============================================================================= 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 18.456 -20.637 -4.586 -99.200 -91.000 PHE 37 1.000 -2.483 4.057 -14.854 -99.200 -91.000 PHE 40 1.000 2.873 1.275 -8.421 -99.200 -91.000 PHE 62 1.000 6.439 -8.375 -19.587 -99.200 -91.000 PHE 86 1.000 -5.492 0.885 -17.736 -99.200 -91.000 PHE 89 1.000 0.734 1.004 -17.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmzA19 MET 1 HA 0.00 -0.03 0.18 -0.75 4.52 3.92 1zmzA19 MET 1 HB2 -0.02 -0.06 0.08 -0.04 2.15 2.11 1zmzA19 MET 1 HB3 -0.00 -0.00 -0.01 -0.04 2.03 1.97 1zmzA19 MET 1 HG2 -0.02 0.01 0.02 -0.04 2.63 2.60 1zmzA19 MET 1 HG3 -0.01 -0.00 0.01 -0.04 2.56 2.52 1zmzA19 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 1zmzA19 ALA 2 H 0.00 0.10 0.04 -0.55 8.40 8.00 1zmzA19 ALA 2 HA 0.05 0.02 0.56 -0.75 4.34 4.22 1zmzA19 ALA 2 HB3 0.07 0.00 -0.01 -0.04 1.41 1.43 1zmzA19 SER 3 H 0.07 0.14 0.12 -0.55 8.46 8.24 1zmzA19 SER 3 HA 0.13 0.15 0.44 -0.75 4.49 4.46 1zmzA19 SER 3 HB2 0.05 0.08 0.09 -0.04 3.95 4.13 1zmzA19 SER 3 HB3 0.04 -0.07 0.16 -0.04 3.93 4.02 1zmzA19 ASN 4 H 0.05 0.10 -0.01 -0.55 8.53 8.12 1zmzA19 ASN 4 HA -0.09 0.17 0.69 -0.75 4.76 4.78 1zmzA19 ASN 4 HB2 -0.01 0.02 0.07 -0.04 2.88 2.91 1zmzA19 ASN 4 HB3 0.00 -0.01 0.18 -0.04 2.79 2.92 1zmzA19 ASN 4 HD21 -0.06 0.02 -0.02 -0.04 7.03 6.93 1zmzA19 ASN 4 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.61 1zmzA19 PHE 5 H -0.09 0.45 -0.20 -0.55 8.34 7.95 1zmzA19 PHE 5 HA 0.01 0.09 0.49 -0.75 4.62 4.46 1zmzA19 PHE 5 HB2 0.00 -0.04 0.05 -0.04 3.15 3.13 1zmzA19 PHE 5 HB3 0.00 0.10 -0.04 -0.04 3.06 3.08 1zmzA19 PHE 5 HD2 0.00 0.10 0.09 -0.04 7.28 7.43 1zmzA19 PHE 5 HE2 0.00 -0.00 0.07 -0.04 7.38 7.41 1zmzA19 PHE 5 HZ 0.00 -0.02 0.04 -0.04 7.32 7.31 1zmzA19 LYS 6 H 0.03 0.47 -0.05 -0.55 8.42 8.32 1zmzA19 LYS 6 HA -0.05 0.06 0.20 -0.75 4.32 3.77 1zmzA19 LYS 6 HB2 -0.03 0.03 -0.04 -0.04 1.87 1.79 1zmzA19 LYS 6 HB3 0.01 0.03 0.16 -0.04 1.79 1.94 1zmzA19 LYS 6 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.34 1zmzA19 LYS 6 HG3 -0.03 -0.00 -0.08 -0.04 1.46 1.30 1zmzA19 LYS 6 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1zmzA19 LYS 6 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1zmzA19 LYS 6 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.90 1zmzA19 LYS 6 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1zmzA19 LYS 7 H 0.05 0.44 0.20 -0.55 8.42 8.55 1zmzA19 LYS 7 HA 0.04 0.19 0.83 -0.75 4.32 4.63 1zmzA19 LYS 7 HB2 0.09 0.01 -0.14 -0.04 1.87 1.78 1zmzA19 LYS 7 HB3 0.11 -0.00 0.09 -0.04 1.79 1.95 1zmzA19 LYS 7 HG2 0.04 -0.01 -0.13 -0.04 1.46 1.32 1zmzA19 LYS 7 HG3 0.04 0.02 0.01 -0.04 1.46 1.48 1zmzA19 LYS 7 HD2 0.05 0.00 -0.04 -0.04 1.69 1.66 1zmzA19 LYS 7 HD3 0.05 0.00 -0.02 -0.04 1.68 1.67 1zmzA19 LYS 7 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 1zmzA19 LYS 7 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1zmzA19 ALA 8 H 0.05 0.15 0.09 -0.55 8.40 8.15 1zmzA19 ALA 8 HA 0.02 0.12 0.55 -0.75 4.34 4.28 1zmzA19 ALA 8 HB3 0.03 0.02 0.13 -0.04 1.41 1.56 1zmzA19 ASN 9 H 0.01 0.42 -0.08 -0.55 8.53 8.32 1zmzA19 ASN 9 HA -0.00 0.17 0.80 -0.75 4.76 4.97 1zmzA19 ASN 9 HB2 -0.00 0.03 -0.08 -0.04 2.88 2.79 1zmzA19 ASN 9 HB3 -0.00 0.01 -0.06 -0.04 2.79 2.70 1zmzA19 ASN 9 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.95 1zmzA19 ASN 9 HD22 -0.05 -0.00 -0.10 -0.04 7.74 7.54 1zmzA19 MET 10 H 0.00 0.18 0.07 -0.55 8.47 8.17 1zmzA19 MET 10 HA 0.00 0.11 0.61 -0.75 4.52 4.49 1zmzA19 MET 10 HB2 0.00 0.02 0.21 -0.04 2.15 2.34 1zmzA19 MET 10 HB3 0.00 0.04 0.11 -0.04 2.03 2.14 1zmzA19 MET 10 HG2 0.00 -0.05 -0.01 -0.04 2.63 2.54 1zmzA19 MET 10 HG3 0.00 0.03 0.03 -0.04 2.56 2.58 1zmzA19 MET 10 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 1zmzA19 ALA 11 H 0.00 0.36 0.04 -0.55 8.40 8.25 1zmzA19 ALA 11 HA 0.00 0.18 0.78 -0.75 4.34 4.55 1zmzA19 ALA 11 HB3 0.01 0.00 -0.11 -0.04 1.41 1.27 1zmzA19 SER 12 H 0.00 0.10 0.13 -0.55 8.46 8.15 1zmzA19 SER 12 HA -0.00 0.08 0.51 -0.75 4.49 4.33 1zmzA19 SER 12 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.03 1zmzA19 SER 12 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.89 1zmzA19 SER 13 H -0.00 0.16 0.12 -0.55 8.46 8.19 1zmzA19 SER 13 HA -0.01 0.08 0.34 -0.75 4.49 4.14 1zmzA19 SER 13 HB2 -0.01 0.04 0.00 -0.04 3.95 3.95 1zmzA19 SER 13 HB3 -0.00 0.05 0.08 -0.04 3.93 4.02 1zmzA19 SER 14 H -0.01 0.41 0.23 -0.55 8.46 8.54 1zmzA19 SER 14 HA -0.01 0.08 0.37 -0.75 4.49 4.18 1zmzA19 SER 14 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 1zmzA19 SER 14 HB3 -0.02 -0.02 0.17 -0.04 3.93 4.02 1zmzA19 GLN 15 H -0.03 0.12 0.02 -0.55 8.47 8.04 1zmzA19 GLN 15 HA -0.03 0.08 0.55 -0.75 4.36 4.21 1zmzA19 GLN 15 HB2 -0.03 -0.01 0.19 -0.04 2.15 2.25 1zmzA19 GLN 15 HB3 -0.04 0.06 0.12 -0.04 2.02 2.13 1zmzA19 GLN 15 HG2 -0.07 0.04 0.01 -0.04 2.40 2.34 1zmzA19 GLN 15 HG3 -0.05 -0.08 0.04 -0.04 2.39 2.26 1zmzA19 GLN 15 HE21 -0.12 -0.00 0.01 -0.04 6.97 6.82 1zmzA19 GLN 15 HE22 -0.10 0.07 0.00 -0.04 7.69 7.62 1zmzA19 ARG 16 H -0.02 0.47 0.05 -0.55 8.46 8.41 1zmzA19 ARG 16 HA -0.01 0.17 0.71 -0.75 4.34 4.46 1zmzA19 ARG 16 HB2 -0.01 -0.03 -0.40 -0.04 1.90 1.42 1zmzA19 ARG 16 HB3 -0.01 0.04 -0.07 -0.04 1.80 1.71 1zmzA19 ARG 16 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.61 1zmzA19 ARG 16 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.65 1zmzA19 ARG 16 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1zmzA19 ARG 16 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1zmzA19 LYS 17 H -0.02 0.02 0.09 -0.55 8.42 7.96 1zmzA19 LYS 17 HA -0.02 -0.05 0.30 -0.75 4.32 3.80 1zmzA19 LYS 17 HB2 -0.02 -0.03 -0.19 -0.04 1.87 1.60 1zmzA19 LYS 17 HB3 -0.01 0.18 0.09 -0.04 1.79 2.01 1zmzA19 LYS 17 HG2 -0.01 0.04 -0.17 -0.04 1.46 1.27 1zmzA19 LYS 17 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.28 1zmzA19 LYS 17 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1zmzA19 LYS 17 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1zmzA19 LYS 17 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1zmzA19 LYS 17 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1zmzA19 ARG 18 H -0.01 0.08 -0.09 -0.55 8.46 7.89 1zmzA19 ARG 18 HA -0.01 0.20 0.62 -0.75 4.34 4.40 1zmzA19 ARG 18 HB2 -0.01 0.10 -0.08 -0.04 1.90 1.87 1zmzA19 ARG 18 HB3 -0.01 -0.09 0.13 -0.04 1.80 1.79 1zmzA19 ARG 18 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.56 1zmzA19 ARG 18 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 1zmzA19 ARG 18 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.20 1zmzA19 ARG 18 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 1zmzA19 MET 19 H -0.01 0.11 0.13 -0.55 8.47 8.15 1zmzA19 MET 19 HA -0.01 0.11 0.69 -0.75 4.52 4.56 1zmzA19 MET 19 HB2 -0.01 -0.03 0.19 -0.04 2.15 2.26 1zmzA19 MET 19 HB3 -0.01 0.04 0.03 -0.04 2.03 2.06 1zmzA19 MET 19 HG2 -0.00 0.05 0.03 -0.04 2.63 2.66 1zmzA19 MET 19 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.50 1zmzA19 MET 19 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 1zmzA19 SER 20 H -0.01 0.17 0.14 -0.55 8.46 8.22 1zmzA19 SER 20 HA -0.01 0.09 0.45 -0.75 4.49 4.26 1zmzA19 SER 20 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.00 1zmzA19 SER 20 HB3 -0.01 0.09 0.00 -0.04 3.93 3.96 1zmzA19 PRO 21 HA -0.01 -0.02 0.39 -0.51 4.44 4.29 1zmzA19 PRO 21 HB2 -0.02 0.13 0.06 -0.04 2.28 2.41 1zmzA19 PRO 21 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.05 1zmzA19 PRO 21 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 1zmzA19 PRO 21 HG3 -0.02 -0.02 0.09 -0.04 2.03 2.04 1zmzA19 PRO 21 HD2 -0.02 0.11 0.23 -0.04 3.68 3.96 1zmzA19 PRO 21 HD3 -0.02 0.30 0.37 -0.04 3.65 4.26 1zmzA19 LYS 22 H -0.01 0.01 0.14 -0.55 8.42 8.01 1zmzA19 LYS 22 HA -0.01 0.15 0.55 -0.75 4.32 4.26 1zmzA19 LYS 22 HB2 -0.01 -0.07 -0.02 -0.04 1.87 1.74 1zmzA19 LYS 22 HB3 -0.01 0.07 -0.06 -0.04 1.79 1.75 1zmzA19 LYS 22 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1zmzA19 LYS 22 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1zmzA19 LYS 22 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 1zmzA19 LYS 22 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1zmzA19 LYS 22 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1zmzA19 LYS 22 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1zmzA19 PRO 23 HA -0.02 0.01 0.54 -0.51 4.44 4.46 1zmzA19 PRO 23 HB2 -0.01 0.03 0.11 -0.04 2.28 2.36 1zmzA19 PRO 23 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1zmzA19 PRO 23 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 1zmzA19 PRO 23 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1zmzA19 PRO 23 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 1zmzA19 PRO 23 HD3 -0.01 0.18 0.15 -0.04 3.65 3.92 1zmzA19 GLU 24 H -0.01 0.62 0.21 -0.55 8.60 8.87 1zmzA19 GLU 24 HA -0.01 0.06 0.54 -0.75 4.29 4.13 1zmzA19 GLU 24 HB2 -0.01 0.03 -0.49 -0.04 2.09 1.58 1zmzA19 GLU 24 HB3 -0.01 -0.02 -0.23 -0.04 1.99 1.69 1zmzA19 GLU 24 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.28 1zmzA19 GLU 24 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.30 1zmzA19 LEU 25 H -0.01 0.18 0.08 -0.55 8.37 8.07 1zmzA19 LEU 25 HA 0.00 0.12 0.74 -0.75 4.35 4.46 1zmzA19 LEU 25 HB2 0.00 0.03 0.08 -0.04 1.64 1.72 1zmzA19 LEU 25 HB3 0.02 -0.14 -0.20 -0.04 1.64 1.29 1zmzA19 LEU 25 HG -0.02 -0.01 -0.06 -0.04 1.64 1.50 1zmzA19 LEU 25 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 1zmzA19 LEU 25 HD23 0.00 0.05 -0.22 -0.04 0.89 0.68 1zmzA19 THR 26 H 0.01 0.14 0.12 -0.55 8.28 8.00 1zmzA19 THR 26 HA 0.01 0.16 0.24 -0.75 4.39 4.05 1zmzA19 THR 26 HB 0.01 0.01 0.08 -0.04 4.32 4.37 1zmzA19 THR 26 HG23 -0.00 0.08 0.05 -0.04 1.22 1.31 1zmzA19 GLU 27 H 0.02 -0.11 0.08 -0.55 8.60 8.05 1zmzA19 GLU 27 HA 0.03 0.24 0.72 -0.75 4.29 4.53 1zmzA19 GLU 27 HB2 0.02 0.00 -0.17 -0.04 2.09 1.89 1zmzA19 GLU 27 HB3 0.02 0.03 0.05 -0.04 1.99 2.04 1zmzA19 GLU 27 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1zmzA19 GLU 27 HG3 0.02 0.14 0.06 -0.04 2.34 2.52 1zmzA19 GLU 28 H 0.03 0.10 0.18 -0.55 8.60 8.37 1zmzA19 GLU 28 HA 0.05 0.16 0.47 -0.75 4.29 4.22 1zmzA19 GLU 28 HB2 0.05 0.12 0.09 -0.04 2.09 2.32 1zmzA19 GLU 28 HB3 0.03 0.07 0.16 -0.04 1.99 2.21 1zmzA19 GLU 28 HG2 0.03 0.10 0.07 -0.04 2.34 2.51 1zmzA19 GLU 28 HG3 0.01 0.13 0.09 -0.04 2.34 2.53 1zmzA19 GLN 29 H 0.05 -0.06 -0.02 -0.55 8.47 7.90 1zmzA19 GLN 29 HA 0.14 0.18 0.46 -0.75 4.36 4.39 1zmzA19 GLN 29 HB2 0.04 -0.21 0.05 -0.04 2.15 1.99 1zmzA19 GLN 29 HB3 0.07 0.13 -0.02 -0.04 2.02 2.16 1zmzA19 GLN 29 HG2 0.07 0.14 0.03 -0.04 2.40 2.60 1zmzA19 GLN 29 HG3 0.03 -0.10 0.10 -0.04 2.39 2.37 1zmzA19 GLN 29 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.95 1zmzA19 GLN 29 HE22 -0.02 0.14 -0.03 -0.04 7.69 7.73 1zmzA19 LYS 30 H 0.05 -0.09 -0.54 -0.55 8.42 7.28 1zmzA19 LYS 30 HA 0.07 0.06 0.29 -0.75 4.32 3.99 1zmzA19 LYS 30 HB2 0.04 0.09 -0.49 -0.04 1.87 1.46 1zmzA19 LYS 30 HB3 0.05 0.04 -0.14 -0.04 1.79 1.69 1zmzA19 LYS 30 HG2 0.06 -0.04 -0.14 -0.04 1.46 1.30 1zmzA19 LYS 30 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 1zmzA19 LYS 30 HD2 0.03 0.09 0.02 -0.04 1.69 1.78 1zmzA19 LYS 30 HD3 0.04 -0.06 -0.02 -0.04 1.68 1.60 1zmzA19 LYS 30 HE2 0.02 -0.06 0.04 -0.04 2.99 2.95 1zmzA19 LYS 30 HE3 0.02 -0.09 0.02 -0.04 2.99 2.91 1zmzA19 GLN 31 H 0.06 0.59 -0.13 -0.55 8.47 8.44 1zmzA19 GLN 31 HA 0.08 0.03 0.56 -0.75 4.36 4.28 1zmzA19 GLN 31 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 1zmzA19 GLN 31 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 1zmzA19 GLN 31 HG2 0.04 -0.04 -0.01 -0.04 2.40 2.36 1zmzA19 GLN 31 HG3 0.06 0.08 0.15 -0.04 2.39 2.63 1zmzA19 GLN 31 HE21 0.06 0.10 -0.29 -0.04 6.97 6.80 1zmzA19 GLN 31 HE22 0.04 -0.02 -0.12 -0.04 7.69 7.55 1zmzA19 GLU 32 H 0.09 0.30 -0.31 -0.55 8.60 8.13 1zmzA19 GLU 32 HA 0.08 0.02 0.46 -0.75 4.29 4.09 1zmzA19 GLU 32 HB2 0.09 0.08 0.14 -0.04 2.09 2.36 1zmzA19 GLU 32 HB3 0.10 0.03 0.18 -0.04 1.99 2.26 1zmzA19 GLU 32 HG2 0.02 -0.04 -0.14 -0.04 2.34 2.14 1zmzA19 GLU 32 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 1zmzA19 ILE 33 H 0.14 0.56 -0.05 -0.55 8.25 8.35 1zmzA19 ILE 33 HA 0.42 0.02 0.44 -0.75 4.18 4.31 1zmzA19 ILE 33 HB 0.16 0.06 0.06 -0.04 1.89 2.13 1zmzA19 ILE 33 HG12 -0.16 0.03 -0.04 -0.04 1.49 1.28 1zmzA19 ILE 33 HG13 -0.27 -0.02 -0.02 -0.04 1.21 0.86 1zmzA19 ILE 33 HG23 0.57 -0.02 -0.20 -0.04 0.93 1.25 1zmzA19 ILE 33 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 1zmzA19 ARG 34 H 0.24 0.45 -0.14 -0.55 8.46 8.46 1zmzA19 ARG 34 HA 0.14 -0.01 0.46 -0.75 4.34 4.17 1zmzA19 ARG 34 HB2 0.19 0.18 0.16 -0.04 1.90 2.39 1zmzA19 ARG 34 HB3 0.09 0.02 0.11 -0.04 1.80 1.99 1zmzA19 ARG 34 HG2 0.14 -0.04 0.02 -0.04 1.67 1.75 1zmzA19 ARG 34 HG3 0.07 0.00 -0.01 -0.04 1.67 1.69 1zmzA19 ARG 34 HD2 -0.14 -0.05 0.03 -0.04 3.22 3.01 1zmzA19 ARG 34 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1zmzA19 GLU 35 H 0.10 0.62 -0.08 -0.55 8.60 8.69 1zmzA19 GLU 35 HA 0.01 0.02 0.46 -0.75 4.29 4.02 1zmzA19 GLU 35 HB2 0.04 0.04 0.14 -0.04 2.09 2.27 1zmzA19 GLU 35 HB3 0.05 0.06 0.12 -0.04 1.99 2.18 1zmzA19 GLU 35 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1zmzA19 GLU 35 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1zmzA19 ALA 36 H 0.16 0.60 -0.09 -0.55 8.40 8.53 1zmzA19 ALA 36 HA 0.10 0.02 0.42 -0.75 4.34 4.11 1zmzA19 ALA 36 HB3 0.31 0.01 0.11 -0.04 1.41 1.80 1zmzA19 PHE 37 H 0.32 0.51 -0.05 -0.55 8.34 8.57 1zmzA19 PHE 37 HA -0.12 -0.03 0.47 -0.75 4.62 4.18 1zmzA19 PHE 37 HB2 -0.26 0.07 0.13 -0.04 3.15 3.04 1zmzA19 PHE 37 HB3 -0.33 0.08 0.08 -0.04 3.06 2.85 1zmzA19 PHE 37 HD2 -1.01 0.05 -0.11 -0.04 7.28 6.18 1zmzA19 PHE 37 HE2 -0.15 -0.01 -0.19 -0.04 7.38 7.00 1zmzA19 PHE 37 HZ -0.03 0.12 0.18 -0.04 7.32 7.54 1zmzA19 ASP 38 H 0.02 0.44 -0.23 -0.55 8.40 8.08 1zmzA19 ASP 38 HA -0.05 0.06 0.47 -0.75 4.63 4.36 1zmzA19 ASP 38 HB2 -0.08 0.01 0.13 -0.04 2.71 2.73 1zmzA19 ASP 38 HB3 -0.04 0.07 0.16 -0.04 2.70 2.85 1zmzA19 LEU 39 H -0.11 0.62 -0.09 -0.55 8.37 8.25 1zmzA19 LEU 39 HA -0.23 0.00 0.44 -0.75 4.35 3.80 1zmzA19 LEU 39 HB2 -0.39 0.15 0.20 -0.04 1.64 1.57 1zmzA19 LEU 39 HB3 -0.82 -0.07 -0.06 -0.04 1.64 0.65 1zmzA19 LEU 39 HG -0.14 0.05 0.03 -0.04 1.64 1.54 1zmzA19 LEU 39 HD13 -0.12 -0.03 -0.06 -0.04 0.93 0.68 1zmzA19 LEU 39 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.65 1zmzA19 PHE 40 H -0.29 0.40 -0.19 -0.55 8.34 7.71 1zmzA19 PHE 40 HA -0.11 0.08 0.67 -0.75 4.62 4.50 1zmzA19 PHE 40 HB2 -0.31 0.06 0.09 -0.04 3.15 2.95 1zmzA19 PHE 40 HB3 -0.20 -0.15 0.06 -0.04 3.06 2.73 1zmzA19 PHE 40 HD2 -0.10 0.05 -0.00 -0.04 7.28 7.18 1zmzA19 PHE 40 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.27 1zmzA19 PHE 40 HZ -0.03 0.00 -0.13 -0.04 7.32 7.13 1zmzA19 ASP 41 H -0.14 0.72 0.00 -0.55 8.40 8.44 1zmzA19 ASP 41 HA -0.07 -0.00 0.68 -0.75 4.63 4.49 1zmzA19 ASP 41 HB2 -0.19 0.02 0.05 -0.04 2.71 2.54 1zmzA19 ASP 41 HB3 0.01 0.09 0.14 -0.04 2.70 2.90 1zmzA19 ALA 42 H -0.06 0.37 -0.12 -0.55 8.40 8.05 1zmzA19 ALA 42 HA -0.07 0.27 0.29 -0.75 4.34 4.08 1zmzA19 ALA 42 HB3 -0.06 0.02 0.05 -0.04 1.41 1.39 1zmzA19 ASP 43 H -0.03 0.05 0.01 -0.55 8.40 7.88 1zmzA19 ASP 43 HA -0.02 0.17 0.60 -0.75 4.63 4.62 1zmzA19 ASP 43 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.64 1zmzA19 ASP 43 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 1zmzA19 GLY 44 H -0.02 0.02 -0.43 -0.55 8.43 7.46 1zmzA19 GLY 44 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 1zmzA19 GLY 44 HA3 -0.01 0.20 0.73 -0.51 4.01 4.42 1zmzA19 THR 45 H 0.01 0.04 0.04 -0.55 8.28 7.82 1zmzA19 THR 45 HA 0.01 0.26 0.78 -0.75 4.39 4.68 1zmzA19 THR 45 HB 0.01 0.02 0.04 -0.04 4.32 4.34 1zmzA19 THR 45 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 1zmzA19 GLY 46 H 0.08 0.09 0.06 -0.55 8.43 8.11 1zmzA19 GLY 46 HA2 0.09 0.00 0.43 -0.51 4.01 4.02 1zmzA19 GLY 46 HA3 0.07 0.21 0.57 -0.51 4.01 4.35 1zmzA19 THR 47 H 0.06 0.18 -0.01 -0.55 8.28 7.96 1zmzA19 THR 47 HA 0.22 0.31 0.92 -0.75 4.39 5.08 1zmzA19 THR 47 HB 0.04 -0.04 -0.19 -0.04 4.32 4.08 1zmzA19 THR 47 HG23 0.07 -0.00 -0.28 -0.04 1.22 0.97 1zmzA19 ILE 48 H -0.05 0.76 0.31 -0.55 8.25 8.72 1zmzA19 ILE 48 HA -0.23 0.12 0.81 -0.75 4.18 4.12 1zmzA19 ILE 48 HB -0.96 0.06 0.01 -0.04 1.89 0.96 1zmzA19 ILE 48 HG12 -0.33 -0.06 -0.29 -0.04 1.49 0.77 1zmzA19 ILE 48 HG13 -0.31 -0.01 -0.11 -0.04 1.21 0.74 1zmzA19 ILE 48 HG23 -0.88 0.01 0.10 -0.04 0.93 0.13 1zmzA19 ILE 48 HD13 -0.41 0.04 -0.14 -0.04 0.88 0.34 1zmzA19 ASP 49 H -0.12 0.19 0.13 -0.55 8.40 8.05 1zmzA19 ASP 49 HA -0.05 0.18 0.74 -0.75 4.63 4.75 1zmzA19 ASP 49 HB2 -0.05 0.04 0.07 -0.04 2.71 2.73 1zmzA19 ASP 49 HB3 -0.03 0.03 0.05 -0.04 2.70 2.70 1zmzA19 VAL 50 H -0.04 0.34 0.13 -0.55 8.24 8.12 1zmzA19 VAL 50 HA -0.05 0.12 0.32 -0.75 4.13 3.77 1zmzA19 VAL 50 HB -0.02 0.06 0.11 -0.04 2.12 2.22 1zmzA19 VAL 50 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.91 1zmzA19 VAL 50 HG23 -0.02 0.01 0.07 -0.04 0.95 0.97 1zmzA19 LYS 51 H -0.06 0.09 -0.09 -0.55 8.42 7.81 1zmzA19 LYS 51 HA -0.06 0.09 0.54 -0.75 4.32 4.14 1zmzA19 LYS 51 HB2 -0.05 -0.07 0.16 -0.04 1.87 1.86 1zmzA19 LYS 51 HB3 -0.05 0.07 0.06 -0.04 1.79 1.83 1zmzA19 LYS 51 HG2 -0.03 0.05 0.05 -0.04 1.46 1.50 1zmzA19 LYS 51 HG3 -0.03 -0.06 0.06 -0.04 1.46 1.39 1zmzA19 LYS 51 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1zmzA19 LYS 51 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 1zmzA19 LYS 51 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1zmzA19 LYS 51 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1zmzA19 GLU 52 H -0.13 0.17 0.06 -0.55 8.60 8.15 1zmzA19 GLU 52 HA -0.43 0.07 0.44 -0.75 4.29 3.62 1zmzA19 GLU 52 HB2 -0.19 -0.02 0.17 -0.04 2.09 2.01 1zmzA19 GLU 52 HB3 -0.33 0.03 0.07 -0.04 1.99 1.72 1zmzA19 GLU 52 HG2 0.06 0.05 0.06 -0.04 2.34 2.47 1zmzA19 GLU 52 HG3 -0.04 -0.06 0.10 -0.04 2.34 2.30 1zmzA19 LEU 53 H -0.22 0.60 -0.27 -0.55 8.37 7.93 1zmzA19 LEU 53 HA -0.23 0.03 0.37 -0.75 4.35 3.78 1zmzA19 LEU 53 HB2 -0.11 0.04 -0.29 -0.04 1.64 1.24 1zmzA19 LEU 53 HB3 -0.08 0.03 -0.18 -0.04 1.64 1.37 1zmzA19 LEU 53 HG 0.03 -0.00 -0.21 -0.04 1.64 1.42 1zmzA19 LEU 53 HD13 0.15 -0.00 -0.05 -0.04 0.93 0.98 1zmzA19 LEU 53 HD23 0.04 0.01 -0.13 -0.04 0.89 0.76 1zmzA19 LYS 54 H -0.13 0.48 -0.26 -0.55 8.42 7.96 1zmzA19 LYS 54 HA -0.05 0.05 0.56 -0.75 4.32 4.12 1zmzA19 LYS 54 HB2 -0.07 0.17 0.22 -0.04 1.87 2.15 1zmzA19 LYS 54 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.70 1zmzA19 LYS 54 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.38 1zmzA19 LYS 54 HG3 -0.04 -0.00 0.05 -0.04 1.46 1.42 1zmzA19 LYS 54 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.61 1zmzA19 LYS 54 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1zmzA19 LYS 54 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1zmzA19 LYS 54 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1zmzA19 VAL 55 H -0.17 0.47 -0.00 -0.55 8.24 7.98 1zmzA19 VAL 55 HA -0.05 0.05 0.60 -0.75 4.13 3.97 1zmzA19 VAL 55 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 1zmzA19 VAL 55 HG13 -0.03 0.01 0.05 -0.04 0.97 0.97 1zmzA19 VAL 55 HG23 -0.26 0.08 0.08 -0.04 0.95 0.80 1zmzA19 ALA 56 H -0.37 0.30 -0.42 -0.55 8.40 7.36 1zmzA19 ALA 56 HA 0.11 0.02 0.49 -0.75 4.34 4.21 1zmzA19 ALA 56 HB3 -0.20 0.05 0.07 -0.04 1.41 1.28 1zmzA19 MET 57 H -0.04 0.46 -0.14 -0.55 8.47 8.20 1zmzA19 MET 57 HA -0.02 -0.01 0.48 -0.75 4.52 4.22 1zmzA19 MET 57 HB2 -0.02 0.09 0.13 -0.04 2.15 2.31 1zmzA19 MET 57 HB3 -0.02 -0.04 0.06 -0.04 2.03 2.00 1zmzA19 MET 57 HG2 0.01 -0.04 -0.03 -0.04 2.63 2.53 1zmzA19 MET 57 HG3 0.06 0.12 0.02 -0.04 2.56 2.72 1zmzA19 MET 57 HE3 0.07 -0.02 -0.13 -0.04 2.10 1.98 1zmzA19 ARG 58 H -0.03 0.28 -0.38 -0.55 8.46 7.78 1zmzA19 ARG 58 HA -0.02 0.06 0.59 -0.75 4.34 4.21 1zmzA19 ARG 58 HB2 -0.00 0.13 0.19 -0.04 1.90 2.17 1zmzA19 ARG 58 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.73 1zmzA19 ARG 58 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1zmzA19 ARG 58 HG3 -0.02 0.15 0.02 -0.04 1.67 1.77 1zmzA19 ARG 58 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.18 1zmzA19 ARG 58 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1zmzA19 ALA 59 H 0.02 0.41 -0.01 -0.55 8.40 8.27 1zmzA19 ALA 59 HA -0.01 0.04 0.54 -0.75 4.34 4.15 1zmzA19 ALA 59 HB3 0.05 0.00 0.11 -0.04 1.41 1.53 1zmzA19 LEU 60 H -0.04 0.60 0.02 -0.55 8.37 8.41 1zmzA19 LEU 60 HA -0.34 0.01 0.46 -0.75 4.35 3.72 1zmzA19 LEU 60 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 1zmzA19 LEU 60 HB3 -0.08 0.06 0.02 -0.04 1.64 1.60 1zmzA19 LEU 60 HG -0.36 -0.03 -0.01 -0.04 1.64 1.21 1zmzA19 LEU 60 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1zmzA19 LEU 60 HD23 -0.20 0.01 -0.22 -0.04 0.89 0.43 1zmzA19 GLY 61 H -0.14 0.20 -0.49 -0.55 8.43 7.46 1zmzA19 GLY 61 HA2 -0.09 -0.11 0.27 -0.51 4.01 3.57 1zmzA19 GLY 61 HA3 -0.05 0.12 0.30 -0.51 4.01 3.87 1zmzA19 PHE 62 H -0.08 0.10 -0.32 -0.55 8.34 7.49 1zmzA19 PHE 62 HA 0.00 -0.08 0.27 -0.75 4.62 4.05 1zmzA19 PHE 62 HB2 -0.01 0.23 -0.05 -0.04 3.15 3.29 1zmzA19 PHE 62 HB3 -0.00 -0.10 -0.09 -0.04 3.06 2.82 1zmzA19 PHE 62 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.17 1zmzA19 PHE 62 HE2 -0.01 -0.09 -0.02 -0.04 7.38 7.22 1zmzA19 PHE 62 HZ -0.01 -0.14 -0.01 -0.04 7.32 7.12 1zmzA19 GLU 63 H 0.16 0.06 0.05 -0.55 8.60 8.32 1zmzA19 GLU 63 HA 0.06 0.13 0.65 -0.75 4.29 4.37 1zmzA19 GLU 63 HB2 0.04 -0.01 0.14 -0.04 2.09 2.22 1zmzA19 GLU 63 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 1zmzA19 GLU 63 HG2 0.04 -0.00 -0.04 -0.04 2.34 2.29 1zmzA19 GLU 63 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1zmzA19 PRO 64 HA 0.00 0.01 0.49 -0.51 4.44 4.43 1zmzA19 PRO 64 HB2 -0.07 0.04 0.17 -0.04 2.28 2.38 1zmzA19 PRO 64 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 1zmzA19 PRO 64 HG2 -0.04 0.01 0.09 -0.04 2.03 2.04 1zmzA19 PRO 64 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 1zmzA19 PRO 64 HD2 -0.02 0.10 0.13 -0.04 3.68 3.85 1zmzA19 PRO 64 HD3 0.01 0.05 0.16 -0.04 3.65 3.84 1zmzA19 LYS 65 H 0.03 0.25 0.29 -0.55 8.42 8.44 1zmzA19 LYS 65 HA 0.10 0.25 0.36 -0.75 4.32 4.28 1zmzA19 LYS 65 HB2 0.03 -0.12 0.19 -0.04 1.87 1.93 1zmzA19 LYS 65 HB3 0.04 -0.12 0.09 -0.04 1.79 1.76 1zmzA19 LYS 65 HG2 0.07 0.14 0.05 -0.04 1.46 1.68 1zmzA19 LYS 65 HG3 0.07 0.34 0.05 -0.04 1.46 1.87 1zmzA19 LYS 65 HD2 0.03 -0.10 0.09 -0.04 1.69 1.66 1zmzA19 LYS 65 HD3 0.03 -0.14 0.05 -0.04 1.68 1.57 1zmzA19 LYS 65 HE2 0.02 -0.13 0.02 -0.04 2.99 2.86 1zmzA19 LYS 65 HE3 0.04 0.09 -0.03 -0.04 2.99 3.04 1zmzA19 LYS 66 H 0.01 0.02 0.04 -0.55 8.42 7.93 1zmzA19 LYS 66 HA 0.00 0.01 0.32 -0.75 4.32 3.89 1zmzA19 LYS 66 HB2 0.00 0.24 -0.07 -0.04 1.87 2.00 1zmzA19 LYS 66 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.78 1zmzA19 LYS 66 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.21 1zmzA19 LYS 66 HG3 -0.02 0.12 -0.06 -0.04 1.46 1.45 1zmzA19 LYS 66 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1zmzA19 LYS 66 HD3 -0.01 -0.07 0.06 -0.04 1.68 1.62 1zmzA19 LYS 66 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1zmzA19 LYS 66 HE3 -0.02 0.07 0.00 -0.04 2.99 3.00 1zmzA19 GLU 67 H 0.00 0.21 0.08 -0.55 8.60 8.34 1zmzA19 GLU 67 HA 0.01 0.04 0.62 -0.75 4.29 4.20 1zmzA19 GLU 67 HB2 -0.00 0.04 0.21 -0.04 2.09 2.30 1zmzA19 GLU 67 HB3 0.00 0.02 0.15 -0.04 1.99 2.12 1zmzA19 GLU 67 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 1zmzA19 GLU 67 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 1zmzA19 GLU 68 H 0.01 0.41 -0.02 -0.55 8.60 8.45 1zmzA19 GLU 68 HA 0.00 0.10 0.69 -0.75 4.29 4.34 1zmzA19 GLU 68 HB2 0.00 -0.03 -0.05 -0.04 2.09 1.98 1zmzA19 GLU 68 HB3 0.00 0.14 -0.24 -0.04 1.99 1.85 1zmzA19 GLU 68 HG2 0.02 0.04 -0.17 -0.04 2.34 2.19 1zmzA19 GLU 68 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 1zmzA19 ILE 69 H 0.02 0.32 0.15 -0.55 8.25 8.19 1zmzA19 ILE 69 HA 0.00 0.08 0.34 -0.75 4.18 3.85 1zmzA19 ILE 69 HB 0.02 0.07 0.17 -0.04 1.89 2.11 1zmzA19 ILE 69 HG12 0.04 -0.00 0.03 -0.04 1.49 1.52 1zmzA19 ILE 69 HG13 0.03 0.25 0.11 -0.04 1.21 1.55 1zmzA19 ILE 69 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 1zmzA19 ILE 69 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1zmzA19 LYS 70 H 0.01 0.11 -0.01 -0.55 8.42 7.98 1zmzA19 LYS 70 HA 0.00 0.10 0.53 -0.75 4.32 4.20 1zmzA19 LYS 70 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1zmzA19 LYS 70 HB3 0.01 0.01 0.04 -0.04 1.79 1.80 1zmzA19 LYS 70 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1zmzA19 LYS 70 HG3 0.00 0.00 0.05 -0.04 1.46 1.48 1zmzA19 LYS 70 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1zmzA19 LYS 70 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 1zmzA19 LYS 70 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1zmzA19 LYS 70 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1zmzA19 LYS 71 H 0.01 0.01 -0.43 -0.55 8.42 7.45 1zmzA19 LYS 71 HA 0.00 0.07 0.46 -0.75 4.32 4.10 1zmzA19 LYS 71 HB2 0.00 0.08 -0.07 -0.04 1.87 1.84 1zmzA19 LYS 71 HB3 0.00 0.04 -0.07 -0.04 1.79 1.72 1zmzA19 LYS 71 HG2 0.00 0.01 -0.06 -0.04 1.46 1.38 1zmzA19 LYS 71 HG3 0.00 -0.11 -0.12 -0.04 1.46 1.20 1zmzA19 LYS 71 HD2 0.00 0.21 -0.15 -0.04 1.69 1.70 1zmzA19 LYS 71 HD3 0.00 0.02 -0.05 -0.04 1.68 1.60 1zmzA19 LYS 71 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1zmzA19 LYS 71 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.84 1zmzA19 MET 72 H 0.01 0.70 -0.06 -0.55 8.47 8.57 1zmzA19 MET 72 HA 0.01 -0.01 0.33 -0.75 4.52 4.09 1zmzA19 MET 72 HB2 0.01 0.12 0.12 -0.04 2.15 2.36 1zmzA19 MET 72 HB3 0.02 -0.06 -0.05 -0.04 2.03 1.90 1zmzA19 MET 72 HG2 -0.01 -0.03 -0.07 -0.04 2.63 2.47 1zmzA19 MET 72 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.45 1zmzA19 MET 72 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.97 1zmzA19 ILE 73 H 0.01 0.43 -0.19 -0.55 8.25 7.95 1zmzA19 ILE 73 HA 0.02 -0.01 0.59 -0.75 4.18 4.02 1zmzA19 ILE 73 HB 0.00 0.07 0.11 -0.04 1.89 2.04 1zmzA19 ILE 73 HG12 0.01 0.12 0.04 -0.04 1.49 1.61 1zmzA19 ILE 73 HG13 -0.00 -0.00 0.00 -0.04 1.21 1.16 1zmzA19 ILE 73 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1zmzA19 ILE 73 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1zmzA19 SER 74 H 0.01 0.44 -0.07 -0.55 8.46 8.29 1zmzA19 SER 74 HA 0.00 0.01 0.42 -0.75 4.49 4.17 1zmzA19 SER 74 HB2 0.00 0.06 0.13 -0.04 3.95 4.10 1zmzA19 SER 74 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 1zmzA19 GLU 75 H 0.01 0.60 -0.19 -0.55 8.60 8.47 1zmzA19 GLU 75 HA 0.01 0.05 0.49 -0.75 4.29 4.08 1zmzA19 GLU 75 HB2 0.01 0.02 0.00 -0.04 2.09 2.08 1zmzA19 GLU 75 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1zmzA19 GLU 75 HG2 0.01 -0.03 -0.16 -0.04 2.34 2.12 1zmzA19 GLU 75 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 1zmzA19 ILE 76 H 0.02 0.48 -0.04 -0.55 8.25 8.17 1zmzA19 ILE 76 HA 0.02 0.09 0.49 -0.75 4.18 4.02 1zmzA19 ILE 76 HB 0.04 0.00 0.01 -0.04 1.89 1.90 1zmzA19 ILE 76 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 1zmzA19 ILE 76 HG13 0.04 0.12 0.03 -0.04 1.21 1.36 1zmzA19 ILE 76 HG23 0.04 -0.04 0.06 -0.04 0.93 0.95 1zmzA19 ILE 76 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.85 1zmzA19 ASP 77 H 0.01 0.53 -0.26 -0.55 8.40 8.14 1zmzA19 ASP 77 HA 0.01 -0.19 0.34 -0.75 4.63 4.03 1zmzA19 ASP 77 HB2 0.00 0.16 0.13 -0.04 2.71 2.95 1zmzA19 ASP 77 HB3 0.00 -0.04 0.03 -0.04 2.70 2.66 1zmzA19 LYS 78 H 0.01 0.25 -0.03 -0.55 8.42 8.10 1zmzA19 LYS 78 HA 0.01 0.23 0.82 -0.75 4.32 4.62 1zmzA19 LYS 78 HB2 0.01 0.22 -0.33 -0.04 1.87 1.72 1zmzA19 LYS 78 HB3 0.01 -0.11 0.02 -0.04 1.79 1.67 1zmzA19 LYS 78 HG2 0.01 -0.07 -0.05 -0.04 1.46 1.30 1zmzA19 LYS 78 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.37 1zmzA19 LYS 78 HD2 0.01 0.11 0.00 -0.04 1.69 1.76 1zmzA19 LYS 78 HD3 0.01 -0.10 -0.00 -0.04 1.68 1.55 1zmzA19 LYS 78 HE2 0.00 -0.10 0.04 -0.04 2.99 2.89 1zmzA19 LYS 78 HE3 0.00 -0.09 0.07 -0.04 2.99 2.93 1zmzA19 GLU 79 H 0.01 0.09 0.16 -0.55 8.60 8.31 1zmzA19 GLU 79 HA 0.00 0.21 0.66 -0.75 4.29 4.41 1zmzA19 GLU 79 HB2 0.01 -0.02 0.15 -0.04 2.09 2.18 1zmzA19 GLU 79 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1zmzA19 GLU 79 HG2 0.01 0.01 0.03 -0.04 2.34 2.34 1zmzA19 GLU 79 HG3 0.01 0.05 -0.06 -0.04 2.34 2.30 1zmzA19 GLY 80 H 0.01 0.11 0.09 -0.55 8.43 8.09 1zmzA19 GLY 80 HA2 0.00 0.19 0.55 -0.51 4.01 4.24 1zmzA19 GLY 80 HA3 0.00 0.02 0.43 -0.51 4.01 3.95 1zmzA19 THR 81 H 0.00 0.14 -0.22 -0.55 8.28 7.66 1zmzA19 THR 81 HA 0.00 0.06 0.25 -0.75 4.39 3.94 1zmzA19 THR 81 HB -0.01 -0.08 0.15 -0.04 4.32 4.34 1zmzA19 THR 81 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.10 1zmzA19 GLY 82 H -0.00 0.13 0.11 -0.55 8.43 8.12 1zmzA19 GLY 82 HA2 0.01 0.32 0.30 -0.51 4.01 4.14 1zmzA19 GLY 82 HA3 0.01 0.04 0.20 -0.51 4.01 3.74 1zmzA19 LYS 83 H 0.02 0.40 0.26 -0.55 8.42 8.55 1zmzA19 LYS 83 HA 0.00 0.05 0.87 -0.75 4.32 4.48 1zmzA19 LYS 83 HB2 0.02 -0.03 -0.04 -0.04 1.87 1.77 1zmzA19 LYS 83 HB3 0.00 -0.01 0.00 -0.04 1.79 1.75 1zmzA19 LYS 83 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1zmzA19 LYS 83 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1zmzA19 LYS 83 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 1zmzA19 LYS 83 HD3 0.01 0.09 0.03 -0.04 1.68 1.77 1zmzA19 LYS 83 HE2 0.02 -0.03 0.26 -0.04 2.99 3.20 1zmzA19 LYS 83 HE3 0.02 -0.03 0.10 -0.04 2.99 3.04 1zmzA19 MET 84 H 0.04 0.46 0.20 -0.55 8.47 8.61 1zmzA19 MET 84 HA 0.12 0.14 0.89 -0.75 4.52 4.91 1zmzA19 MET 84 HB2 0.12 0.03 -0.10 -0.04 2.15 2.16 1zmzA19 MET 84 HB3 0.19 0.01 0.07 -0.04 2.03 2.26 1zmzA19 MET 84 HG2 0.32 0.03 -0.04 -0.04 2.63 2.91 1zmzA19 MET 84 HG3 0.17 0.00 0.02 -0.04 2.56 2.71 1zmzA19 MET 84 HE3 0.16 -0.01 -0.21 -0.04 2.10 2.00 1zmzA19 ASN 85 H 0.14 0.13 0.21 -0.55 8.53 8.46 1zmzA19 ASN 85 HA 0.33 0.41 1.02 -0.75 4.76 5.77 1zmzA19 ASN 85 HB2 0.09 0.12 0.20 -0.04 2.88 3.24 1zmzA19 ASN 85 HB3 0.10 0.06 0.02 -0.04 2.79 2.93 1zmzA19 ASN 85 HD21 0.06 0.02 0.10 -0.04 7.03 7.17 1zmzA19 ASN 85 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 1zmzA19 PHE 86 H -0.07 0.31 0.23 -0.55 8.34 8.26 1zmzA19 PHE 86 HA -0.76 0.10 0.48 -0.75 4.62 3.69 1zmzA19 PHE 86 HB2 -1.05 0.06 0.13 -0.04 3.15 2.25 1zmzA19 PHE 86 HB3 -0.32 0.04 0.10 -0.04 3.06 2.84 1zmzA19 PHE 86 HD2 -0.60 -0.00 -0.01 -0.04 7.28 6.62 1zmzA19 PHE 86 HE2 0.09 0.09 -0.11 -0.04 7.38 7.40 1zmzA19 PHE 86 HZ 0.05 0.00 -0.13 -0.04 7.32 7.20 1zmzA19 GLY 87 H -0.03 0.05 -0.16 -0.55 8.43 7.75 1zmzA19 GLY 87 HA2 -0.12 0.12 0.52 -0.51 4.01 4.02 1zmzA19 GLY 87 HA3 -0.04 0.09 0.28 -0.51 4.01 3.83 1zmzA19 ASP 88 H 0.01 0.03 -0.20 -0.55 8.40 7.70 1zmzA19 ASP 88 HA 0.01 0.10 0.47 -0.75 4.63 4.45 1zmzA19 ASP 88 HB2 0.12 0.05 0.11 -0.04 2.71 2.95 1zmzA19 ASP 88 HB3 0.06 0.08 0.06 -0.04 2.70 2.86 1zmzA19 PHE 89 H 0.14 0.43 -0.08 -0.55 8.34 8.28 1zmzA19 PHE 89 HA 0.00 0.03 0.31 -0.75 4.62 4.21 1zmzA19 PHE 89 HB2 0.10 0.09 0.06 -0.04 3.15 3.35 1zmzA19 PHE 89 HB3 -0.24 0.05 0.10 -0.04 3.06 2.93 1zmzA19 PHE 89 HD2 0.21 -0.00 -0.07 -0.04 7.28 7.37 1zmzA19 PHE 89 HE2 0.22 0.05 0.01 -0.04 7.38 7.62 1zmzA19 PHE 89 HZ 0.18 0.01 -0.08 -0.04 7.32 7.40 1zmzA19 LEU 90 H -0.26 0.50 -0.16 -0.55 8.37 7.90 1zmzA19 LEU 90 HA -0.23 0.02 0.50 -0.75 4.35 3.88 1zmzA19 LEU 90 HB2 -0.46 0.14 0.18 -0.04 1.64 1.46 1zmzA19 LEU 90 HB3 -0.24 -0.00 -0.01 -0.04 1.64 1.35 1zmzA19 LEU 90 HG -1.31 -0.01 0.00 -0.04 1.64 0.28 1zmzA19 LEU 90 HD13 -0.23 -0.00 -0.02 -0.04 0.93 0.63 1zmzA19 LEU 90 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.73 1zmzA19 THR 91 H -0.11 0.43 -0.07 -0.55 8.28 7.97 1zmzA19 THR 91 HA -0.06 0.02 0.44 -0.75 4.39 4.03 1zmzA19 THR 91 HB -0.04 -0.02 0.02 -0.04 4.32 4.25 1zmzA19 THR 91 HG23 -0.05 -0.00 0.06 -0.04 1.22 1.18 1zmzA19 VAL 92 H -0.05 0.55 -0.06 -0.55 8.24 8.13 1zmzA19 VAL 92 HA -0.03 0.05 0.48 -0.75 4.13 3.88 1zmzA19 VAL 92 HB -0.01 0.04 0.11 -0.04 2.12 2.22 1zmzA19 VAL 92 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.83 1zmzA19 VAL 92 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1zmzA19 MET 93 H -0.12 0.41 -0.10 -0.55 8.47 8.11 1zmzA19 MET 93 HA -0.06 0.03 0.46 -0.75 4.52 4.20 1zmzA19 MET 93 HB2 -0.18 0.17 0.16 -0.04 2.15 2.25 1zmzA19 MET 93 HB3 -0.08 -0.06 -0.01 -0.04 2.03 1.83 1zmzA19 MET 93 HG2 -0.35 -0.04 -0.00 -0.04 2.63 2.20 1zmzA19 MET 93 HG3 -0.15 0.00 -0.00 -0.04 2.56 2.37 1zmzA19 MET 93 HE3 -0.48 -0.01 -0.07 -0.04 2.10 1.50 1zmzA19 THR 94 H -0.07 0.46 -0.19 -0.55 8.28 7.93 1zmzA19 THR 94 HA -0.03 -0.04 0.44 -0.75 4.39 4.00 1zmzA19 THR 94 HB -0.05 0.06 0.10 -0.04 4.32 4.40 1zmzA19 THR 94 HG23 -0.03 -0.04 -0.20 -0.04 1.22 0.92 1zmzA19 GLN 95 H -0.04 0.54 -0.03 -0.55 8.47 8.39 1zmzA19 GLN 95 HA -0.02 -0.02 0.32 -0.75 4.36 3.88 1zmzA19 GLN 95 HB2 -0.03 -0.01 0.12 -0.04 2.15 2.19 1zmzA19 GLN 95 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 1zmzA19 GLN 95 HG2 -0.02 0.03 -0.11 -0.04 2.40 2.26 1zmzA19 GLN 95 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.32 1zmzA19 GLN 95 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 1zmzA19 GLN 95 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1zmzA19 LYS 96 H -0.03 0.42 -0.22 -0.55 8.42 8.04 1zmzA19 LYS 96 HA -0.01 0.07 0.66 -0.75 4.32 4.28 1zmzA19 LYS 96 HB2 -0.02 0.03 0.09 -0.04 1.87 1.93 1zmzA19 LYS 96 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.66 1zmzA19 LYS 96 HG2 -0.02 0.10 0.05 -0.04 1.46 1.55 1zmzA19 LYS 96 HG3 -0.01 -0.10 -0.01 -0.04 1.46 1.30 1zmzA19 LYS 96 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.57 1zmzA19 LYS 96 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 1zmzA19 LYS 96 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1zmzA19 LYS 96 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 1zmzA19 MET 97 H -0.02 0.34 -0.01 -0.55 8.47 8.23 1zmzA19 MET 97 HA -0.03 0.03 0.57 -0.75 4.52 4.33 1zmzA19 MET 97 HB2 -0.01 0.11 0.16 -0.04 2.15 2.37 1zmzA19 MET 97 HB3 -0.05 -0.07 -0.06 -0.04 2.03 1.81 1zmzA19 MET 97 HG2 0.02 -0.04 -0.02 -0.04 2.63 2.55 1zmzA19 MET 97 HG3 0.03 -0.08 0.00 -0.04 2.56 2.47 1zmzA19 MET 97 HE3 -0.05 0.02 -0.03 -0.04 2.10 2.00 1zmzA19 SER 98 H -0.02 0.12 0.01 -0.55 8.46 8.02 1zmzA19 SER 98 HA -0.03 0.02 0.18 -0.75 4.49 3.91 1zmzA19 SER 98 HB2 -0.02 0.00 -0.01 -0.04 3.95 3.89 1zmzA19 SER 98 HB3 -0.02 0.03 0.20 -0.04 3.93 4.10