============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 22 1.000 26.254 59.214 44.633 -99.200 -91.000 PHE 29 1.000 20.908 66.314 49.033 -99.200 -91.000 PHE 34 1.000 34.710 67.131 49.428 -99.200 -91.000 TYR 79 0.840 21.070 56.287 43.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zvvP1 MET 1 HA 0.00 0.16 0.43 -0.75 4.52 4.35 1zvvP1 MET 1 HB2 -0.01 -0.04 -0.11 -0.04 2.15 1.95 1zvvP1 MET 1 HB3 -0.01 -0.04 0.03 -0.04 2.03 1.97 1zvvP1 MET 1 HG2 -0.02 0.01 0.13 -0.04 2.63 2.71 1zvvP1 MET 1 HG3 -0.02 -0.11 0.09 -0.04 2.56 2.48 1zvvP1 MET 1 HE3 -0.06 -0.01 -0.04 -0.04 2.10 1.96 1zvvP1 VAL 2 H -0.01 0.14 0.10 -0.55 8.24 7.93 1zvvP1 VAL 2 HA -0.01 0.11 0.70 -0.75 4.13 4.17 1zvvP1 VAL 2 HB -0.02 -0.02 0.16 -0.04 2.12 2.20 1zvvP1 VAL 2 HG13 -0.01 0.04 0.04 -0.04 0.97 0.99 1zvvP1 VAL 2 HG23 -0.01 -0.03 0.01 -0.04 0.95 0.88 1zvvP1 GLN 3 H -0.01 0.46 0.05 -0.55 8.47 8.42 1zvvP1 GLN 3 HA 0.01 0.01 0.38 -0.75 4.36 4.01 1zvvP1 GLN 3 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 1zvvP1 GLN 3 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.99 1zvvP1 GLN 3 HG2 0.00 -0.06 0.26 -0.04 2.40 2.57 1zvvP1 GLN 3 HG3 -0.01 -0.02 0.14 -0.04 2.39 2.46 1zvvP1 GLN 3 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1zvvP1 GLN 3 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.59 1zvvP1 GLN 4 H 0.01 0.35 0.27 -0.55 8.47 8.55 1zvvP1 GLN 4 HA 0.00 0.01 0.32 -0.75 4.36 3.94 1zvvP1 GLN 4 HB2 0.01 0.38 0.10 -0.04 2.15 2.60 1zvvP1 GLN 4 HB3 0.02 -0.11 -0.16 -0.04 2.02 1.72 1zvvP1 GLN 4 HG2 0.01 0.05 -0.07 -0.04 2.40 2.35 1zvvP1 GLN 4 HG3 0.00 -0.02 0.13 -0.04 2.39 2.47 1zvvP1 GLN 4 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1zvvP1 GLN 4 HE22 0.01 0.08 -0.05 -0.04 7.69 7.69 1zvvP1 LYS 5 H 0.00 0.28 0.19 -0.55 8.42 8.35 1zvvP1 LYS 5 HA 0.01 0.17 0.99 -0.75 4.32 4.73 1zvvP1 LYS 5 HB2 0.00 -0.08 0.05 -0.04 1.87 1.80 1zvvP1 LYS 5 HB3 0.00 0.00 0.09 -0.04 1.79 1.84 1zvvP1 LYS 5 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1zvvP1 LYS 5 HG3 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1zvvP1 LYS 5 HD2 -0.00 -0.06 -0.06 -0.04 1.69 1.53 1zvvP1 LYS 5 HD3 -0.00 0.23 -0.02 -0.04 1.68 1.84 1zvvP1 LYS 5 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 1zvvP1 LYS 5 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1zvvP1 VAL 6 H 0.00 0.77 0.31 -0.55 8.24 8.77 1zvvP1 VAL 6 HA 0.00 0.12 0.70 -0.75 4.13 4.20 1zvvP1 VAL 6 HB 0.01 0.18 -0.04 -0.04 2.12 2.23 1zvvP1 VAL 6 HG13 0.01 -0.07 0.14 -0.04 0.97 1.00 1zvvP1 VAL 6 HG23 0.02 0.01 -0.44 -0.04 0.95 0.49 1zvvP1 GLU 7 H -0.00 0.07 0.16 -0.55 8.60 8.28 1zvvP1 GLU 7 HA -0.02 0.25 0.55 -0.75 4.29 4.31 1zvvP1 GLU 7 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 1zvvP1 GLU 7 HB3 -0.01 0.00 0.11 -0.04 1.99 2.05 1zvvP1 GLU 7 HG2 -0.02 0.09 0.08 -0.04 2.34 2.46 1zvvP1 GLU 7 HG3 -0.03 -0.53 0.13 -0.04 2.34 1.88 1zvvP1 VAL 8 H -0.03 0.14 0.03 -0.55 8.24 7.83 1zvvP1 VAL 8 HA -0.07 0.26 0.49 -0.75 4.13 4.05 1zvvP1 VAL 8 HB -0.07 0.08 -0.21 -0.04 2.12 1.88 1zvvP1 VAL 8 HG13 -0.05 0.03 0.01 -0.04 0.97 0.92 1zvvP1 VAL 8 HG23 -0.12 -0.03 0.02 -0.04 0.95 0.78 1zvvP1 ARG 9 H -0.04 0.12 -0.03 -0.55 8.46 7.97 1zvvP1 ARG 9 HA -0.03 -0.03 0.26 -0.75 4.34 3.79 1zvvP1 ARG 9 HB2 -0.02 -0.03 0.05 -0.04 1.90 1.85 1zvvP1 ARG 9 HB3 -0.03 0.12 -0.29 -0.04 1.80 1.56 1zvvP1 ARG 9 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 1zvvP1 ARG 9 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.62 1zvvP1 ARG 9 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 1zvvP1 ARG 9 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 1zvvP1 LEU 10 H -0.08 0.23 -0.64 -0.55 8.37 7.33 1zvvP1 LEU 10 HA -0.06 0.02 0.39 -0.75 4.35 3.94 1zvvP1 LEU 10 HB2 -0.11 0.03 -0.00 -0.04 1.64 1.53 1zvvP1 LEU 10 HB3 -0.08 -0.15 -0.03 -0.04 1.64 1.33 1zvvP1 LEU 10 HG -0.21 0.14 0.03 -0.04 1.64 1.56 1zvvP1 LEU 10 HD13 -0.28 -0.00 -0.12 -0.04 0.93 0.49 1zvvP1 LEU 10 HD23 -0.14 -0.00 0.04 -0.04 0.89 0.75 1zvvP1 LYS 11 H -0.03 0.16 0.25 -0.55 8.42 8.24 1zvvP1 LYS 11 HA -0.02 0.14 0.49 -0.75 4.32 4.17 1zvvP1 LYS 11 HB2 -0.01 -0.03 0.18 -0.04 1.87 1.97 1zvvP1 LYS 11 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 1zvvP1 LYS 11 HG2 -0.01 0.01 0.11 -0.04 1.46 1.53 1zvvP1 LYS 11 HG3 -0.01 0.07 0.11 -0.04 1.46 1.58 1zvvP1 LYS 11 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 1zvvP1 LYS 11 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1zvvP1 LYS 11 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 1zvvP1 LYS 11 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1zvvP1 THR 12 H -0.03 0.03 -0.44 -0.55 8.28 7.30 1zvvP1 THR 12 HA -0.02 0.14 0.71 -0.75 4.39 4.47 1zvvP1 THR 12 HB -0.01 -0.04 0.03 -0.04 4.32 4.26 1zvvP1 THR 12 HG23 -0.02 0.05 -0.03 -0.04 1.22 1.17 1zvvP1 GLY 13 H -0.04 0.50 -0.37 -0.55 8.43 7.97 1zvvP1 GLY 13 HA2 -0.06 0.16 0.08 -0.51 4.01 3.68 1zvvP1 GLY 13 HA3 -0.04 -0.02 0.19 -0.51 4.01 3.63 1zvvP1 LEU 14 H -0.08 0.16 -0.23 -0.55 8.37 7.67 1zvvP1 LEU 14 HA -0.08 0.14 0.70 -0.75 4.35 4.36 1zvvP1 LEU 14 HB2 -0.15 -0.05 0.07 -0.04 1.64 1.48 1zvvP1 LEU 14 HB3 -0.16 -0.01 0.19 -0.04 1.64 1.62 1zvvP1 LEU 14 HG -0.22 0.02 -0.14 -0.04 1.64 1.26 1zvvP1 LEU 14 HD13 -0.42 -0.00 -0.04 -0.04 0.93 0.43 1zvvP1 LEU 14 HD23 -0.31 -0.00 -0.09 -0.04 0.89 0.45 1zvvP1 GLN 15 H -0.03 0.53 -0.39 -0.55 8.47 8.03 1zvvP1 GLN 15 HA -0.01 0.15 0.69 -0.75 4.36 4.43 1zvvP1 GLN 15 HB2 -0.01 0.12 -0.00 -0.04 2.15 2.22 1zvvP1 GLN 15 HB3 -0.00 -0.20 0.20 -0.04 2.02 1.97 1zvvP1 GLN 15 HG2 -0.02 0.04 0.04 -0.04 2.40 2.42 1zvvP1 GLN 15 HG3 -0.02 0.20 -0.26 -0.04 2.39 2.27 1zvvP1 GLN 15 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 1zvvP1 GLN 15 HE22 -0.01 0.06 0.03 -0.04 7.69 7.72 1zvvP1 ALA 16 H 0.01 0.13 0.15 -0.55 8.40 8.14 1zvvP1 ALA 16 HA 0.01 0.05 0.38 -0.75 4.34 4.02 1zvvP1 ALA 16 HB3 0.01 0.04 0.08 -0.04 1.41 1.51 1zvvP1 ARG 17 H 0.03 0.14 0.21 -0.55 8.46 8.28 1zvvP1 ARG 17 HA 0.04 0.08 0.53 -0.75 4.34 4.23 1zvvP1 ARG 17 HB2 0.03 0.00 0.15 -0.04 1.90 2.04 1zvvP1 ARG 17 HB3 0.04 0.06 0.03 -0.04 1.80 1.90 1zvvP1 ARG 17 HG2 0.04 -0.05 0.09 -0.04 1.67 1.71 1zvvP1 ARG 17 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 1zvvP1 ARG 17 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1zvvP1 ARG 17 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1zvvP1 PRO 18 HA 0.21 0.05 0.46 -0.51 4.44 4.65 1zvvP1 PRO 18 HB2 0.03 0.19 0.02 -0.04 2.28 2.47 1zvvP1 PRO 18 HB3 0.08 0.03 0.03 -0.04 2.02 2.13 1zvvP1 PRO 18 HG2 0.02 0.06 0.06 -0.04 2.03 2.13 1zvvP1 PRO 18 HG3 0.07 0.00 0.04 -0.04 2.03 2.10 1zvvP1 PRO 18 HD2 0.03 0.44 0.16 -0.04 3.68 4.28 1zvvP1 PRO 18 HD3 0.04 -0.10 0.21 -0.04 3.65 3.76 1zvvP1 ALA 19 H 0.06 0.54 -0.40 -0.55 8.40 8.06 1zvvP1 ALA 19 HA 0.10 0.04 0.27 -0.75 4.34 3.99 1zvvP1 ALA 19 HB3 0.03 0.03 -0.38 -0.04 1.41 1.05 1zvvP1 ALA 20 H 0.08 0.29 -0.31 -0.55 8.40 7.92 1zvvP1 ALA 20 HA 0.07 0.03 0.33 -0.75 4.34 4.02 1zvvP1 ALA 20 HB3 0.05 0.04 0.08 -0.04 1.41 1.53 1zvvP1 LEU 21 H 0.11 0.78 -0.09 -0.55 8.37 8.63 1zvvP1 LEU 21 HA 0.03 -0.04 0.33 -0.75 4.35 3.91 1zvvP1 LEU 21 HB2 0.12 0.15 0.17 -0.04 1.64 2.03 1zvvP1 LEU 21 HB3 0.20 0.07 0.03 -0.04 1.64 1.90 1zvvP1 LEU 21 HG -0.03 -0.05 0.07 -0.04 1.64 1.58 1zvvP1 LEU 21 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 1zvvP1 LEU 21 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1zvvP1 PHE 22 H 0.34 0.77 -0.33 -0.55 8.34 8.58 1zvvP1 PHE 22 HA 0.15 -0.05 0.38 -0.75 4.62 4.34 1zvvP1 PHE 22 HB2 0.30 0.03 0.08 -0.04 3.15 3.52 1zvvP1 PHE 22 HB3 0.12 0.19 0.23 -0.04 3.06 3.56 1zvvP1 PHE 22 HD2 0.27 0.05 -0.11 -0.04 7.28 7.45 1zvvP1 PHE 22 HE2 0.10 0.00 -0.05 -0.04 7.38 7.39 1zvvP1 PHE 22 HZ 0.06 -0.05 -0.09 -0.04 7.32 7.20 1zvvP1 VAL 23 H 0.27 0.60 0.03 -0.55 8.24 8.59 1zvvP1 VAL 23 HA 0.08 0.16 0.45 -0.75 4.13 4.07 1zvvP1 VAL 23 HB 0.07 0.08 0.07 -0.04 2.12 2.30 1zvvP1 VAL 23 HG13 0.04 0.01 -0.12 -0.04 0.97 0.85 1zvvP1 VAL 23 HG23 0.17 0.07 0.09 -0.04 0.95 1.24 1zvvP1 GLN 24 H 0.00 0.41 -0.50 -0.55 8.47 7.84 1zvvP1 GLN 24 HA -0.04 0.02 0.49 -0.75 4.36 4.07 1zvvP1 GLN 24 HB2 -0.02 0.05 0.06 -0.04 2.15 2.20 1zvvP1 GLN 24 HB3 -0.06 0.07 0.13 -0.04 2.02 2.12 1zvvP1 GLN 24 HG2 -0.06 -0.02 -0.07 -0.04 2.40 2.21 1zvvP1 GLN 24 HG3 -0.04 -0.02 0.01 -0.04 2.39 2.30 1zvvP1 GLN 24 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1zvvP1 GLN 24 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.60 1zvvP1 GLU 25 H -0.15 0.73 0.12 -0.55 8.60 8.76 1zvvP1 GLU 25 HA -0.17 -0.05 0.32 -0.75 4.29 3.63 1zvvP1 GLU 25 HB2 -0.34 0.19 0.21 -0.04 2.09 2.11 1zvvP1 GLU 25 HB3 -0.22 -0.09 -0.05 -0.04 1.99 1.58 1zvvP1 GLU 25 HG2 -0.29 0.06 0.04 -0.04 2.34 2.11 1zvvP1 GLU 25 HG3 -0.51 -0.04 -0.03 -0.04 2.34 1.72 1zvvP1 ALA 26 H -0.21 0.47 -0.49 -0.55 8.40 7.62 1zvvP1 ALA 26 HA 0.12 -0.03 0.44 -0.75 4.34 4.11 1zvvP1 ALA 26 HB3 -0.16 0.02 -0.04 -0.04 1.41 1.19 1zvvP1 ASN 27 H -0.07 0.56 -0.09 -0.55 8.53 8.38 1zvvP1 ASN 27 HA -0.02 0.07 0.48 -0.75 4.76 4.53 1zvvP1 ASN 27 HB2 -0.06 0.16 0.18 -0.04 2.88 3.12 1zvvP1 ASN 27 HB3 -0.05 -0.08 0.15 -0.04 2.79 2.77 1zvvP1 ASN 27 HD21 -0.02 -0.05 0.04 -0.04 7.03 6.96 1zvvP1 ASN 27 HD22 -0.03 0.30 0.23 -0.04 7.74 8.19 1zvvP1 ARG 28 H -0.22 0.30 -0.75 -0.55 8.46 7.23 1zvvP1 ARG 28 HA -0.22 0.07 0.50 -0.75 4.34 3.93 1zvvP1 ARG 28 HB2 -0.84 0.07 0.01 -0.04 1.90 1.10 1zvvP1 ARG 28 HB3 -0.42 -0.11 0.11 -0.04 1.80 1.34 1zvvP1 ARG 28 HG2 -0.19 -0.04 -0.11 -0.04 1.67 1.29 1zvvP1 ARG 28 HG3 -0.24 0.21 -0.02 -0.04 1.67 1.57 1zvvP1 ARG 28 HD2 -0.24 0.01 0.02 -0.04 3.22 2.96 1zvvP1 ARG 28 HD3 -0.21 -0.07 -0.00 -0.04 3.22 2.89 1zvvP1 PHE 29 H -0.04 0.42 -0.38 -0.55 8.34 7.79 1zvvP1 PHE 29 HA -0.03 0.05 0.90 -0.75 4.62 4.79 1zvvP1 PHE 29 HB2 -0.04 0.28 0.07 -0.04 3.15 3.42 1zvvP1 PHE 29 HB3 -0.02 -0.24 -0.02 -0.04 3.06 2.74 1zvvP1 PHE 29 HD2 -0.05 0.04 0.05 -0.04 7.28 7.28 1zvvP1 PHE 29 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.18 1zvvP1 PHE 29 HZ -0.05 -0.00 -0.10 -0.04 7.32 7.13 1zvvP1 THR 30 H 0.13 0.01 0.12 -0.55 8.28 8.00 1zvvP1 THR 30 HA 0.04 0.22 0.50 -0.75 4.39 4.39 1zvvP1 THR 30 HB 0.03 0.08 0.08 -0.04 4.32 4.47 1zvvP1 THR 30 HG23 0.06 -0.03 0.05 -0.04 1.22 1.27 1zvvP1 SER 31 H 0.12 -0.09 -0.21 -0.55 8.46 7.73 1zvvP1 SER 31 HA 0.05 0.11 0.26 -0.75 4.49 4.15 1zvvP1 SER 31 HB2 0.01 0.10 -0.22 -0.04 3.95 3.80 1zvvP1 SER 31 HB3 0.03 -0.06 -0.37 -0.04 3.93 3.48 1zvvP1 ASP 32 H 0.08 0.20 0.13 -0.55 8.40 8.26 1zvvP1 ASP 32 HA 0.01 0.11 0.43 -0.75 4.63 4.43 1zvvP1 ASP 32 HB2 0.24 -0.05 0.10 -0.04 2.71 2.96 1zvvP1 ASP 32 HB3 0.12 0.01 -0.02 -0.04 2.70 2.78 1zvvP1 ILE 33 H -0.08 0.15 0.19 -0.55 8.25 7.97 1zvvP1 ILE 33 HA 0.13 0.56 1.20 -0.75 4.18 5.32 1zvvP1 ILE 33 HB 0.01 -0.10 0.03 -0.04 1.89 1.80 1zvvP1 ILE 33 HG12 -0.01 -0.03 -0.27 -0.04 1.49 1.14 1zvvP1 ILE 33 HG13 0.03 0.23 -0.17 -0.04 1.21 1.26 1zvvP1 ILE 33 HG23 0.07 0.01 -0.10 -0.04 0.93 0.86 1zvvP1 ILE 33 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1zvvP1 PHE 34 H 0.30 0.54 0.29 -0.55 8.34 8.91 1zvvP1 PHE 34 HA 0.05 0.07 0.94 -0.75 4.62 4.93 1zvvP1 PHE 34 HB2 0.02 -0.04 -0.04 -0.04 3.15 3.05 1zvvP1 PHE 34 HB3 0.02 0.09 -0.21 -0.04 3.06 2.93 1zvvP1 PHE 34 HD2 0.02 0.05 -0.39 -0.04 7.28 6.91 1zvvP1 PHE 34 HE2 0.01 -0.00 -0.16 -0.04 7.38 7.20 1zvvP1 PHE 34 HZ 0.01 0.00 -0.09 -0.04 7.32 7.21 1zvvP1 LEU 35 H 0.11 0.42 0.27 -0.55 8.37 8.62 1zvvP1 LEU 35 HA 0.10 0.25 1.00 -0.75 4.35 4.94 1zvvP1 LEU 35 HB2 0.13 -0.04 0.05 -0.04 1.64 1.74 1zvvP1 LEU 35 HB3 0.05 -0.03 0.09 -0.04 1.64 1.70 1zvvP1 LEU 35 HG -0.02 0.07 0.05 -0.04 1.64 1.70 1zvvP1 LEU 35 HD13 -0.31 -0.00 -0.04 -0.04 0.93 0.53 1zvvP1 LEU 35 HD23 -0.04 -0.00 -0.27 -0.04 0.89 0.54 1zvvP1 GLU 36 H 0.04 0.82 0.42 -0.55 8.60 9.33 1zvvP1 GLU 36 HA 0.04 0.09 0.93 -0.75 4.29 4.59 1zvvP1 GLU 36 HB2 0.06 -0.02 -0.31 -0.04 2.09 1.78 1zvvP1 GLU 36 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 1zvvP1 GLU 36 HG2 0.02 -0.08 -0.37 -0.04 2.34 1.86 1zvvP1 GLU 36 HG3 0.03 0.25 0.04 -0.04 2.34 2.61 1zvvP1 LYS 37 H 0.01 0.41 -0.05 -0.55 8.42 8.24 1zvvP1 LYS 37 HA -0.01 0.17 0.88 -0.75 4.32 4.60 1zvvP1 LYS 37 HB2 -0.02 -0.06 -0.13 -0.04 1.87 1.63 1zvvP1 LYS 37 HB3 -0.00 0.01 0.12 -0.04 1.79 1.87 1zvvP1 LYS 37 HG2 -0.01 0.05 -0.09 -0.04 1.46 1.37 1zvvP1 LYS 37 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 1zvvP1 LYS 37 HD2 -0.02 -0.06 -0.16 -0.04 1.69 1.41 1zvvP1 LYS 37 HD3 -0.01 0.06 -0.05 -0.04 1.68 1.64 1zvvP1 LYS 37 HE2 -0.01 0.12 -0.06 -0.04 2.99 2.99 1zvvP1 LYS 37 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1zvvP1 ASP 38 H -0.00 0.16 0.02 -0.55 8.40 8.03 1zvvP1 ASP 38 HA 0.00 -0.06 0.36 -0.75 4.63 4.18 1zvvP1 ASP 38 HB2 -0.00 0.02 -0.03 -0.04 2.71 2.65 1zvvP1 ASP 38 HB3 -0.00 0.01 0.10 -0.04 2.70 2.77 1zvvP1 GLY 39 H 0.00 0.09 0.04 -0.55 8.43 8.01 1zvvP1 GLY 39 HA2 0.00 -0.05 0.40 -0.51 4.01 3.85 1zvvP1 GLY 39 HA3 0.00 0.15 0.83 -0.51 4.01 4.49 1zvvP1 LYS 40 H 0.01 0.42 0.01 -0.55 8.42 8.31 1zvvP1 LYS 40 HA 0.02 0.09 0.55 -0.75 4.32 4.22 1zvvP1 LYS 40 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1zvvP1 LYS 40 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 1zvvP1 LYS 40 HG2 0.03 -0.09 -0.07 -0.04 1.46 1.29 1zvvP1 LYS 40 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 1zvvP1 LYS 40 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.59 1zvvP1 LYS 40 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1zvvP1 LYS 40 HE2 0.01 0.06 -0.03 -0.04 2.99 2.99 1zvvP1 LYS 40 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 1zvvP1 LYS 41 H 0.05 0.20 -0.03 -0.55 8.42 8.08 1zvvP1 LYS 41 HA 0.07 0.11 0.58 -0.75 4.32 4.33 1zvvP1 LYS 41 HB2 0.04 0.11 -0.10 -0.04 1.87 1.88 1zvvP1 LYS 41 HB3 0.05 -0.02 -0.16 -0.04 1.79 1.62 1zvvP1 LYS 41 HG2 0.17 0.10 -0.28 -0.04 1.46 1.41 1zvvP1 LYS 41 HG3 0.03 -0.02 -0.19 -0.04 1.46 1.24 1zvvP1 LYS 41 HD2 0.37 -0.01 -0.55 -0.04 1.69 1.46 1zvvP1 LYS 41 HD3 0.02 -0.04 -0.21 -0.04 1.68 1.41 1zvvP1 LYS 41 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.81 1zvvP1 LYS 41 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1zvvP1 VAL 42 H 0.08 0.36 0.19 -0.55 8.24 8.33 1zvvP1 VAL 42 HA 0.12 0.25 1.03 -0.75 4.13 4.77 1zvvP1 VAL 42 HB 0.02 0.00 -0.19 -0.04 2.12 1.92 1zvvP1 VAL 42 HG13 0.01 -0.05 0.11 -0.04 0.97 1.00 1zvvP1 VAL 42 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 1zvvP1 ASN 43 H -0.06 0.13 0.14 -0.55 8.53 8.20 1zvvP1 ASN 43 HA -0.50 0.14 0.50 -0.75 4.76 4.14 1zvvP1 ASN 43 HB2 -0.16 0.03 0.18 -0.04 2.88 2.89 1zvvP1 ASN 43 HB3 -0.08 -0.04 0.18 -0.04 2.79 2.81 1zvvP1 ASN 43 HD21 -0.09 0.08 0.04 -0.04 7.03 7.01 1zvvP1 ASN 43 HD22 -0.09 -0.01 0.04 -0.04 7.74 7.64 1zvvP1 ALA 44 H -0.17 0.61 0.46 -0.55 8.40 8.76 1zvvP1 ALA 44 HA 0.11 0.02 0.34 -0.75 4.34 4.06 1zvvP1 ALA 44 HB3 0.17 -0.02 -0.13 -0.04 1.41 1.38 1zvvP1 LYS 45 H -0.08 0.02 -0.54 -0.55 8.42 7.26 1zvvP1 LYS 45 HA 0.00 0.30 0.70 -0.75 4.32 4.57 1zvvP1 LYS 45 HB2 -0.05 -0.05 0.06 -0.04 1.87 1.79 1zvvP1 LYS 45 HB3 -0.02 0.08 0.03 -0.04 1.79 1.83 1zvvP1 LYS 45 HG2 -0.00 0.06 -0.30 -0.04 1.46 1.17 1zvvP1 LYS 45 HG3 -0.05 -0.13 -0.05 -0.04 1.46 1.19 1zvvP1 LYS 45 HD2 0.00 -0.00 0.02 -0.04 1.69 1.68 1zvvP1 LYS 45 HD3 -0.03 -0.07 0.00 -0.04 1.68 1.53 1zvvP1 LYS 45 HE2 -0.01 -0.09 -0.03 -0.04 2.99 2.82 1zvvP1 LYS 45 HE3 0.05 0.37 -0.07 -0.04 2.99 3.30 1zvvP1 ILE 47 HA 0.04 -0.00 0.21 -0.75 4.18 3.67 1zvvP1 ILE 47 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 1zvvP1 ILE 47 HG12 0.02 0.01 -0.01 -0.04 1.49 1.47 1zvvP1 ILE 47 HG13 0.04 -0.01 0.01 -0.04 1.21 1.21 1zvvP1 ILE 47 HG23 0.02 0.01 -0.23 -0.04 0.93 0.68 1zvvP1 ILE 47 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1zvvP1 MET 48 H 0.01 0.18 0.08 -0.55 8.47 8.19 1zvvP1 MET 48 HA 0.01 0.07 0.30 -0.75 4.52 4.15 1zvvP1 MET 48 HB2 0.01 -0.08 0.14 -0.04 2.15 2.18 1zvvP1 MET 48 HB3 0.01 0.04 -0.01 -0.04 2.03 2.02 1zvvP1 MET 48 HG2 0.01 -0.00 0.06 -0.04 2.63 2.66 1zvvP1 MET 48 HG3 0.01 0.02 0.08 -0.04 2.56 2.63 1zvvP1 MET 48 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1zvvP1 GLY 49 H 0.01 0.12 -0.12 -0.55 8.43 7.89 1zvvP1 GLY 49 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1zvvP1 GLY 49 HA3 0.01 0.02 0.25 -0.51 4.01 3.78 1zvvP1 LEU 50 H 0.02 0.19 -0.18 -0.55 8.37 7.86 1zvvP1 LEU 50 HA 0.01 -0.02 0.26 -0.75 4.35 3.84 1zvvP1 LEU 50 HB2 0.08 0.06 0.07 -0.04 1.64 1.81 1zvvP1 LEU 50 HB3 0.06 0.04 0.05 -0.04 1.64 1.75 1zvvP1 LEU 50 HG 0.15 0.06 0.00 -0.04 1.64 1.81 1zvvP1 LEU 50 HD13 -0.02 -0.01 -0.32 -0.04 0.93 0.54 1zvvP1 LEU 50 HD23 -0.08 -0.03 0.02 -0.04 0.89 0.76 1zvvP1 MET 51 H 0.02 0.64 -0.18 -0.55 8.47 8.40 1zvvP1 MET 51 HA 0.00 0.02 0.46 -0.75 4.52 4.24 1zvvP1 MET 51 HB2 0.01 0.15 0.05 -0.04 2.15 2.32 1zvvP1 MET 51 HB3 0.01 -0.08 0.03 -0.04 2.03 1.95 1zvvP1 MET 51 HG2 0.02 -0.05 -0.03 -0.04 2.63 2.52 1zvvP1 MET 51 HG3 0.03 0.11 0.01 -0.04 2.56 2.66 1zvvP1 MET 51 HE3 0.03 -0.04 -0.07 -0.04 2.10 1.98 1zvvP1 SER 52 H 0.01 0.56 -0.23 -0.55 8.46 8.26 1zvvP1 SER 52 HA 0.00 -0.00 0.42 -0.75 4.49 4.16 1zvvP1 SER 52 HB2 0.01 0.11 0.11 -0.04 3.95 4.14 1zvvP1 SER 52 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 1zvvP1 LEU 53 H -0.00 0.38 -0.14 -0.55 8.37 8.06 1zvvP1 LEU 53 HA -0.00 -0.01 0.40 -0.75 4.35 3.99 1zvvP1 LEU 53 HB2 -0.00 0.03 0.08 -0.04 1.64 1.70 1zvvP1 LEU 53 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 1zvvP1 LEU 53 HG -0.01 -0.01 -0.09 -0.04 1.64 1.49 1zvvP1 LEU 53 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1zvvP1 LEU 53 HD23 0.00 -0.06 -0.15 -0.04 0.89 0.64 1zvvP1 ALA 54 H -0.02 0.23 -0.24 -0.55 8.40 7.82 1zvvP1 ALA 54 HA -0.02 0.05 0.32 -0.75 4.34 3.93 1zvvP1 ALA 54 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 1zvvP1 ILE 55 H -0.05 0.08 -0.02 -0.55 8.25 7.71 1zvvP1 ILE 55 HA -0.04 0.07 0.33 -0.75 4.18 3.78 1zvvP1 ILE 55 HB -0.09 -0.04 0.05 -0.04 1.89 1.78 1zvvP1 ILE 55 HG12 -0.09 -0.01 -0.06 -0.04 1.49 1.29 1zvvP1 ILE 55 HG13 -0.05 0.02 -0.09 -0.04 1.21 1.06 1zvvP1 ILE 55 HG23 -0.07 0.00 -0.07 -0.04 0.93 0.76 1zvvP1 ILE 55 HD13 -0.05 0.00 -0.13 -0.04 0.88 0.66 1zvvP1 SER 56 H -0.04 0.12 0.17 -0.55 8.46 8.18 1zvvP1 SER 56 HA -0.03 0.19 0.82 -0.75 4.49 4.72 1zvvP1 SER 56 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.85 1zvvP1 SER 56 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.93 1zvvP1 THR 57 H -0.03 0.17 0.06 -0.55 8.28 7.93 1zvvP1 THR 57 HA -0.04 0.18 0.46 -0.75 4.39 4.24 1zvvP1 THR 57 HB -0.03 -0.01 0.08 -0.04 4.32 4.32 1zvvP1 THR 57 HG23 -0.02 -0.01 0.09 -0.04 1.22 1.24 1zvvP1 GLY 58 H -0.04 0.26 0.01 -0.55 8.43 8.11 1zvvP1 GLY 58 HA2 -0.02 -0.06 0.29 -0.51 4.01 3.70 1zvvP1 GLY 58 HA3 -0.02 0.18 0.76 -0.51 4.01 4.42 1zvvP1 THR 59 H -0.03 0.40 -0.27 -0.55 8.28 7.82 1zvvP1 THR 59 HA -0.02 0.01 0.28 -0.75 4.39 3.91 1zvvP1 THR 59 HB -0.04 0.05 0.10 -0.04 4.32 4.39 1zvvP1 THR 59 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.94 1zvvP1 GLU 60 H -0.02 0.11 0.13 -0.55 8.60 8.27 1zvvP1 GLU 60 HA -0.02 0.21 0.79 -0.75 4.29 4.52 1zvvP1 GLU 60 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 1zvvP1 GLU 60 HB3 -0.01 -0.06 0.26 -0.04 1.99 2.14 1zvvP1 GLU 60 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1zvvP1 GLU 60 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.31 1zvvP1 ILE 61 H -0.02 0.46 0.17 -0.55 8.25 8.30 1zvvP1 ILE 61 HA -0.02 0.24 1.02 -0.75 4.18 4.67 1zvvP1 ILE 61 HB -0.03 -0.05 0.06 -0.04 1.89 1.83 1zvvP1 ILE 61 HG12 -0.08 -0.07 -0.14 -0.04 1.49 1.15 1zvvP1 ILE 61 HG13 -0.04 0.06 -0.16 -0.04 1.21 1.02 1zvvP1 ILE 61 HG23 -0.05 -0.03 -0.16 -0.04 0.93 0.65 1zvvP1 ILE 61 HD13 -0.02 0.13 -0.26 -0.04 0.88 0.69 1zvvP1 THR 62 H 0.00 0.49 0.45 -0.55 8.28 8.67 1zvvP1 THR 62 HA 0.01 0.08 1.07 -0.75 4.39 4.80 1zvvP1 THR 62 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 1zvvP1 THR 62 HG23 0.01 0.10 0.17 -0.04 1.22 1.45 1zvvP1 LEU 63 H 0.03 0.39 0.21 -0.55 8.37 8.46 1zvvP1 LEU 63 HA 0.09 0.22 1.02 -0.75 4.35 4.94 1zvvP1 LEU 63 HB2 0.05 0.02 -0.07 -0.04 1.64 1.60 1zvvP1 LEU 63 HB3 0.09 -0.02 0.03 -0.04 1.64 1.70 1zvvP1 LEU 63 HG 0.05 -0.06 -0.24 -0.04 1.64 1.35 1zvvP1 LEU 63 HD13 0.08 0.00 -0.13 -0.04 0.93 0.84 1zvvP1 LEU 63 HD23 0.15 0.01 -0.16 -0.04 0.89 0.85 1zvvP1 ILE 64 H 0.12 0.25 0.27 -0.55 8.25 8.34 1zvvP1 ILE 64 HA 0.04 0.10 0.65 -0.75 4.18 4.22 1zvvP1 ILE 64 HB 0.22 -0.08 0.04 -0.04 1.89 2.03 1zvvP1 ILE 64 HG12 -0.06 -0.04 -0.12 -0.04 1.49 1.24 1zvvP1 ILE 64 HG13 0.00 0.02 0.08 -0.04 1.21 1.28 1zvvP1 ILE 64 HG23 -0.02 -0.00 -0.25 -0.04 0.93 0.61 1zvvP1 ILE 64 HD13 0.05 -0.02 -0.67 -0.04 0.88 0.19 1zvvP1 ALA 65 H 0.03 0.23 -0.11 -0.55 8.40 8.00 1zvvP1 ALA 65 HA 0.08 0.46 0.82 -0.75 4.34 4.95 1zvvP1 ALA 65 HB3 -0.03 -0.00 -0.07 -0.04 1.41 1.26 1zvvP1 GLN 66 H 0.07 0.37 0.02 -0.55 8.47 8.39 1zvvP1 GLN 66 HA 0.02 0.14 0.84 -0.75 4.36 4.60 1zvvP1 GLN 66 HB2 0.02 0.05 0.08 -0.04 2.15 2.26 1zvvP1 GLN 66 HB3 0.02 0.05 -0.14 -0.04 2.02 1.90 1zvvP1 GLN 66 HG2 0.11 0.02 0.09 -0.04 2.40 2.58 1zvvP1 GLN 66 HG3 0.06 -0.05 0.26 -0.04 2.39 2.62 1zvvP1 GLN 66 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 1zvvP1 GLN 66 HE22 0.04 -0.03 0.04 -0.04 7.69 7.70 1zvvP1 GLY 67 H 0.02 0.32 0.12 -0.55 8.43 8.34 1zvvP1 GLY 67 HA2 0.03 0.18 0.42 -0.51 4.01 4.13 1zvvP1 GLY 67 HA3 0.04 -0.00 0.28 -0.51 4.01 3.81 1zvvP1 GLU 68 H 0.03 0.21 0.09 -0.55 8.60 8.39 1zvvP1 GLU 68 HA 0.02 0.12 0.38 -0.75 4.29 4.05 1zvvP1 GLU 68 HB2 0.03 0.06 0.19 -0.04 2.09 2.32 1zvvP1 GLU 68 HB3 0.04 -0.15 0.19 -0.04 1.99 2.03 1zvvP1 GLU 68 HG2 0.02 0.02 0.02 -0.04 2.34 2.35 1zvvP1 GLU 68 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1zvvP1 ASP 69 H 0.06 0.07 -0.08 -0.55 8.40 7.89 1zvvP1 ASP 69 HA 0.03 0.16 0.61 -0.75 4.63 4.68 1zvvP1 ASP 69 HB2 0.14 -0.03 0.23 -0.04 2.71 3.01 1zvvP1 ASP 69 HB3 0.09 0.09 0.12 -0.04 2.70 2.96 1zvvP1 GLU 70 H 0.00 0.86 -0.44 -0.55 8.60 8.48 1zvvP1 GLU 70 HA -0.08 0.02 0.23 -0.75 4.29 3.70 1zvvP1 GLU 70 HB2 -0.02 0.09 -0.21 -0.04 2.09 1.91 1zvvP1 GLU 70 HB3 -0.00 -0.39 -0.01 -0.04 1.99 1.55 1zvvP1 GLU 70 HG2 -0.00 0.26 0.16 -0.04 2.34 2.71 1zvvP1 GLU 70 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.22 1zvvP1 GLN 71 H -0.03 0.13 -0.23 -0.55 8.47 7.80 1zvvP1 GLN 71 HA -0.05 0.17 0.48 -0.75 4.36 4.21 1zvvP1 GLN 71 HB2 -0.01 0.06 0.10 -0.04 2.15 2.25 1zvvP1 GLN 71 HB3 -0.01 -0.07 0.12 -0.04 2.02 2.02 1zvvP1 GLN 71 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.35 1zvvP1 GLN 71 HG3 -0.01 -0.00 -0.31 -0.04 2.39 2.02 1zvvP1 GLN 71 HE21 -0.01 0.05 0.01 -0.04 6.97 6.98 1zvvP1 GLN 71 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1zvvP1 GLU 72 H -0.02 0.06 -0.07 -0.55 8.60 8.02 1zvvP1 GLU 72 HA 0.00 0.05 0.33 -0.75 4.29 3.92 1zvvP1 GLU 72 HB2 0.06 -0.05 0.15 -0.04 2.09 2.22 1zvvP1 GLU 72 HB3 0.13 0.04 0.13 -0.04 1.99 2.25 1zvvP1 GLU 72 HG2 0.28 0.04 -0.09 -0.04 2.34 2.53 1zvvP1 GLU 72 HG3 0.09 -0.00 0.04 -0.04 2.34 2.42 1zvvP1 ALA 73 H -0.39 0.47 -0.20 -0.55 8.40 7.74 1zvvP1 ALA 73 HA -2.53 0.02 0.28 -0.75 4.34 1.35 1zvvP1 ALA 73 HB3 -0.75 0.04 0.00 -0.04 1.41 0.67 1zvvP1 LEU 74 H -0.23 0.46 -0.18 -0.55 8.37 7.88 1zvvP1 LEU 74 HA -0.08 -0.08 0.29 -0.75 4.35 3.72 1zvvP1 LEU 74 HB2 -0.06 0.05 0.13 -0.04 1.64 1.71 1zvvP1 LEU 74 HB3 -0.06 0.08 0.22 -0.04 1.64 1.83 1zvvP1 LEU 74 HG -0.01 -0.06 -0.25 -0.04 1.64 1.27 1zvvP1 LEU 74 HD13 0.01 -0.05 -0.08 -0.04 0.93 0.76 1zvvP1 LEU 74 HD23 -0.01 0.13 0.03 -0.04 0.89 1.00 1zvvP1 GLU 75 H -0.08 0.73 -0.10 -0.55 8.60 8.60 1zvvP1 GLU 75 HA 0.00 -0.04 0.35 -0.75 4.29 3.85 1zvvP1 GLU 75 HB2 -0.00 0.11 0.16 -0.04 2.09 2.31 1zvvP1 GLU 75 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 1zvvP1 GLU 75 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.26 1zvvP1 GLU 75 HG3 -0.02 0.14 -0.16 -0.04 2.34 2.26 1zvvP1 LYS 76 H -0.03 0.66 -0.11 -0.55 8.42 8.38 1zvvP1 LYS 76 HA 0.07 0.01 0.41 -0.75 4.32 4.05 1zvvP1 LYS 76 HB2 0.17 0.03 0.07 -0.04 1.87 2.10 1zvvP1 LYS 76 HB3 0.14 -0.05 0.15 -0.04 1.79 1.99 1zvvP1 LYS 76 HG2 0.09 -0.04 -0.02 -0.04 1.46 1.45 1zvvP1 LYS 76 HG3 0.14 0.01 -0.04 -0.04 1.46 1.53 1zvvP1 LYS 76 HD2 0.02 0.01 -0.22 -0.04 1.69 1.46 1zvvP1 LYS 76 HD3 0.09 -0.04 -0.15 -0.04 1.68 1.53 1zvvP1 LYS 76 HE2 -0.05 -0.00 -0.10 -0.04 2.99 2.80 1zvvP1 LYS 76 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.89 1zvvP1 LEU 77 H -0.01 0.49 0.08 -0.55 8.37 8.38 1zvvP1 LEU 77 HA 0.15 -0.02 0.26 -0.75 4.35 3.99 1zvvP1 LEU 77 HB2 0.03 0.03 0.03 -0.04 1.64 1.69 1zvvP1 LEU 77 HB3 0.23 -0.05 -0.07 -0.04 1.64 1.71 1zvvP1 LEU 77 HG -0.11 0.12 0.04 -0.04 1.64 1.65 1zvvP1 LEU 77 HD13 -0.08 -0.02 -0.19 -0.04 0.93 0.59 1zvvP1 LEU 77 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.38 1zvvP1 ALA 78 H 0.06 0.62 -0.26 -0.55 8.40 8.28 1zvvP1 ALA 78 HA 0.10 -0.06 0.33 -0.75 4.34 3.95 1zvvP1 ALA 78 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 1zvvP1 ALA 79 H 0.08 0.60 -0.02 -0.55 8.40 8.51 1zvvP1 ALA 79 HA 0.06 -0.11 0.36 -0.75 4.34 3.90 1zvvP1 ALA 79 HB3 0.07 0.00 0.13 -0.04 1.41 1.58 1zvvP1 TYR 80 H 0.24 0.52 -0.37 -0.55 8.29 8.12 1zvvP1 TYR 80 HA 0.06 0.12 0.44 -0.75 4.56 4.42 1zvvP1 TYR 80 HB2 0.07 -0.05 -0.07 -0.04 3.06 2.97 1zvvP1 TYR 80 HB3 0.14 0.14 0.04 -0.04 2.98 3.26 1zvvP1 TYR 80 HD2 0.24 0.03 -0.06 -0.04 7.15 7.31 1zvvP1 TYR 80 HE2 0.21 -0.01 -0.06 -0.04 6.85 6.94 1zvvP1 VAL 81 H 0.17 0.68 0.05 -0.55 8.24 8.59 1zvvP1 VAL 81 HA -0.19 0.00 0.41 -0.75 4.13 3.59 1zvvP1 VAL 81 HB 0.04 0.10 0.08 -0.04 2.12 2.30 1zvvP1 VAL 81 HG13 -0.10 -0.05 0.03 -0.04 0.97 0.80 1zvvP1 VAL 81 HG23 0.17 0.09 -0.03 -0.04 0.95 1.14 1zvvP1 GLN 82 H 0.02 0.73 -0.16 -0.55 8.47 8.52 1zvvP1 GLN 82 HA -0.02 -0.14 0.23 -0.75 4.36 3.68 1zvvP1 GLN 82 HB2 0.02 0.34 0.08 -0.04 2.15 2.55 1zvvP1 GLN 82 HB3 0.02 -0.05 0.00 -0.04 2.02 1.94 1zvvP1 GLN 82 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 1zvvP1 GLN 82 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 1zvvP1 GLN 82 HE21 -0.00 -0.00 0.04 -0.04 6.97 6.97 1zvvP1 GLN 82 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1zvvP1 GLU 83 H -0.08 0.34 -1.21 -0.55 8.60 7.11 1zvvP1 GLU 83 HA -0.07 0.06 0.19 -0.75 4.29 3.73 1zvvP1 GLU 83 HB2 -0.05 -0.20 -0.65 -0.04 2.09 1.15 1zvvP1 GLU 83 HB3 -0.02 0.12 -0.06 -0.04 1.99 1.99 1zvvP1 GLU 83 HG2 -0.05 -0.02 0.03 -0.04 2.34 2.26 1zvvP1 GLU 83 HG3 -0.04 -0.00 -0.25 -0.04 2.34 2.01 1zvvP1 GLU 84 H 0.01 -0.02 -1.12 -0.55 8.60 6.92 1zvvP1 GLU 84 HA 0.02 0.14 0.53 -0.75 4.29 4.22 1zvvP1 GLU 84 HB2 0.02 0.00 -0.01 -0.04 2.09 2.06 1zvvP1 GLU 84 HB3 0.02 -0.04 0.03 -0.04 1.99 1.97 1zvvP1 GLU 84 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1zvvP1 GLU 84 HG3 0.01 0.08 -0.06 -0.04 2.34 2.33