============================================================================= 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 3.410 -17.189 -47.744 -99.200 -91.000 PHE 37 1.000 -2.354 3.712 -14.645 -99.200 -91.000 PHE 40 1.000 3.634 2.218 -8.271 -99.200 -91.000 PHE 62 1.000 8.790 -9.519 -13.209 -99.200 -91.000 PHE 86 1.000 -5.044 0.681 -17.819 -99.200 -91.000 PHE 89 1.000 1.698 0.597 -18.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmzA14 MET 1 HA -0.01 -0.01 0.19 -0.75 4.52 3.93 1zmzA14 MET 1 HB2 -0.01 0.02 0.05 -0.04 2.15 2.17 1zmzA14 MET 1 HB3 -0.02 -0.09 0.11 -0.04 2.03 1.99 1zmzA14 MET 1 HG2 -0.01 0.01 0.01 -0.04 2.63 2.59 1zmzA14 MET 1 HG3 -0.01 -0.00 -0.09 -0.04 2.56 2.42 1zmzA14 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1zmzA14 ALA 2 H -0.03 0.12 0.03 -0.55 8.40 7.97 1zmzA14 ALA 2 HA -0.03 0.10 0.59 -0.75 4.34 4.25 1zmzA14 ALA 2 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.44 1zmzA14 SER 3 H -0.05 0.33 0.08 -0.55 8.46 8.27 1zmzA14 SER 3 HA -0.23 0.06 0.32 -0.75 4.49 3.88 1zmzA14 SER 3 HB2 -0.04 -0.02 0.20 -0.04 3.95 4.05 1zmzA14 SER 3 HB3 -0.42 -0.02 0.02 -0.04 3.93 3.47 1zmzA14 ASN 4 H -0.23 0.29 0.22 -0.55 8.53 8.26 1zmzA14 ASN 4 HA -0.12 0.08 0.38 -0.75 4.76 4.35 1zmzA14 ASN 4 HB2 -0.11 0.02 0.21 -0.04 2.88 2.96 1zmzA14 ASN 4 HB3 -0.07 -0.03 0.08 -0.04 2.79 2.72 1zmzA14 ASN 4 HD21 -0.09 0.33 -0.06 -0.04 7.03 7.18 1zmzA14 ASN 4 HD22 -0.05 -0.05 -0.06 -0.04 7.74 7.53 1zmzA14 PHE 5 H -0.15 0.38 0.14 -0.55 8.34 8.15 1zmzA14 PHE 5 HA -0.00 0.09 0.62 -0.75 4.62 4.58 1zmzA14 PHE 5 HB2 -0.00 0.01 0.22 -0.04 3.15 3.34 1zmzA14 PHE 5 HB3 -0.00 -0.02 0.10 -0.04 3.06 3.10 1zmzA14 PHE 5 HD2 -0.00 0.02 0.03 -0.04 7.28 7.28 1zmzA14 PHE 5 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.33 1zmzA14 PHE 5 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.25 1zmzA14 LYS 6 H 0.03 0.44 -0.04 -0.55 8.42 8.29 1zmzA14 LYS 6 HA 0.05 0.13 0.76 -0.75 4.32 4.50 1zmzA14 LYS 6 HB2 0.01 -0.02 -0.32 -0.04 1.87 1.51 1zmzA14 LYS 6 HB3 -0.00 0.06 0.07 -0.04 1.79 1.87 1zmzA14 LYS 6 HG2 0.01 -0.05 -0.10 -0.04 1.46 1.28 1zmzA14 LYS 6 HG3 0.02 0.02 -0.06 -0.04 1.46 1.40 1zmzA14 LYS 6 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 1zmzA14 LYS 6 HD3 0.00 0.00 -0.07 -0.04 1.68 1.58 1zmzA14 LYS 6 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1zmzA14 LYS 6 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1zmzA14 LYS 7 H 0.04 0.19 0.02 -0.55 8.42 8.12 1zmzA14 LYS 7 HA 0.02 0.16 0.53 -0.75 4.32 4.27 1zmzA14 LYS 7 HB2 0.02 -0.00 0.19 -0.04 1.87 2.04 1zmzA14 LYS 7 HB3 0.02 -0.01 0.12 -0.04 1.79 1.87 1zmzA14 LYS 7 HG2 0.05 -0.04 -0.07 -0.04 1.46 1.35 1zmzA14 LYS 7 HG3 0.03 0.01 0.00 -0.04 1.46 1.47 1zmzA14 LYS 7 HD2 0.02 0.05 -0.05 -0.04 1.69 1.67 1zmzA14 LYS 7 HD3 0.03 0.01 -0.05 -0.04 1.68 1.64 1zmzA14 LYS 7 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1zmzA14 LYS 7 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 1zmzA14 ALA 8 H 0.01 0.44 0.05 -0.55 8.40 8.36 1zmzA14 ALA 8 HA 0.01 0.04 0.66 -0.75 4.34 4.29 1zmzA14 ALA 8 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1zmzA14 ASN 9 H 0.01 0.19 0.10 -0.55 8.53 8.28 1zmzA14 ASN 9 HA 0.00 0.41 0.83 -0.75 4.76 5.25 1zmzA14 ASN 9 HB2 0.00 -0.07 -0.04 -0.04 2.88 2.72 1zmzA14 ASN 9 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 1zmzA14 ASN 9 HD21 0.00 0.58 0.06 -0.04 7.03 7.63 1zmzA14 ASN 9 HD22 0.00 -0.12 -0.13 -0.04 7.74 7.45 1zmzA14 MET 10 H 0.00 -0.01 0.17 -0.55 8.47 8.09 1zmzA14 MET 10 HA 0.00 0.10 0.43 -0.75 4.52 4.30 1zmzA14 MET 10 HB2 0.00 -0.02 0.04 -0.04 2.15 2.14 1zmzA14 MET 10 HB3 0.00 -0.01 0.01 -0.04 2.03 1.99 1zmzA14 MET 10 HG2 0.00 0.04 0.03 -0.04 2.63 2.66 1zmzA14 MET 10 HG3 0.00 -0.02 0.12 -0.04 2.56 2.62 1zmzA14 MET 10 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 1zmzA14 ALA 11 H 0.00 0.13 0.10 -0.55 8.40 8.08 1zmzA14 ALA 11 HA -0.00 0.15 0.65 -0.75 4.34 4.39 1zmzA14 ALA 11 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1zmzA14 SER 12 H 0.00 0.44 -0.08 -0.55 8.46 8.28 1zmzA14 SER 12 HA 0.00 0.09 0.51 -0.75 4.49 4.33 1zmzA14 SER 12 HB2 0.00 -0.03 0.07 -0.04 3.95 3.96 1zmzA14 SER 12 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 1zmzA14 SER 13 H 0.00 0.31 0.08 -0.55 8.46 8.31 1zmzA14 SER 13 HA 0.00 0.08 0.14 -0.75 4.49 3.96 1zmzA14 SER 13 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 1zmzA14 SER 13 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 1zmzA14 SER 14 H 0.00 0.40 -0.04 -0.55 8.46 8.28 1zmzA14 SER 14 HA 0.00 0.10 0.56 -0.75 4.49 4.40 1zmzA14 SER 14 HB2 0.00 0.02 0.01 -0.04 3.95 3.93 1zmzA14 SER 14 HB3 0.00 -0.01 0.03 -0.04 3.93 3.92 1zmzA14 GLN 15 H 0.00 0.12 0.03 -0.55 8.47 8.07 1zmzA14 GLN 15 HA 0.00 0.14 0.72 -0.75 4.36 4.46 1zmzA14 GLN 15 HB2 0.00 -0.05 0.06 -0.04 2.15 2.12 1zmzA14 GLN 15 HB3 0.00 0.10 -0.05 -0.04 2.02 2.02 1zmzA14 GLN 15 HG2 0.00 0.04 -0.03 -0.04 2.40 2.37 1zmzA14 GLN 15 HG3 0.00 -0.07 -0.01 -0.04 2.39 2.27 1zmzA14 GLN 15 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1zmzA14 GLN 15 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 1zmzA14 ARG 16 H 0.00 0.17 -0.03 -0.55 8.46 8.05 1zmzA14 ARG 16 HA 0.00 -0.04 0.14 -0.75 4.34 3.68 1zmzA14 ARG 16 HB2 0.00 0.06 0.04 -0.04 1.90 1.96 1zmzA14 ARG 16 HB3 0.00 0.00 0.12 -0.04 1.80 1.88 1zmzA14 ARG 16 HG2 0.00 0.01 -0.18 -0.04 1.67 1.45 1zmzA14 ARG 16 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 1zmzA14 ARG 16 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 1zmzA14 ARG 16 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1zmzA14 LYS 17 H -0.00 0.05 0.09 -0.55 8.42 8.00 1zmzA14 LYS 17 HA -0.00 -0.08 0.33 -0.75 4.32 3.81 1zmzA14 LYS 17 HB2 -0.00 0.17 0.39 -0.04 1.87 2.39 1zmzA14 LYS 17 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.79 1zmzA14 LYS 17 HG2 -0.00 -0.04 -0.30 -0.04 1.46 1.08 1zmzA14 LYS 17 HG3 -0.00 0.00 -0.02 -0.04 1.46 1.40 1zmzA14 LYS 17 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.65 1zmzA14 LYS 17 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1zmzA14 LYS 17 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1zmzA14 LYS 17 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1zmzA14 ARG 18 H -0.00 -0.01 -0.03 -0.55 8.46 7.87 1zmzA14 ARG 18 HA -0.00 0.17 0.73 -0.75 4.34 4.49 1zmzA14 ARG 18 HB2 -0.00 0.17 -0.28 -0.04 1.90 1.75 1zmzA14 ARG 18 HB3 -0.00 -0.09 0.12 -0.04 1.80 1.78 1zmzA14 ARG 18 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.58 1zmzA14 ARG 18 HG3 -0.00 0.01 -0.14 -0.04 1.67 1.50 1zmzA14 ARG 18 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1zmzA14 ARG 18 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 1zmzA14 MET 19 H -0.00 0.20 0.06 -0.55 8.47 8.17 1zmzA14 MET 19 HA -0.00 0.09 0.60 -0.75 4.52 4.45 1zmzA14 MET 19 HB2 -0.00 0.08 -0.15 -0.04 2.15 2.04 1zmzA14 MET 19 HB3 -0.00 -0.03 0.09 -0.04 2.03 2.05 1zmzA14 MET 19 HG2 -0.00 0.02 -0.18 -0.04 2.63 2.43 1zmzA14 MET 19 HG3 -0.00 0.01 0.01 -0.04 2.56 2.53 1zmzA14 MET 19 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 1zmzA14 SER 20 H -0.00 0.17 -0.06 -0.55 8.46 8.02 1zmzA14 SER 20 HA -0.00 0.22 0.52 -0.75 4.49 4.48 1zmzA14 SER 20 HB2 -0.00 0.14 -0.19 -0.04 3.95 3.85 1zmzA14 SER 20 HB3 -0.00 -0.06 -0.00 -0.04 3.93 3.83 1zmzA14 PRO 21 HA -0.00 -0.03 0.42 -0.51 4.44 4.31 1zmzA14 PRO 21 HB2 -0.00 0.18 0.22 -0.04 2.28 2.63 1zmzA14 PRO 21 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.04 1zmzA14 PRO 21 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 1zmzA14 PRO 21 HG3 -0.00 -0.04 0.03 -0.04 2.03 1.97 1zmzA14 PRO 21 HD2 -0.00 0.19 0.01 -0.04 3.68 3.84 1zmzA14 PRO 21 HD3 -0.00 0.01 -0.18 -0.04 3.65 3.44 1zmzA14 LYS 22 H -0.00 0.15 0.23 -0.55 8.42 8.25 1zmzA14 LYS 22 HA -0.00 0.16 0.75 -0.75 4.32 4.47 1zmzA14 LYS 22 HB2 -0.01 -0.05 -0.01 -0.04 1.87 1.76 1zmzA14 LYS 22 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 1zmzA14 LYS 22 HG2 -0.00 0.12 -0.07 -0.04 1.46 1.47 1zmzA14 LYS 22 HG3 -0.00 0.11 -0.51 -0.04 1.46 1.01 1zmzA14 LYS 22 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.55 1zmzA14 LYS 22 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1zmzA14 LYS 22 HE2 -0.00 0.01 -0.11 -0.04 2.99 2.84 1zmzA14 LYS 22 HE3 -0.00 -0.10 -0.03 -0.04 2.99 2.82 1zmzA14 PRO 23 HA -0.01 -0.01 0.37 -0.51 4.44 4.29 1zmzA14 PRO 23 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 1zmzA14 PRO 23 HB3 -0.01 0.13 0.04 -0.04 2.02 2.13 1zmzA14 PRO 23 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 1zmzA14 PRO 23 HG3 -0.01 0.00 0.04 -0.04 2.03 2.02 1zmzA14 PRO 23 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1zmzA14 PRO 23 HD3 -0.00 0.13 0.18 -0.04 3.65 3.91 1zmzA14 GLU 24 H -0.01 0.21 0.26 -0.55 8.60 8.52 1zmzA14 GLU 24 HA -0.02 0.10 0.65 -0.75 4.29 4.26 1zmzA14 GLU 24 HB2 -0.01 0.08 -0.16 -0.04 2.09 1.96 1zmzA14 GLU 24 HB3 -0.01 0.01 -0.06 -0.04 1.99 1.89 1zmzA14 GLU 24 HG2 -0.02 0.09 0.11 -0.04 2.34 2.48 1zmzA14 GLU 24 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1zmzA14 LEU 25 H -0.02 0.17 0.17 -0.55 8.37 8.14 1zmzA14 LEU 25 HA -0.02 0.11 0.73 -0.75 4.35 4.42 1zmzA14 LEU 25 HB2 -0.02 0.04 -0.02 -0.04 1.64 1.60 1zmzA14 LEU 25 HB3 -0.03 -0.12 -0.05 -0.04 1.64 1.40 1zmzA14 LEU 25 HG -0.05 0.02 -0.08 -0.04 1.64 1.50 1zmzA14 LEU 25 HD13 -0.06 0.01 0.07 -0.04 0.93 0.92 1zmzA14 LEU 25 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.65 1zmzA14 THR 26 H -0.01 0.04 0.08 -0.55 8.28 7.84 1zmzA14 THR 26 HA -0.00 0.24 0.35 -0.75 4.39 4.22 1zmzA14 THR 26 HB -0.00 -0.01 0.20 -0.04 4.32 4.47 1zmzA14 THR 26 HG23 -0.01 0.06 -0.00 -0.04 1.22 1.23 1zmzA14 GLU 27 H -0.00 0.09 0.16 -0.55 8.60 8.30 1zmzA14 GLU 27 HA 0.01 0.24 0.60 -0.75 4.29 4.39 1zmzA14 GLU 27 HB2 0.00 -0.08 0.20 -0.04 2.09 2.16 1zmzA14 GLU 27 HB3 0.00 0.08 0.05 -0.04 1.99 2.08 1zmzA14 GLU 27 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1zmzA14 GLU 27 HG3 0.00 0.08 -0.03 -0.04 2.34 2.34 1zmzA14 GLU 28 H 0.00 0.09 0.15 -0.55 8.60 8.30 1zmzA14 GLU 28 HA 0.01 0.13 0.48 -0.75 4.29 4.17 1zmzA14 GLU 28 HB2 0.00 0.04 0.15 -0.04 2.09 2.25 1zmzA14 GLU 28 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 1zmzA14 GLU 28 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 1zmzA14 GLU 28 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 1zmzA14 GLN 29 H 0.00 0.03 -0.12 -0.55 8.47 7.84 1zmzA14 GLN 29 HA 0.01 0.13 0.27 -0.75 4.36 4.02 1zmzA14 GLN 29 HB2 -0.00 0.03 0.08 -0.04 2.15 2.22 1zmzA14 GLN 29 HB3 -0.01 -0.15 0.01 -0.04 2.02 1.83 1zmzA14 GLN 29 HG2 -0.04 0.02 -0.19 -0.04 2.40 2.15 1zmzA14 GLN 29 HG3 -0.01 0.07 -0.00 -0.04 2.39 2.40 1zmzA14 GLN 29 HE21 -0.04 0.04 -0.11 -0.04 6.97 6.81 1zmzA14 GLN 29 HE22 -0.03 0.05 -0.07 -0.04 7.69 7.60 1zmzA14 LYS 30 H 0.00 0.10 -0.49 -0.55 8.42 7.48 1zmzA14 LYS 30 HA 0.00 0.03 0.43 -0.75 4.32 4.03 1zmzA14 LYS 30 HB2 0.00 0.05 -0.07 -0.04 1.87 1.81 1zmzA14 LYS 30 HB3 0.01 0.11 0.07 -0.04 1.79 1.94 1zmzA14 LYS 30 HG2 0.04 -0.02 -0.11 -0.04 1.46 1.34 1zmzA14 LYS 30 HG3 0.04 -0.07 0.03 -0.04 1.46 1.42 1zmzA14 LYS 30 HD2 0.01 0.12 0.05 -0.04 1.69 1.83 1zmzA14 LYS 30 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1zmzA14 LYS 30 HE2 0.01 -0.06 0.05 -0.04 2.99 2.94 1zmzA14 LYS 30 HE3 -0.00 -0.10 0.04 -0.04 2.99 2.89 1zmzA14 GLN 31 H 0.02 0.45 -0.11 -0.55 8.47 8.28 1zmzA14 GLN 31 HA 0.03 0.01 0.46 -0.75 4.36 4.10 1zmzA14 GLN 31 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 1zmzA14 GLN 31 HB3 0.02 0.06 0.18 -0.04 2.02 2.24 1zmzA14 GLN 31 HG2 0.03 -0.01 -0.17 -0.04 2.40 2.22 1zmzA14 GLN 31 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 1zmzA14 GLN 31 HE21 0.03 0.03 -0.01 -0.04 6.97 6.97 1zmzA14 GLN 31 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 1zmzA14 GLU 32 H 0.04 0.65 -0.07 -0.55 8.60 8.67 1zmzA14 GLU 32 HA 0.08 0.01 0.40 -0.75 4.29 4.02 1zmzA14 GLU 32 HB2 0.04 0.06 0.14 -0.04 2.09 2.28 1zmzA14 GLU 32 HB3 0.09 0.00 -0.05 -0.04 1.99 1.99 1zmzA14 GLU 32 HG2 0.11 -0.01 0.02 -0.04 2.34 2.42 1zmzA14 GLU 32 HG3 0.05 0.09 0.03 -0.04 2.34 2.47 1zmzA14 ILE 33 H 0.00 0.48 -0.08 -0.55 8.25 8.11 1zmzA14 ILE 33 HA 0.05 0.07 0.49 -0.75 4.18 4.03 1zmzA14 ILE 33 HB -1.02 -0.06 0.06 -0.04 1.89 0.83 1zmzA14 ILE 33 HG12 -0.14 -0.04 -0.19 -0.04 1.49 1.08 1zmzA14 ILE 33 HG13 -0.53 -0.01 -0.09 -0.04 1.21 0.53 1zmzA14 ILE 33 HG23 -0.19 0.05 -0.00 -0.04 0.93 0.74 1zmzA14 ILE 33 HD13 -0.07 0.04 0.08 -0.04 0.88 0.89 1zmzA14 ARG 34 H 0.12 0.49 -0.06 -0.55 8.46 8.45 1zmzA14 ARG 34 HA 0.15 -0.04 0.67 -0.75 4.34 4.37 1zmzA14 ARG 34 HB2 0.03 -0.01 0.10 -0.04 1.90 1.97 1zmzA14 ARG 34 HB3 0.01 0.12 0.08 -0.04 1.80 1.96 1zmzA14 ARG 34 HG2 -0.19 0.02 -0.01 -0.04 1.67 1.44 1zmzA14 ARG 34 HG3 -0.10 0.01 -0.11 -0.04 1.67 1.43 1zmzA14 ARG 34 HD2 -0.65 -0.09 0.11 -0.04 3.22 2.54 1zmzA14 ARG 34 HD3 -1.32 0.00 0.03 -0.04 3.22 1.89 1zmzA14 GLU 35 H 0.08 0.68 -0.09 -0.55 8.60 8.72 1zmzA14 GLU 35 HA 0.04 -0.01 0.44 -0.75 4.29 4.01 1zmzA14 GLU 35 HB2 0.05 0.06 0.11 -0.04 2.09 2.27 1zmzA14 GLU 35 HB3 0.08 0.08 0.16 -0.04 1.99 2.27 1zmzA14 GLU 35 HG2 0.02 -0.04 0.00 -0.04 2.34 2.29 1zmzA14 GLU 35 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.29 1zmzA14 ALA 36 H 0.17 0.48 -0.10 -0.55 8.40 8.40 1zmzA14 ALA 36 HA 0.14 0.02 0.40 -0.75 4.34 4.15 1zmzA14 ALA 36 HB3 0.30 0.01 0.10 -0.04 1.41 1.78 1zmzA14 PHE 37 H 0.51 0.49 -0.10 -0.55 8.34 8.69 1zmzA14 PHE 37 HA 0.22 -0.05 0.37 -0.75 4.62 4.40 1zmzA14 PHE 37 HB2 0.59 0.11 0.15 -0.04 3.15 3.95 1zmzA14 PHE 37 HB3 0.09 0.04 0.17 -0.04 3.06 3.31 1zmzA14 PHE 37 HD2 0.08 0.07 -0.16 -0.04 7.28 7.23 1zmzA14 PHE 37 HE2 0.08 -0.01 -0.24 -0.04 7.38 7.16 1zmzA14 PHE 37 HZ 0.13 0.13 0.06 -0.04 7.32 7.60 1zmzA14 ASP 38 H 0.18 0.78 0.01 -0.55 8.40 8.83 1zmzA14 ASP 38 HA 0.08 0.07 0.41 -0.75 4.63 4.43 1zmzA14 ASP 38 HB2 0.00 0.02 0.10 -0.04 2.71 2.80 1zmzA14 ASP 38 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 1zmzA14 LEU 39 H -0.02 0.55 -0.24 -0.55 8.37 8.11 1zmzA14 LEU 39 HA -0.18 -0.01 0.43 -0.75 4.35 3.84 1zmzA14 LEU 39 HB2 -0.15 0.06 0.10 -0.04 1.64 1.61 1zmzA14 LEU 39 HB3 -0.36 0.13 0.14 -0.04 1.64 1.50 1zmzA14 LEU 39 HG -0.76 -0.03 -0.19 -0.04 1.64 0.62 1zmzA14 LEU 39 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.71 1zmzA14 LEU 39 HD23 -0.22 -0.02 -0.04 -0.04 0.89 0.57 1zmzA14 PHE 40 H -0.17 0.40 -0.13 -0.55 8.34 7.89 1zmzA14 PHE 40 HA -0.08 0.08 0.75 -0.75 4.62 4.62 1zmzA14 PHE 40 HB2 -0.25 0.05 0.11 -0.04 3.15 3.02 1zmzA14 PHE 40 HB3 -0.16 -0.14 0.07 -0.04 3.06 2.78 1zmzA14 PHE 40 HD2 -0.09 0.08 0.02 -0.04 7.28 7.25 1zmzA14 PHE 40 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.23 1zmzA14 PHE 40 HZ -0.04 -0.01 -0.17 -0.04 7.32 7.06 1zmzA14 ASP 41 H -0.05 0.91 0.12 -0.55 8.40 8.82 1zmzA14 ASP 41 HA -0.01 -0.05 0.58 -0.75 4.63 4.40 1zmzA14 ASP 41 HB2 -0.13 -0.04 -0.04 -0.04 2.71 2.46 1zmzA14 ASP 41 HB3 0.19 0.10 -0.01 -0.04 2.70 2.94 1zmzA14 ALA 42 H -0.01 0.29 -0.04 -0.55 8.40 8.10 1zmzA14 ALA 42 HA -0.02 0.24 0.52 -0.75 4.34 4.33 1zmzA14 ALA 42 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 1zmzA14 ASP 43 H -0.00 0.06 0.11 -0.55 8.40 8.02 1zmzA14 ASP 43 HA -0.00 0.16 0.51 -0.75 4.63 4.54 1zmzA14 ASP 43 HB2 0.00 -0.03 0.03 -0.04 2.71 2.67 1zmzA14 ASP 43 HB3 0.00 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GLU 75 H 0.00 0.65 -0.06 -0.55 8.60 8.65 1zmzA14 GLU 75 HA 0.00 0.04 0.51 -0.75 4.29 4.09 1zmzA14 GLU 75 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1zmzA14 GLU 75 HB3 0.01 -0.04 -0.07 -0.04 1.99 1.85 1zmzA14 GLU 75 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.25 1zmzA14 GLU 75 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.29 1zmzA14 ILE 76 H -0.00 0.40 -0.14 -0.55 8.25 7.96 1zmzA14 ILE 76 HA 0.00 0.05 0.58 -0.75 4.18 4.06 1zmzA14 ILE 76 HB -0.02 0.12 0.12 -0.04 1.89 2.07 1zmzA14 ILE 76 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 1zmzA14 ILE 76 HG13 -0.00 -0.06 -0.03 -0.04 1.21 1.08 1zmzA14 ILE 76 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.66 1zmzA14 ILE 76 HD13 0.02 0.01 0.06 -0.04 0.88 0.92 1zmzA14 ASP 77 H -0.02 0.65 -0.08 -0.55 8.40 8.40 1zmzA14 ASP 77 HA -0.01 -0.02 0.60 -0.75 4.63 4.44 1zmzA14 ASP 77 HB2 -0.03 -0.14 0.05 -0.04 2.71 2.56 1zmzA14 ASP 77 HB3 -0.02 0.16 0.14 -0.04 2.70 2.94 1zmzA14 LYS 78 H -0.01 0.10 -0.18 -0.55 8.42 7.78 1zmzA14 LYS 78 HA -0.00 0.35 0.62 -0.75 4.32 4.53 1zmzA14 LYS 78 HB2 -0.00 0.27 -0.05 -0.04 1.87 2.05 1zmzA14 LYS 78 HB3 -0.00 -0.18 0.12 -0.04 1.79 1.68 1zmzA14 LYS 78 HG2 -0.00 -0.06 -0.21 -0.04 1.46 1.14 1zmzA14 LYS 78 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.45 1zmzA14 LYS 78 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1zmzA14 LYS 78 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1zmzA14 LYS 78 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1zmzA14 LYS 78 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1zmzA14 GLU 79 H -0.00 0.00 0.11 -0.55 8.60 8.17 1zmzA14 GLU 79 HA -0.00 0.19 0.75 -0.75 4.29 4.48 1zmzA14 GLU 79 HB2 -0.00 -0.09 0.17 -0.04 2.09 2.13 1zmzA14 GLU 79 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 1zmzA14 GLU 79 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.33 1zmzA14 GLU 79 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 1zmzA14 GLY 80 H -0.01 -0.04 0.06 -0.55 8.43 7.90 1zmzA14 GLY 80 HA2 -0.01 0.08 -0.01 -0.51 4.01 3.56 1zmzA14 GLY 80 HA3 -0.01 0.13 0.56 -0.51 4.01 4.18 1zmzA14 THR 81 H -0.01 0.09 0.06 -0.55 8.28 7.87 1zmzA14 THR 81 HA -0.01 0.12 0.57 -0.75 4.39 4.31 1zmzA14 THR 81 HB -0.01 -0.00 0.04 -0.04 4.32 4.31 1zmzA14 THR 81 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.13 1zmzA14 GLY 82 H -0.02 0.17 0.04 -0.55 8.43 8.07 1zmzA14 GLY 82 HA2 -0.02 0.30 0.51 -0.51 4.01 4.29 1zmzA14 GLY 82 HA3 -0.03 -0.01 0.31 -0.51 4.01 3.76 1zmzA14 LYS 83 H -0.02 0.45 0.22 -0.55 8.42 8.53 1zmzA14 LYS 83 HA -0.04 0.04 0.76 -0.75 4.32 4.32 1zmzA14 LYS 83 HB2 0.00 0.06 0.01 -0.04 1.87 1.90 1zmzA14 LYS 83 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.63 1zmzA14 LYS 83 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 1zmzA14 LYS 83 HG3 -0.01 -0.02 -0.27 -0.04 1.46 1.12 1zmzA14 LYS 83 HD2 0.00 0.04 -0.07 -0.04 1.69 1.61 1zmzA14 LYS 83 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 1zmzA14 LYS 83 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.88 1zmzA14 LYS 83 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1zmzA14 MET 84 H -0.02 0.41 0.17 -0.55 8.47 8.48 1zmzA14 MET 84 HA 0.04 0.12 0.84 -0.75 4.52 4.77 1zmzA14 MET 84 HB2 -0.05 0.03 -0.10 -0.04 2.15 1.99 1zmzA14 MET 84 HB3 -0.07 0.08 0.13 -0.04 2.03 2.13 1zmzA14 MET 84 HG2 0.23 0.04 -0.22 -0.04 2.63 2.64 1zmzA14 MET 84 HG3 0.06 -0.03 -0.02 -0.04 2.56 2.53 1zmzA14 MET 84 HE3 -0.03 0.01 -0.11 -0.04 2.10 1.93 1zmzA14 ASN 85 H 0.11 0.13 0.18 -0.55 8.53 8.40 1zmzA14 ASN 85 HA 0.38 0.41 1.06 -0.75 4.76 5.86 1zmzA14 ASN 85 HB2 0.16 0.16 0.18 -0.04 2.88 3.34 1zmzA14 ASN 85 HB3 0.11 0.04 0.05 -0.04 2.79 2.95 1zmzA14 ASN 85 HD21 0.05 0.07 0.09 -0.04 7.03 7.21 1zmzA14 ASN 85 HD22 0.03 0.08 0.04 -0.04 7.74 7.84 1zmzA14 PHE 86 H 0.14 0.33 0.22 -0.55 8.34 8.47 1zmzA14 PHE 86 HA -0.51 0.08 0.48 -0.75 4.62 3.92 1zmzA14 PHE 86 HB2 -1.02 0.07 0.13 -0.04 3.15 2.28 1zmzA14 PHE 86 HB3 -0.28 0.04 0.06 -0.04 3.06 2.84 1zmzA14 PHE 86 HD2 -0.59 0.01 -0.01 -0.04 7.28 6.64 1zmzA14 PHE 86 HE2 -0.05 0.05 -0.10 -0.04 7.38 7.24 1zmzA14 PHE 86 HZ -0.09 0.04 -0.01 -0.04 7.32 7.23 1zmzA14 GLY 87 H -0.00 0.06 -0.16 -0.55 8.43 7.78 1zmzA14 GLY 87 HA2 -0.16 0.16 0.70 -0.51 4.01 4.19 1zmzA14 GLY 87 HA3 -0.04 0.08 0.30 -0.51 4.01 3.84 1zmzA14 ASP 88 H 0.01 0.01 -0.12 -0.55 8.40 7.75 1zmzA14 ASP 88 HA 0.01 0.10 0.45 -0.75 4.63 4.43 1zmzA14 ASP 88 HB2 0.08 0.07 0.19 -0.04 2.71 3.01 1zmzA14 ASP 88 HB3 0.05 0.08 0.08 -0.04 2.70 2.87 1zmzA14 PHE 89 H 0.09 0.44 -0.06 -0.55 8.34 8.26 1zmzA14 PHE 89 HA -0.01 0.07 0.39 -0.75 4.62 4.32 1zmzA14 PHE 89 HB2 0.20 0.03 0.03 -0.04 3.15 3.37 1zmzA14 PHE 89 HB3 -0.19 0.02 0.04 -0.04 3.06 2.89 1zmzA14 PHE 89 HD2 0.29 -0.02 -0.00 -0.04 7.28 7.51 1zmzA14 PHE 89 HE2 0.18 0.05 0.01 -0.04 7.38 7.58 1zmzA14 PHE 89 HZ 0.11 0.03 -0.05 -0.04 7.32 7.37 1zmzA14 LEU 90 H -0.49 0.42 -0.11 -0.55 8.37 7.65 1zmzA14 LEU 90 HA -0.36 0.01 0.49 -0.75 4.35 3.73 1zmzA14 LEU 90 HB2 -1.08 0.07 0.18 -0.04 1.64 0.76 1zmzA14 LEU 90 HB3 -0.40 0.05 0.13 -0.04 1.64 1.37 1zmzA14 LEU 90 HG -0.19 -0.01 -0.00 -0.04 1.64 1.39 1zmzA14 LEU 90 HD13 -0.18 -0.01 0.04 -0.04 0.93 0.74 1zmzA14 LEU 90 HD23 -0.14 0.00 0.01 -0.04 0.89 0.72 1zmzA14 THR 91 H -0.13 0.48 -0.16 -0.55 8.28 7.92 1zmzA14 THR 91 HA -0.07 0.05 0.60 -0.75 4.39 4.22 1zmzA14 THR 91 HB -0.03 -0.02 0.01 -0.04 4.32 4.24 1zmzA14 THR 91 HG23 -0.06 0.01 0.05 -0.04 1.22 1.17 1zmzA14 VAL 92 H -0.00 0.51 -0.06 -0.55 8.24 8.14 1zmzA14 VAL 92 HA 0.01 0.04 0.42 -0.75 4.13 3.84 1zmzA14 VAL 92 HB 0.05 0.04 0.12 -0.04 2.12 2.29 1zmzA14 VAL 92 HG13 0.17 0.01 0.05 -0.04 0.97 1.15 1zmzA14 VAL 92 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.91 1zmzA14 MET 93 H -0.05 0.54 -0.10 -0.55 8.47 8.31 1zmzA14 MET 93 HA -0.04 0.00 0.45 -0.75 4.52 4.18 1zmzA14 MET 93 HB2 -0.31 0.04 0.11 -0.04 2.15 1.95 1zmzA14 MET 93 HB3 -0.21 0.02 0.11 -0.04 2.03 1.91 1zmzA14 MET 93 HG2 -0.19 -0.02 -0.05 -0.04 2.63 2.33 1zmzA14 MET 93 HG3 -0.10 -0.03 -0.23 -0.04 2.56 2.16 1zmzA14 MET 93 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.01 1zmzA14 THR 94 H -0.09 0.46 -0.14 -0.55 8.28 7.96 1zmzA14 THR 94 HA -0.05 -0.10 0.42 -0.75 4.39 3.91 1zmzA14 THR 94 HB -0.06 0.05 0.18 -0.04 4.32 4.46 1zmzA14 THR 94 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.94 1zmzA14 GLN 95 H -0.03 0.59 0.01 -0.55 8.47 8.48 1zmzA14 GLN 95 HA -0.01 0.06 0.32 -0.75 4.36 3.97 1zmzA14 GLN 95 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 1zmzA14 GLN 95 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 1zmzA14 GLN 95 HG2 -0.00 0.01 -0.13 -0.04 2.40 2.23 1zmzA14 GLN 95 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1zmzA14 GLN 95 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1zmzA14 GLN 95 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 1zmzA14 LYS 96 H -0.01 0.41 -0.28 -0.55 8.42 7.99 1zmzA14 LYS 96 HA 0.00 0.00 0.61 -0.75 4.32 4.18 1zmzA14 LYS 96 HB2 0.01 0.02 0.12 -0.04 1.87 1.97 1zmzA14 LYS 96 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 1zmzA14 LYS 96 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1zmzA14 LYS 96 HG3 0.02 -0.09 -0.01 -0.04 1.46 1.34 1zmzA14 LYS 96 HD2 0.01 0.04 -0.24 -0.04 1.69 1.47 1zmzA14 LYS 96 HD3 0.01 0.04 -0.24 -0.04 1.68 1.44 1zmzA14 LYS 96 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 1zmzA14 LYS 96 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.87 1zmzA14 MET 97 H -0.01 0.51 0.04 -0.55 8.47 8.45 1zmzA14 MET 97 HA -0.00 0.03 0.55 -0.75 4.52 4.35 1zmzA14 MET 97 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 1zmzA14 MET 97 HB3 -0.01 -0.08 -0.04 -0.04 2.03 1.86 1zmzA14 MET 97 HG2 0.00 -0.01 -0.02 -0.04 2.63 2.56 1zmzA14 MET 97 HG3 -0.01 0.05 0.06 -0.04 2.56 2.63 1zmzA14 MET 97 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.07 1zmzA14 SER 98 H -0.02 0.31 0.06 -0.55 8.46 8.26 1zmzA14 SER 98 HA -0.01 0.11 0.53 -0.75 4.49 4.36 1zmzA14 SER 98 HB2 -0.01 -0.08 0.08 -0.04 3.95 3.89 1zmzA14 SER 98 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.90