============================================================================= 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 -26.745 -18.275 -45.003 -99.200 -91.000 PHE 37 1.000 -3.437 3.208 -14.702 -99.200 -91.000 PHE 40 1.000 2.836 0.275 -8.799 -99.200 -91.000 PHE 62 1.000 5.747 -11.508 -16.604 -99.200 -91.000 PHE 86 1.000 -6.632 0.916 -18.336 -99.200 -91.000 PHE 89 1.000 0.369 0.051 -18.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmzA11 MET 1 HA 0.01 -0.09 0.20 -0.75 4.52 3.88 1zmzA11 MET 1 HB2 0.02 0.29 0.14 -0.04 2.15 2.55 1zmzA11 MET 1 HB3 0.03 -0.10 0.03 -0.04 2.03 1.95 1zmzA11 MET 1 HG2 0.02 -0.02 0.05 -0.04 2.63 2.63 1zmzA11 MET 1 HG3 0.01 0.01 0.07 -0.04 2.56 2.62 1zmzA11 MET 1 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 1zmzA11 ALA 2 H 0.01 0.06 0.07 -0.55 8.40 7.99 1zmzA11 ALA 2 HA -0.02 0.10 0.37 -0.75 4.34 4.04 1zmzA11 ALA 2 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 1zmzA11 SER 3 H -0.02 0.26 0.16 -0.55 8.46 8.31 1zmzA11 SER 3 HA -0.00 0.20 0.23 -0.75 4.49 4.16 1zmzA11 SER 3 HB2 -0.00 -0.19 -0.43 -0.04 3.95 3.29 1zmzA11 SER 3 HB3 0.00 0.16 -0.31 -0.04 3.93 3.75 1zmzA11 ASN 4 H -0.20 0.31 0.28 -0.55 8.53 8.37 1zmzA11 ASN 4 HA -0.19 0.20 0.54 -0.75 4.76 4.55 1zmzA11 ASN 4 HB2 -0.99 -0.04 0.08 -0.04 2.88 1.89 1zmzA11 ASN 4 HB3 -0.46 -0.00 -0.02 -0.04 2.79 2.27 1zmzA11 ASN 4 HD21 -0.26 -0.02 0.04 -0.04 7.03 6.75 1zmzA11 ASN 4 HD22 -0.12 -0.03 -0.05 -0.04 7.74 7.50 1zmzA11 PHE 5 H -0.30 0.07 0.06 -0.55 8.34 7.62 1zmzA11 PHE 5 HA -0.00 0.13 0.40 -0.75 4.62 4.39 1zmzA11 PHE 5 HB2 -0.00 -0.03 0.21 -0.04 3.15 3.29 1zmzA11 PHE 5 HB3 -0.00 0.07 0.07 -0.04 3.06 3.16 1zmzA11 PHE 5 HD2 -0.00 0.01 0.07 -0.04 7.28 7.33 1zmzA11 PHE 5 HE2 -0.00 0.01 0.06 -0.04 7.38 7.41 1zmzA11 PHE 5 HZ -0.00 0.03 0.03 -0.04 7.32 7.33 1zmzA11 LYS 6 H 0.02 0.34 0.21 -0.55 8.42 8.44 1zmzA11 LYS 6 HA 0.02 0.04 0.37 -0.75 4.32 4.00 1zmzA11 LYS 6 HB2 0.05 -0.03 -0.02 -0.04 1.87 1.83 1zmzA11 LYS 6 HB3 0.05 0.04 0.28 -0.04 1.79 2.13 1zmzA11 LYS 6 HG2 0.02 0.04 -0.15 -0.04 1.46 1.33 1zmzA11 LYS 6 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1zmzA11 LYS 6 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1zmzA11 LYS 6 HD3 0.02 0.00 -0.02 -0.04 1.68 1.63 1zmzA11 LYS 6 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1zmzA11 LYS 6 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1zmzA11 LYS 7 H 0.05 0.31 -0.11 -0.55 8.42 8.12 1zmzA11 LYS 7 HA 0.00 0.17 -0.00 -0.75 4.32 3.74 1zmzA11 LYS 7 HB2 0.01 0.05 -0.12 -0.04 1.87 1.77 1zmzA11 LYS 7 HB3 0.01 -0.05 0.14 -0.04 1.79 1.85 1zmzA11 LYS 7 HG2 -0.00 0.10 0.06 -0.04 1.46 1.57 1zmzA11 LYS 7 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1zmzA11 LYS 7 HD2 0.01 -0.08 -0.06 -0.04 1.69 1.52 1zmzA11 LYS 7 HD3 0.00 0.02 -0.24 -0.04 1.68 1.42 1zmzA11 LYS 7 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.97 1zmzA11 LYS 7 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1zmzA11 ALA 8 H 0.04 0.06 -0.41 -0.55 8.40 7.55 1zmzA11 ALA 8 HA 0.07 0.12 0.30 -0.75 4.34 4.07 1zmzA11 ALA 8 HB3 0.19 0.02 0.04 -0.04 1.41 1.62 1zmzA11 ASN 9 H 0.03 0.35 0.16 -0.55 8.53 8.52 1zmzA11 ASN 9 HA 0.02 0.08 0.29 -0.75 4.76 4.40 1zmzA11 ASN 9 HB2 0.02 -0.05 0.10 -0.04 2.88 2.90 1zmzA11 ASN 9 HB3 0.01 0.03 0.01 -0.04 2.79 2.81 1zmzA11 ASN 9 HD21 0.01 -0.03 0.07 -0.04 7.03 7.04 1zmzA11 ASN 9 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1zmzA11 MET 10 H 0.03 0.07 -0.20 -0.55 8.47 7.82 1zmzA11 MET 10 HA 0.03 0.17 0.76 -0.75 4.52 4.72 1zmzA11 MET 10 HB2 0.02 -0.05 0.14 -0.04 2.15 2.21 1zmzA11 MET 10 HB3 0.02 0.06 0.05 -0.04 2.03 2.12 1zmzA11 MET 10 HG2 0.01 -0.07 -0.04 -0.04 2.63 2.50 1zmzA11 MET 10 HG3 0.01 -0.00 0.01 -0.04 2.56 2.54 1zmzA11 MET 10 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 1zmzA11 ALA 11 H 0.05 0.22 -0.18 -0.55 8.40 7.94 1zmzA11 ALA 11 HA 0.14 -0.02 0.19 -0.75 4.34 3.90 1zmzA11 ALA 11 HB3 0.11 -0.00 -0.03 -0.04 1.41 1.44 1zmzA11 SER 12 H 0.25 0.02 0.15 -0.55 8.46 8.33 1zmzA11 SER 12 HA -0.02 0.10 0.27 -0.75 4.49 4.08 1zmzA11 SER 12 HB2 -0.07 -0.06 0.09 -0.04 3.95 3.86 1zmzA11 SER 12 HB3 -0.17 0.04 0.00 -0.04 3.93 3.77 1zmzA11 SER 13 H -0.02 0.14 0.10 -0.55 8.46 8.14 1zmzA11 SER 13 HA 0.02 0.17 0.16 -0.75 4.49 4.07 1zmzA11 SER 13 HB2 -0.01 -0.08 0.20 -0.04 3.95 4.02 1zmzA11 SER 13 HB3 -0.00 0.10 0.19 -0.04 3.93 4.18 1zmzA11 SER 14 H 0.03 0.44 -0.01 -0.55 8.46 8.38 1zmzA11 SER 14 HA 0.01 0.17 0.68 -0.75 4.49 4.59 1zmzA11 SER 14 HB2 0.03 0.02 0.01 -0.04 3.95 3.97 1zmzA11 SER 14 HB3 0.02 0.00 -0.01 -0.04 3.93 3.91 1zmzA11 GLN 15 H 0.04 0.08 0.09 -0.55 8.47 8.13 1zmzA11 GLN 15 HA 0.02 0.13 0.60 -0.75 4.36 4.36 1zmzA11 GLN 15 HB2 0.03 -0.05 0.15 -0.04 2.15 2.24 1zmzA11 GLN 15 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 1zmzA11 GLN 15 HG2 0.02 0.04 0.03 -0.04 2.40 2.45 1zmzA11 GLN 15 HG3 0.03 -0.05 0.07 -0.04 2.39 2.41 1zmzA11 GLN 15 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1zmzA11 GLN 15 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1zmzA11 ARG 16 H 0.02 0.09 -0.05 -0.55 8.46 7.97 1zmzA11 ARG 16 HA 0.01 0.14 0.62 -0.75 4.34 4.36 1zmzA11 ARG 16 HB2 0.02 -0.03 0.04 -0.04 1.90 1.89 1zmzA11 ARG 16 HB3 0.02 0.01 0.08 -0.04 1.80 1.87 1zmzA11 ARG 16 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 1zmzA11 ARG 16 HG3 0.01 0.01 -0.13 -0.04 1.67 1.52 1zmzA11 ARG 16 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.05 1zmzA11 ARG 16 HD3 0.01 0.08 -0.30 -0.04 3.22 2.97 1zmzA11 LYS 17 H 0.01 0.38 -0.21 -0.55 8.42 8.05 1zmzA11 LYS 17 HA 0.00 0.12 0.33 -0.75 4.32 4.02 1zmzA11 LYS 17 HB2 0.00 0.19 -0.12 -0.04 1.87 1.90 1zmzA11 LYS 17 HB3 0.00 -0.08 0.06 -0.04 1.79 1.73 1zmzA11 LYS 17 HG2 -0.00 -0.07 -0.13 -0.04 1.46 1.22 1zmzA11 LYS 17 HG3 -0.00 0.09 0.06 -0.04 1.46 1.57 1zmzA11 LYS 17 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1zmzA11 LYS 17 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 1zmzA11 LYS 17 HE2 -0.00 0.07 0.11 -0.04 2.99 3.12 1zmzA11 LYS 17 HE3 0.00 0.20 0.09 -0.04 2.99 3.24 1zmzA11 ARG 18 H 0.00 0.10 0.03 -0.55 8.46 8.04 1zmzA11 ARG 18 HA 0.00 0.14 0.80 -0.75 4.34 4.52 1zmzA11 ARG 18 HB2 0.00 -0.00 0.07 -0.04 1.90 1.93 1zmzA11 ARG 18 HB3 0.00 -0.02 0.13 -0.04 1.80 1.87 1zmzA11 ARG 18 HG2 0.00 -0.01 -0.21 -0.04 1.67 1.41 1zmzA11 ARG 18 HG3 0.00 0.02 -0.00 -0.04 1.67 1.65 1zmzA11 ARG 18 HD2 0.00 0.00 -0.04 -0.04 3.22 3.15 1zmzA11 ARG 18 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1zmzA11 MET 19 H 0.00 0.26 0.01 -0.55 8.47 8.19 1zmzA11 MET 19 HA 0.00 0.09 0.71 -0.75 4.52 4.57 1zmzA11 MET 19 HB2 0.01 0.07 -0.36 -0.04 2.15 1.83 1zmzA11 MET 19 HB3 0.00 0.02 0.03 -0.04 2.03 2.04 1zmzA11 MET 19 HG2 0.00 -0.02 -0.20 -0.04 2.63 2.37 1zmzA11 MET 19 HG3 0.01 -0.02 -0.07 -0.04 2.56 2.44 1zmzA11 MET 19 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.01 1zmzA11 SER 20 H 0.00 0.18 -0.04 -0.55 8.46 8.06 1zmzA11 SER 20 HA 0.00 0.22 0.77 -0.75 4.49 4.72 1zmzA11 SER 20 HB2 0.00 -0.02 -0.08 -0.04 3.95 3.81 1zmzA11 SER 20 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 1zmzA11 PRO 21 HA 0.00 0.03 0.46 -0.51 4.44 4.42 1zmzA11 PRO 21 HB2 0.00 0.01 0.05 -0.04 2.28 2.31 1zmzA11 PRO 21 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 1zmzA11 PRO 21 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1zmzA11 PRO 21 HG3 0.00 0.03 -0.04 -0.04 2.03 1.98 1zmzA11 PRO 21 HD2 0.00 0.12 0.13 -0.04 3.68 3.88 1zmzA11 PRO 21 HD3 0.00 0.13 -0.27 -0.04 3.65 3.48 1zmzA11 LYS 22 H 0.00 0.12 0.07 -0.55 8.42 8.06 1zmzA11 LYS 22 HA -0.00 0.18 0.80 -0.75 4.32 4.55 1zmzA11 LYS 22 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.94 1zmzA11 LYS 22 HB3 -0.00 0.01 0.04 -0.04 1.79 1.80 1zmzA11 LYS 22 HG2 -0.00 0.05 -0.17 -0.04 1.46 1.30 1zmzA11 LYS 22 HG3 -0.00 0.15 -0.34 -0.04 1.46 1.22 1zmzA11 LYS 22 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1zmzA11 LYS 22 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1zmzA11 LYS 22 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1zmzA11 LYS 22 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1zmzA11 PRO 23 HA -0.00 0.06 0.45 -0.51 4.44 4.45 1zmzA11 PRO 23 HB2 -0.00 -0.03 -0.23 -0.04 2.28 1.98 1zmzA11 PRO 23 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.98 1zmzA11 PRO 23 HG2 0.00 0.06 -0.04 -0.04 2.03 2.01 1zmzA11 PRO 23 HG3 0.00 0.03 -0.05 -0.04 2.03 1.97 1zmzA11 PRO 23 HD2 0.00 0.10 0.08 -0.04 3.68 3.82 1zmzA11 PRO 23 HD3 0.00 0.15 -0.28 -0.04 3.65 3.48 1zmzA11 GLU 24 H -0.01 0.10 0.13 -0.55 8.60 8.28 1zmzA11 GLU 24 HA -0.01 0.15 0.52 -0.75 4.29 4.19 1zmzA11 GLU 24 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 1zmzA11 GLU 24 HB3 -0.03 0.02 0.01 -0.04 1.99 1.94 1zmzA11 GLU 24 HG2 -0.02 0.10 0.03 -0.04 2.34 2.41 1zmzA11 GLU 24 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 1zmzA11 LEU 25 H -0.01 0.12 -0.09 -0.55 8.37 7.85 1zmzA11 LEU 25 HA -0.02 0.02 0.55 -0.75 4.35 4.15 1zmzA11 LEU 25 HB2 -0.00 0.03 0.16 -0.04 1.64 1.79 1zmzA11 LEU 25 HB3 -0.00 0.00 -0.02 -0.04 1.64 1.58 1zmzA11 LEU 25 HG -0.03 -0.07 -0.13 -0.04 1.64 1.36 1zmzA11 LEU 25 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1zmzA11 LEU 25 HD23 -0.07 0.02 -0.19 -0.04 0.89 0.61 1zmzA11 THR 26 H -0.00 0.13 -0.02 -0.55 8.28 7.84 1zmzA11 THR 26 HA 0.00 0.21 0.40 -0.75 4.39 4.25 1zmzA11 THR 26 HB 0.00 0.06 0.06 -0.04 4.32 4.41 1zmzA11 THR 26 HG23 0.00 0.06 -0.16 -0.04 1.22 1.09 1zmzA11 GLU 27 H 0.01 -0.03 0.12 -0.55 8.60 8.16 1zmzA11 GLU 27 HA 0.02 0.24 0.75 -0.75 4.29 4.55 1zmzA11 GLU 27 HB2 0.01 -0.08 0.15 -0.04 2.09 2.13 1zmzA11 GLU 27 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1zmzA11 GLU 27 HG2 0.01 0.10 -0.04 -0.04 2.34 2.37 1zmzA11 GLU 27 HG3 0.01 -0.06 -0.26 -0.04 2.34 2.00 1zmzA11 GLU 28 H 0.02 0.12 0.17 -0.55 8.60 8.36 1zmzA11 GLU 28 HA 0.04 0.15 0.48 -0.75 4.29 4.20 1zmzA11 GLU 28 HB2 0.02 0.05 0.17 -0.04 2.09 2.28 1zmzA11 GLU 28 HB3 0.02 -0.06 0.19 -0.04 1.99 2.10 1zmzA11 GLU 28 HG2 0.08 0.04 -0.13 -0.04 2.34 2.29 1zmzA11 GLU 28 HG3 0.06 0.03 0.04 -0.04 2.34 2.44 1zmzA11 GLN 29 H 0.02 0.06 0.01 -0.55 8.47 8.01 1zmzA11 GLN 29 HA 0.01 0.15 0.38 -0.75 4.36 4.14 1zmzA11 GLN 29 HB2 -0.01 0.06 0.12 -0.04 2.15 2.28 1zmzA11 GLN 29 HB3 -0.02 0.04 0.17 -0.04 2.02 2.17 1zmzA11 GLN 29 HG2 -0.08 -0.04 -0.11 -0.04 2.40 2.12 1zmzA11 GLN 29 HG3 -0.06 -0.01 0.03 -0.04 2.39 2.31 1zmzA11 GLN 29 HE21 -0.03 0.42 0.10 -0.04 6.97 7.42 1zmzA11 GLN 29 HE22 -0.03 -0.00 0.09 -0.04 7.69 7.70 1zmzA11 LYS 30 H 0.01 -0.05 -0.44 -0.55 8.42 7.38 1zmzA11 LYS 30 HA 0.01 0.04 0.37 -0.75 4.32 3.99 1zmzA11 LYS 30 HB2 0.01 0.00 -0.41 -0.04 1.87 1.44 1zmzA11 LYS 30 HB3 0.02 0.08 -0.24 -0.04 1.79 1.61 1zmzA11 LYS 30 HG2 0.04 -0.01 -0.22 -0.04 1.46 1.22 1zmzA11 LYS 30 HG3 0.04 -0.06 -0.04 -0.04 1.46 1.36 1zmzA11 LYS 30 HD2 0.02 0.15 -0.03 -0.04 1.69 1.78 1zmzA11 LYS 30 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 1zmzA11 LYS 30 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 1zmzA11 LYS 30 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1zmzA11 GLN 31 H 0.04 0.52 -0.20 -0.55 8.47 8.28 1zmzA11 GLN 31 HA 0.06 -0.01 0.48 -0.75 4.36 4.14 1zmzA11 GLN 31 HB2 0.05 0.01 0.11 -0.04 2.15 2.28 1zmzA11 GLN 31 HB3 0.06 0.11 0.17 -0.04 2.02 2.32 1zmzA11 GLN 31 HG2 0.07 -0.07 0.01 -0.04 2.40 2.36 1zmzA11 GLN 31 HG3 0.06 -0.01 -0.01 -0.04 2.39 2.38 1zmzA11 GLN 31 HE21 0.10 -0.11 -0.20 -0.04 6.97 6.72 1zmzA11 GLN 31 HE22 0.17 0.05 -0.13 -0.04 7.69 7.74 1zmzA11 GLU 32 H 0.06 0.50 -0.10 -0.55 8.60 8.51 1zmzA11 GLU 32 HA 0.08 0.03 0.40 -0.75 4.29 4.05 1zmzA11 GLU 32 HB2 -0.01 0.07 0.18 -0.04 2.09 2.28 1zmzA11 GLU 32 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.86 1zmzA11 GLU 32 HG2 0.09 0.07 0.04 -0.04 2.34 2.50 1zmzA11 GLU 32 HG3 0.13 0.11 0.06 -0.04 2.34 2.61 1zmzA11 ILE 33 H -0.04 0.47 -0.09 -0.55 8.25 8.04 1zmzA11 ILE 33 HA -0.06 -0.00 0.37 -0.75 4.18 3.74 1zmzA11 ILE 33 HB -0.12 0.10 0.09 -0.04 1.89 1.92 1zmzA11 ILE 33 HG12 -0.60 -0.01 -0.09 -0.04 1.49 0.75 1zmzA11 ILE 33 HG13 -1.09 -0.04 -0.08 -0.04 1.21 -0.04 1zmzA11 ILE 33 HG23 -0.25 -0.03 -0.15 -0.04 0.93 0.46 1zmzA11 ILE 33 HD13 -0.24 -0.01 -0.03 -0.04 0.88 0.56 1zmzA11 ARG 34 H 0.12 0.49 -0.09 -0.55 8.46 8.42 1zmzA11 ARG 34 HA 0.29 -0.03 0.50 -0.75 4.34 4.34 1zmzA11 ARG 34 HB2 0.13 -0.02 0.09 -0.04 1.90 2.06 1zmzA11 ARG 34 HB3 0.10 0.08 0.12 -0.04 1.80 2.07 1zmzA11 ARG 34 HG2 0.10 -0.05 -0.02 -0.04 1.67 1.65 1zmzA11 ARG 34 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.65 1zmzA11 ARG 34 HD2 0.05 -0.02 -0.08 -0.04 3.22 3.13 1zmzA11 ARG 34 HD3 0.08 0.06 -0.20 -0.04 3.22 3.11 1zmzA11 GLU 35 H 0.12 0.66 -0.06 -0.55 8.60 8.78 1zmzA11 GLU 35 HA 0.08 -0.01 0.36 -0.75 4.29 3.97 1zmzA11 GLU 35 HB2 0.08 0.00 0.12 -0.04 2.09 2.25 1zmzA11 GLU 35 HB3 0.11 0.08 0.12 -0.04 1.99 2.25 1zmzA11 GLU 35 HG2 0.05 -0.04 0.01 -0.04 2.34 2.32 1zmzA11 GLU 35 HG3 0.07 -0.01 -0.03 -0.04 2.34 2.33 1zmzA11 ALA 36 H 0.21 0.54 -0.10 -0.55 8.40 8.51 1zmzA11 ALA 36 HA 0.15 0.04 0.36 -0.75 4.34 4.13 1zmzA11 ALA 36 HB3 0.32 -0.00 0.05 -0.04 1.41 1.74 1zmzA11 PHE 37 H 0.55 0.51 -0.01 -0.55 8.34 8.84 1zmzA11 PHE 37 HA 0.11 -0.05 0.40 -0.75 4.62 4.32 1zmzA11 PHE 37 HB2 0.47 0.04 0.13 -0.04 3.15 3.75 1zmzA11 PHE 37 HB3 0.44 0.08 0.08 -0.04 3.06 3.62 1zmzA11 PHE 37 HD2 -0.03 0.08 -0.16 -0.04 7.28 7.13 1zmzA11 PHE 37 HE2 0.05 -0.01 -0.23 -0.04 7.38 7.14 1zmzA11 PHE 37 HZ 0.10 0.22 0.07 -0.04 7.32 7.66 1zmzA11 ASP 38 H 0.31 0.48 -0.09 -0.55 8.40 8.55 1zmzA11 ASP 38 HA 0.15 0.21 0.38 -0.75 4.63 4.62 1zmzA11 ASP 38 HB2 0.14 -0.05 0.11 -0.04 2.71 2.87 1zmzA11 ASP 38 HB3 0.09 0.13 0.03 -0.04 2.70 2.90 1zmzA11 LEU 39 H 0.01 0.37 -0.32 -0.55 8.37 7.89 1zmzA11 LEU 39 HA -0.17 -0.01 0.45 -0.75 4.35 3.86 1zmzA11 LEU 39 HB2 -0.16 0.15 0.15 -0.04 1.64 1.73 1zmzA11 LEU 39 HB3 -0.40 0.09 0.16 -0.04 1.64 1.45 1zmzA11 LEU 39 HG -1.03 -0.04 -0.22 -0.04 1.64 0.30 1zmzA11 LEU 39 HD13 -0.21 -0.01 0.02 -0.04 0.93 0.69 1zmzA11 LEU 39 HD23 -0.26 -0.02 -0.04 -0.04 0.89 0.54 1zmzA11 PHE 40 H -0.16 0.40 -0.13 -0.55 8.34 7.90 1zmzA11 PHE 40 HA -0.08 0.09 0.64 -0.75 4.62 4.52 1zmzA11 PHE 40 HB2 -0.27 0.04 0.10 -0.04 3.15 2.99 1zmzA11 PHE 40 HB3 -0.17 -0.12 0.08 -0.04 3.06 2.80 1zmzA11 PHE 40 HD2 -0.10 0.09 0.03 -0.04 7.28 7.25 1zmzA11 PHE 40 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.26 1zmzA11 PHE 40 HZ -0.04 -0.01 -0.11 -0.04 7.32 7.13 1zmzA11 ASP 41 H -0.07 0.74 -0.01 -0.55 8.40 8.51 1zmzA11 ASP 41 HA -0.01 0.06 0.82 -0.75 4.63 4.75 1zmzA11 ASP 41 HB2 -0.17 0.00 -0.05 -0.04 2.71 2.45 1zmzA11 ASP 41 HB3 0.07 0.13 0.13 -0.04 2.70 2.99 1zmzA11 ALA 42 H -0.01 0.17 -0.12 -0.55 8.40 7.90 1zmzA11 ALA 42 HA 0.02 0.22 0.55 -0.75 4.34 4.38 1zmzA11 ALA 42 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1zmzA11 ASP 43 H 0.01 0.00 -0.00 -0.55 8.40 7.86 1zmzA11 ASP 43 HA 0.01 0.14 0.59 -0.75 4.63 4.61 1zmzA11 ASP 43 HB2 0.01 -0.00 0.08 -0.04 2.71 2.76 1zmzA11 ASP 43 HB3 0.01 -0.09 -0.01 -0.04 2.70 2.57 1zmzA11 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1.04 1zmzA11 GLY 82 H -0.02 0.09 0.11 -0.55 8.43 8.06 1zmzA11 GLY 82 HA2 -0.01 0.18 0.32 -0.51 4.01 3.99 1zmzA11 GLY 82 HA3 -0.02 0.00 0.20 -0.51 4.01 3.68 1zmzA11 LYS 83 H -0.01 0.29 0.24 -0.55 8.42 8.38 1zmzA11 LYS 83 HA -0.03 0.03 0.77 -0.75 4.32 4.33 1zmzA11 LYS 83 HB2 0.00 -0.03 -0.09 -0.04 1.87 1.72 1zmzA11 LYS 83 HB3 -0.01 0.02 0.03 -0.04 1.79 1.78 1zmzA11 LYS 83 HG2 0.01 -0.02 0.11 -0.04 1.46 1.51 1zmzA11 LYS 83 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 1zmzA11 LYS 83 HD2 -0.01 0.06 0.12 -0.04 1.69 1.83 1zmzA11 LYS 83 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1zmzA11 LYS 83 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1zmzA11 LYS 83 HE3 -0.02 -0.08 -0.14 -0.04 2.99 2.71 1zmzA11 MET 84 H -0.03 0.45 0.12 -0.55 8.47 8.46 1zmzA11 MET 84 HA 0.05 0.11 0.88 -0.75 4.52 4.80 1zmzA11 MET 84 HB2 -0.02 -0.02 -0.05 -0.04 2.15 2.02 1zmzA11 MET 84 HB3 -0.06 0.15 0.17 -0.04 2.03 2.25 1zmzA11 MET 84 HG2 0.14 0.05 -0.19 -0.04 2.63 2.59 1zmzA11 MET 84 HG3 0.09 -0.06 -0.00 -0.04 2.56 2.54 1zmzA11 MET 84 HE3 0.06 0.00 -0.13 -0.04 2.10 1.99 1zmzA11 ASN 85 H 0.10 0.12 0.19 -0.55 8.53 8.40 1zmzA11 ASN 85 HA 0.34 0.42 1.02 -0.75 4.76 5.79 1zmzA11 ASN 85 HB2 0.15 0.16 0.19 -0.04 2.88 3.35 1zmzA11 ASN 85 HB3 0.10 0.04 0.04 -0.04 2.79 2.93 1zmzA11 ASN 85 HD21 0.06 0.06 0.09 -0.04 7.03 7.20 1zmzA11 ASN 85 HD22 0.05 0.06 0.02 -0.04 7.74 7.83 1zmzA11 PHE 86 H 0.08 0.30 0.20 -0.55 8.34 8.37 1zmzA11 PHE 86 HA -0.50 0.08 0.40 -0.75 4.62 3.84 1zmzA11 PHE 86 HB2 -1.02 0.07 0.12 -0.04 3.15 2.27 1zmzA11 PHE 86 HB3 -0.29 0.01 0.09 -0.04 3.06 2.84 1zmzA11 PHE 86 HD2 -0.65 -0.00 -0.13 -0.04 7.28 6.46 1zmzA11 PHE 86 HE2 -0.03 0.05 -0.10 -0.04 7.38 7.26 1zmzA11 PHE 86 HZ -0.04 0.03 -0.08 -0.04 7.32 7.18 1zmzA11 GLY 87 H 0.09 0.09 -0.08 -0.55 8.43 7.98 1zmzA11 GLY 87 HA2 0.01 0.10 0.51 -0.51 4.01 4.13 1zmzA11 GLY 87 HA3 0.04 0.08 0.28 -0.51 4.01 3.89 1zmzA11 ASP 88 H 0.04 0.02 -0.25 -0.55 8.40 7.66 1zmzA11 ASP 88 HA 0.02 0.08 0.47 -0.75 4.63 4.45 1zmzA11 ASP 88 HB2 0.09 0.07 0.19 -0.04 2.71 3.01 1zmzA11 ASP 88 HB3 0.06 0.06 0.04 -0.04 2.70 2.81 1zmzA11 PHE 89 H 0.13 0.56 -0.03 -0.55 8.34 8.45 1zmzA11 PHE 89 HA -0.05 -0.01 0.29 -0.75 4.62 4.10 1zmzA11 PHE 89 HB2 0.10 0.03 0.04 -0.04 3.15 3.27 1zmzA11 PHE 89 HB3 -0.36 0.06 0.09 -0.04 3.06 2.81 1zmzA11 PHE 89 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 1zmzA11 PHE 89 HE2 0.10 0.03 0.00 -0.04 7.38 7.47 1zmzA11 PHE 89 HZ 0.06 0.04 -0.10 -0.04 7.32 7.28 1zmzA11 LEU 90 H -0.32 0.58 -0.12 -0.55 8.37 7.97 1zmzA11 LEU 90 HA -0.39 0.01 0.42 -0.75 4.35 3.64 1zmzA11 LEU 90 HB2 -0.60 0.09 0.12 -0.04 1.64 1.21 1zmzA11 LEU 90 HB3 -0.18 0.02 0.14 -0.04 1.64 1.57 1zmzA11 LEU 90 HG -0.13 -0.02 -0.06 -0.04 1.64 1.39 1zmzA11 LEU 90 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.64 1zmzA11 LEU 90 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 1zmzA11 THR 91 H -0.09 0.46 -0.02 -0.55 8.28 8.08 1zmzA11 THR 91 HA -0.06 0.02 0.45 -0.75 4.39 4.05 1zmzA11 THR 91 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 1zmzA11 THR 91 HG23 -0.02 0.00 0.07 -0.04 1.22 1.22 1zmzA11 VAL 92 H -0.02 0.64 -0.01 -0.55 8.24 8.30 1zmzA11 VAL 92 HA -0.01 0.04 0.34 -0.75 4.13 3.75 1zmzA11 VAL 92 HB 0.02 0.01 0.08 -0.04 2.12 2.19 1zmzA11 VAL 92 HG13 0.08 -0.00 -0.11 -0.04 0.97 0.89 1zmzA11 VAL 92 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.86 1zmzA11 MET 93 H -0.09 0.48 -0.08 -0.55 8.47 8.23 1zmzA11 MET 93 HA -0.06 -0.01 0.54 -0.75 4.52 4.24 1zmzA11 MET 93 HB2 -0.24 -0.05 0.09 -0.04 2.15 1.91 1zmzA11 MET 93 HB3 -0.39 0.14 0.11 -0.04 2.03 1.85 1zmzA11 MET 93 HG2 -0.19 0.00 -0.18 -0.04 2.63 2.23 1zmzA11 MET 93 HG3 -0.10 -0.05 0.02 -0.04 2.56 2.39 1zmzA11 MET 93 HE3 0.10 -0.01 -0.08 -0.04 2.10 2.06 1zmzA11 THR 94 H -0.13 0.47 -0.11 -0.55 8.28 7.96 1zmzA11 THR 94 HA -0.07 -0.06 0.57 -0.75 4.39 4.09 1zmzA11 THR 94 HB -0.05 -0.03 0.06 -0.04 4.32 4.27 1zmzA11 THR 94 HG23 -0.10 0.00 0.02 -0.04 1.22 1.10 1zmzA11 GLN 95 H -0.04 0.47 -0.05 -0.55 8.47 8.31 1zmzA11 GLN 95 HA -0.02 0.03 0.35 -0.75 4.36 3.96 1zmzA11 GLN 95 HB2 -0.02 0.01 0.12 -0.04 2.15 2.22 1zmzA11 GLN 95 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 1zmzA11 GLN 95 HG2 -0.01 0.02 -0.22 -0.04 2.40 2.15 1zmzA11 GLN 95 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1zmzA11 GLN 95 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.89 1zmzA11 GLN 95 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.54 1zmzA11 LYS 96 H -0.03 0.40 -0.18 -0.55 8.42 8.07 1zmzA11 LYS 96 HA -0.01 0.06 0.67 -0.75 4.32 4.28 1zmzA11 LYS 96 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 1zmzA11 LYS 96 HB3 -0.01 -0.08 -0.03 -0.04 1.79 1.63 1zmzA11 LYS 96 HG2 0.00 -0.11 0.05 -0.04 1.46 1.36 1zmzA11 LYS 96 HG3 -0.00 0.04 0.12 -0.04 1.46 1.58 1zmzA11 LYS 96 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 1zmzA11 LYS 96 HD3 -0.00 0.06 -0.10 -0.04 1.68 1.59 1zmzA11 LYS 96 HE2 -0.00 0.21 -0.01 -0.04 2.99 3.15 1zmzA11 LYS 96 HE3 0.01 -0.10 -0.11 -0.04 2.99 2.75 1zmzA11 MET 97 H -0.03 0.56 0.05 -0.55 8.47 8.50 1zmzA11 MET 97 HA -0.01 0.03 0.63 -0.75 4.52 4.42 1zmzA11 MET 97 HB2 -0.03 0.04 0.13 -0.04 2.15 2.25 1zmzA11 MET 97 HB3 -0.01 -0.05 -0.03 -0.04 2.03 1.90 1zmzA11 MET 97 HG2 -0.01 -0.02 -0.03 -0.04 2.63 2.52 1zmzA11 MET 97 HG3 -0.03 -0.02 0.02 -0.04 2.56 2.49 1zmzA11 MET 97 HE3 -0.03 -0.01 -0.05 -0.04 2.10 1.98 1zmzA11 SER 98 H -0.03 0.28 0.08 -0.55 8.46 8.25 1zmzA11 SER 98 HA -0.01 0.11 0.53 -0.75 4.49 4.37 1zmzA11 SER 98 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 1zmzA11 SER 98 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.92