.75 4.32 4.36 1zmzA9 LYS 17 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1zmzA9 LYS 17 HB3 0.00 0.00 0.10 -0.04 1.79 1.85 1zmzA9 LYS 17 HG2 0.00 0.05 -0.28 -0.04 1.46 1.19 1zmzA9 LYS 17 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.33 1zmzA9 LYS 17 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 1zmzA9 LYS 17 HD3 0.00 0.00 -0.07 -0.04 1.68 1.57 1zmzA9 LYS 17 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1zmzA9 LYS 17 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1zmzA9 ARG 18 H 0.01 0.12 -0.00 -0.55 8.46 8.03 1zmzA9 ARG 18 HA 0.00 0.15 0.67 -0.75 4.34 4.41 1zmzA9 ARG 18 HB2 0.01 -0.04 0.05 -0.04 1.90 1.88 1zmzA9 ARG 18 HB3 0.00 -0.02 -0.07 -0.04 1.80 1.68 1zmzA9 ARG 18 HG2 -0.01 0.10 -0.50 -0.04 1.67 1.22 1zmzA9 ARG 18 HG3 -0.02 -0.01 -0.08 -0.04 1.67 1.52 1zmzA9 ARG 18 HD2 -0.00 0.11 0.04 -0.04 3.22 3.33 1zmzA9 ARG 18 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1zmzA9 MET 19 H 0.01 0.17 0.10 -0.55 8.47 8.21 1zmzA9 MET 19 HA 0.01 0.15 0.86 -0.75 4.52 4.79 1zmzA9 MET 19 HB2 0.02 0.01 -0.05 -0.04 2.15 2.08 1zmzA9 MET 19 HB3 0.02 -0.03 0.10 -0.04 2.03 2.07 1zmzA9 MET 19 HG2 0.01 -0.05 -0.06 -0.04 2.63 2.50 1zmzA9 MET 19 HG3 0.01 0.10 -0.28 -0.04 2.56 2.35 1zmzA9 MET 19 HE3 0.01 0.02 -0.04 -0.04 2.10 2.04 1zmzA9 SER 20 H 0.01 0.13 0.05 -0.55 8.46 8.11 1zmzA9 SER 20 HA 0.01 0.06 0.45 -0.75 4.49 4.26 1zmzA9 SER 20 HB2 0.00 0.08 -0.03 -0.04 3.95 3.96 1zmzA9 SER 20 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 1zmzA9 PRO 21 HA 0.01 0.05 0.39 -0.51 4.44 4.38 1zmzA9 PRO 21 HB2 0.00 -0.03 0.07 -0.04 2.28 2.29 1zmzA9 PRO 21 HB3 0.01 0.12 0.24 -0.04 2.02 2.34 1zmzA9 PRO 21 HG2 0.00 0.04 0.16 -0.04 2.03 2.19 1zmzA9 PRO 21 HG3 0.01 -0.06 0.11 -0.04 2.03 2.05 1zmzA9 PRO 21 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 1zmzA9 PRO 21 HD3 0.01 0.15 0.23 -0.04 3.65 4.00 1zmzA9 LYS 22 H 0.00 0.04 0.11 -0.55 8.42 8.02 1zmzA9 LYS 22 HA 0.00 0.16 0.58 -0.75 4.32 4.31 1zmzA9 LYS 22 HB2 0.00 0.00 0.07 -0.04 1.87 1.91 1zmzA9 LYS 22 HB3 0.00 0.00 0.14 -0.04 1.79 1.89 1zmzA9 LYS 22 HG2 0.00 0.07 -0.21 -0.04 1.46 1.29 1zmzA9 LYS 22 HG3 0.00 0.18 -0.34 -0.04 1.46 1.26 1zmzA9 LYS 22 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1zmzA9 LYS 22 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1zmzA9 LYS 22 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1zmzA9 LYS 22 HE3 0.00 0.01 -0.06 -0.04 2.99 2.91 1zmzA9 PRO 23 HA -0.00 0.09 0.65 -0.51 4.44 4.66 1zmzA9 PRO 23 HB2 -0.00 0.05 0.15 -0.04 2.28 2.44 1zmzA9 PRO 23 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1zmzA9 PRO 23 HG2 -0.00 0.04 0.15 -0.04 2.03 2.17 1zmzA9 PRO 23 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 1zmzA9 PRO 23 HD2 -0.00 0.10 0.16 -0.04 3.68 3.90 1zmzA9 PRO 23 HD3 -0.00 0.11 0.10 -0.04 3.65 3.82 1zmzA9 GLU 24 H -0.00 0.29 -0.07 -0.55 8.60 8.27 1zmzA9 GLU 24 HA -0.01 0.11 0.54 -0.75 4.29 4.17 1zmzA9 GLU 24 HB2 -0.01 0.00 -0.03 -0.04 2.09 2.02 1zmzA9 GLU 24 HB3 -0.01 0.10 0.05 -0.04 1.99 2.09 1zmzA9 GLU 24 HG2 0.00 0.05 -0.14 -0.04 2.34 2.21 1zmzA9 GLU 24 HG3 -0.00 -0.10 -0.61 -0.04 2.34 1.59 1zmzA9 LEU 25 H -0.00 0.22 0.12 -0.55 8.37 8.16 1zmzA9 LEU 25 HA -0.01 0.09 0.59 -0.75 4.35 4.26 1zmzA9 LEU 25 HB2 -0.02 -0.09 0.09 -0.04 1.64 1.58 1zmzA9 LEU 25 HB3 -0.03 0.17 -0.08 -0.04 1.64 1.66 1zmzA9 LEU 25 HG 0.00 0.01 -0.09 -0.04 1.64 1.52 1zmzA9 LEU 25 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.68 1zmzA9 LEU 25 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 1zmzA9 THR 26 H -0.00 0.09 0.13 -0.55 8.28 7.95 1zmzA9 THR 26 HA 0.00 0.23 0.56 -0.75 4.39 4.43 1zmzA9 THR 26 HB -0.00 -0.09 0.22 -0.04 4.32 4.40 1zmzA9 THR 26 HG23 -0.00 0.04 -0.05 -0.04 1.22 1.17 1zmzA9 GLU 27 H 0.00 0.19 0.17 -0.55 8.60 8.41 1zmzA9 GLU 27 HA 0.01 0.10 0.29 -0.75 4.29 3.93 1zmzA9 GLU 27 HB2 0.00 -0.04 0.19 -0.04 2.09 2.19 1zmzA9 GLU 27 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1zmzA9 GLU 27 HG2 0.00 0.06 0.07 -0.04 2.34 2.43 1zmzA9 GLU 27 HG3 0.01 0.04 0.09 -0.04 2.34 2.43 1zmzA9 GLU 28 H 0.00 0.08 -0.00 -0.55 8.60 8.13 1zmzA9 GLU 28 HA 0.02 0.10 0.46 -0.75 4.29 4.11 1zmzA9 GLU 28 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 1zmzA9 GLU 28 HB3 0.00 -0.08 0.09 -0.04 1.99 1.97 1zmzA9 GLU 28 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1zmzA9 GLU 28 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 1zmzA9 GLN 29 H 0.01 0.01 -0.21 -0.55 8.47 7.73 1zmzA9 GLN 29 HA -0.00 0.07 0.41 -0.75 4.36 4.09 1zmzA9 GLN 29 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.13 1zmzA9 GLN 29 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 1zmzA9 GLN 29 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.39 1zmzA9 GLN 29 HG3 -0.01 -0.08 0.05 -0.04 2.39 2.31 1zmzA9 GLN 29 HE21 -0.02 -0.18 0.11 -0.04 6.97 6.84 1zmzA9 GLN 29 HE22 -0.02 0.14 0.07 -0.04 7.69 7.83 1zmzA9 LYS 30 H 0.01 0.61 -0.07 -0.55 8.42 8.43 1zmzA9 LYS 30 HA 0.05 -0.02 0.37 -0.75 4.32 3.96 1zmzA9 LYS 30 HB2 0.03 0.02 0.12 -0.04 1.87 1.99 1zmzA9 LYS 30 HB3 0.04 0.01 -0.01 -0.04 1.79 1.79 1zmzA9 LYS 30 HG2 0.02 0.04 -0.12 -0.04 1.46 1.35 1zmzA9 LYS 30 HG3 0.02 -0.07 -0.07 -0.04 1.46 1.30 1zmzA9 LYS 30 HD2 0.03 0.04 0.04 -0.04 1.69 1.75 1zmzA9 LYS 30 HD3 0.04 -0.09 0.01 -0.04 1.68 1.60 1zmzA9 LYS 30 HE2 0.01 0.02 0.06 -0.04 2.99 3.04 1zmzA9 LYS 30 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 1zmzA9 GLN 31 H 0.04 0.48 -0.06 -0.55 8.47 8.38 1zmzA9 GLN 31 HA 0.06 -0.01 0.41 -0.75 4.36 4.07 1zmzA9 GLN 31 HB2 0.03 -0.03 0.12 -0.04 2.15 2.23 1zmzA9 GLN 31 HB3 0.04 0.12 0.16 -0.04 2.02 2.30 1zmzA9 GLN 31 HG2 0.06 -0.05 -0.04 -0.04 2.40 2.33 1zmzA9 GLN 31 HG3 0.04 -0.03 -0.02 -0.04 2.39 2.34 1zmzA9 GLN 31 HE21 0.09 -0.05 -0.24 -0.04 6.97 6.73 1zmzA9 GLN 31 HE22 0.14 0.03 -0.11 -0.04 7.69 7.70 1zmzA9 GLU 32 H 0.06 0.54 -0.05 -0.55 8.60 8.61 1zmzA9 GLU 32 HA 0.13 0.03 0.30 -0.75 4.29 3.99 1zmzA9 GLU 32 HB2 0.12 0.05 0.13 -0.04 2.09 2.35 1zmzA9 GLU 32 HB3 0.07 -0.01 0.13 -0.04 1.99 2.13 1zmzA9 GLU 32 HG2 0.21 0.11 0.03 -0.04 2.34 2.65 1zmzA9 GLU 32 HG3 0.13 -0.07 -0.08 -0.04 2.34 2.28 1zmzA9 ILE 33 H 0.02 0.45 0.07 -0.55 8.25 8.24 1zmzA9 ILE 33 HA 0.03 0.02 0.49 -0.75 4.18 3.96 1zmzA9 ILE 33 HB -0.08 0.14 0.13 -0.04 1.89 2.03 1zmzA9 ILE 33 HG12 -0.48 0.03 -0.01 -0.04 1.49 0.99 1zmzA9 ILE 33 HG13 -0.83 -0.03 -0.04 -0.04 1.21 0.27 1zmzA9 ILE 33 HG23 -0.24 -0.03 -0.18 -0.04 0.93 0.44 1zmzA9 ILE 33 HD13 -0.14 0.00 -0.01 -0.04 0.88 0.69 1zmzA9 ARG 34 H 0.17 0.46 -0.05 -0.55 8.46 8.49 1zmzA9 ARG 34 HA 0.31 -0.04 0.46 -0.75 4.34 4.32 1zmzA9 ARG 34 HB2 0.19 0.00 0.16 -0.04 1.90 2.21 1zmzA9 ARG 34 HB3 0.09 0.10 0.06 -0.04 1.80 2.01 1zmzA9 ARG 34 HG2 -0.14 -0.09 0.05 -0.04 1.67 1.46 1zmzA9 ARG 34 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 1zmzA9 ARG 34 HD2 -0.04 0.05 -0.02 -0.04 3.22 3.16 1zmzA9 ARG 34 HD3 0.02 0.06 -0.01 -0.04 3.22 3.25 1zmzA9 GLU 35 H 0.13 0.55 -0.09 -0.55 8.60 8.64 1zmzA9 GLU 35 HA 0.07 0.03 0.49 -0.75 4.29 4.13 1zmzA9 GLU 35 HB2 0.07 0.02 0.16 -0.04 2.09 2.30 1zmzA9 GLU 35 HB3 0.09 0.06 0.08 -0.04 1.99 2.18 1zmzA9 GLU 35 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 1zmzA9 GLU 35 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.28 1zmzA9 ALA 36 H 0.23 0.50 -0.14 -0.55 8.40 8.44 1zmzA9 ALA 36 HA 0.13 0.03 0.51 -0.75 4.34 4.25 1zmzA9 ALA 36 HB3 0.39 0.00 0.12 -0.04 1.41 1.88 1zmzA9 PHE 37 H 0.61 0.53 -0.02 -0.55 8.34 8.91 1zmzA9 PHE 37 HA 0.18 -0.06 0.37 -0.75 4.62 4.36 1zmzA9 PHE 37 HB2 0.64 0.08 0.14 -0.04 3.15 3.96 1zmzA9 PHE 37 HB3 0.25 0.09 0.07 -0.04 3.06 3.43 1zmzA9 PHE 37 HD2 0.02 0.06 -0.14 -0.04 7.28 7.18 1zmzA9 PHE 37 HE2 0.05 -0.00 -0.21 -0.04 7.38 7.18 1zmzA9 PHE 37 HZ 0.08 0.13 0.21 -0.04 7.32 7.70 1zmzA9 ASP 38 H 0.22 0.47 -0.22 -0.55 8.40 8.32 1zmzA9 ASP 38 HA 0.08 0.11 0.41 -0.75 4.63 4.48 1zmzA9 ASP 38 HB2 0.04 0.06 0.10 -0.04 2.71 2.87 1zmzA9 ASP 38 HB3 0.04 0.06 0.07 -0.04 2.70 2.84 1zmzA9 LEU 39 H -0.03 0.49 -0.22 -0.55 8.37 8.07 1zmzA9 LEU 39 HA -0.17 -0.00 0.44 -0.75 4.35 3.86 1zmzA9 LEU 39 HB2 -0.17 0.11 0.15 -0.04 1.64 1.68 1zmzA9 LEU 39 HB3 -0.50 0.09 0.16 -0.04 1.64 1.35 1zmzA9 LEU 39 HG -0.72 -0.04 -0.19 -0.04 1.64 0.65 1zmzA9 LEU 39 HD13 -0.17 -0.01 0.03 -0.04 0.93 0.74 1zmzA9 LEU 39 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.50 1zmzA9 PHE 40 H -0.23 0.37 -0.22 -0.55 8.34 7.71 1zmzA9 PHE 40 HA -0.08 0.08 0.69 -0.75 4.62 4.55 1zmzA9 PHE 40 HB2 -0.29 0.05 0.10 -0.04 3.15 2.97 1zmzA9 PHE 40 HB3 -0.18 -0.15 0.06 -0.04 3.06 2.75 1zmzA9 PHE 40 HD2 -0.12 0.04 -0.02 -0.04 7.28 7.14 1zmzA9 PHE 40 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.23 1zmzA9 PHE 40 HZ -0.04 -0.01 -0.18 -0.04 7.32 7.05 1zmzA9 ASP 41 H -0.05 0.73 0.05 -0.55 8.40 8.57 1zmzA9 ASP 41 HA -0.01 0.01 0.69 -0.75 4.63 4.56 1zmzA9 ASP 41 HB2 -0.09 -0.04 -0.01 -0.04 2.71 2.53 1zmzA9 ASP 41 HB3 0.13 0.13 0.13 -0.04 2.70 3.05 1zmzA9 ALA 42 H -0.01 0.26 -0.04 -0.55 8.40 8.05 1zmzA9 ALA 42 HA -0.01 0.22 0.65 -0.75 4.34 4.45 1zmzA9 ALA 42 HB3 -0.03 0.02 0.04 -0.04 1.41 1.41 1zmzA9 ASP 43 H 0.01 0.02 0.05 -0.55 8.40 7.93 1zmzA9 ASP 43 HA 0.02 0.23 0.53 -0.75 4.63 4.65 1zmzA9 ASP 43 HB2 0.01 -0.09 0.10 -0.04 2.71 2.70 1zmzA9 ASP 43 HB3 0.02 0.05 -0.09 -0.04 2.70 2.64 1zmzA9 GLY 44 H 0.02 -0.10 -0.45 -0.55 8.43 7.36 1zmzA9 GLY 44 HA2 0.03 -0.06 0.16 -0.51 4.01 3.64 1zmzA9 GLY 44 HA3 0.03 0.20 0.63 -0.51 4.01 4.35 1zmzA9 THR 45 H 0.06 -0.02 -0.03 -0.55 8.28 7.74 1zmzA9 THR 45 HA 0.03 0.21 0.58 -0.75 4.39 4.46 1zmzA9 THR 45 HB 0.01 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