============================================================================= 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. HIS 18 0.900 5.922 178.489-183.841 -99.200 -91.000 HIS 37 0.900 -22.678 178.416-187.407 -99.200 -91.000 HIS 40 0.900 -27.382 174.684-188.052 -99.200 -91.000 HIS 41 0.900 -28.968 178.887-191.356 -99.200 -91.000 TYR 47 0.840 -33.791 175.865-193.452 -99.200 -91.000 TYR 48 0.840 -26.178 170.606-194.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vhn01 ALA 1 HA -0.00 -0.05 0.13 -0.75 4.34 3.67 2vhn01 ALA 1 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 2vhn01 VAL 2 H -0.00 0.30 0.15 -0.55 8.24 8.13 2vhn01 VAL 2 HA -0.00 0.05 0.61 -0.75 4.13 4.04 2vhn01 VAL 2 HB -0.00 0.04 -0.09 -0.04 2.12 2.02 2vhn01 VAL 2 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.87 2vhn01 VAL 2 HG23 -0.00 0.05 0.02 -0.04 0.95 0.98 2vhn01 GLN 3 H -0.00 0.08 0.12 -0.55 8.47 8.12 2vhn01 GLN 3 HA -0.00 0.12 0.59 -0.75 4.36 4.31 2vhn01 GLN 3 HB2 -0.00 -0.16 0.22 -0.04 2.15 2.17 2vhn01 GLN 3 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 2vhn01 GLN 3 HG2 -0.00 0.05 -0.24 -0.04 2.40 2.16 2vhn01 GLN 3 HG3 -0.00 0.11 0.10 -0.04 2.39 2.55 2vhn01 GLN 3 HE21 -0.00 0.00 0.03 -0.04 6.97 6.95 2vhn01 GLN 3 HE22 -0.00 0.01 0.05 -0.04 7.69 7.70 2vhn01 GLN 4 H -0.00 -0.08 0.23 -0.55 8.47 8.06 2vhn01 GLN 4 HA -0.00 0.23 0.89 -0.75 4.36 4.72 2vhn01 GLN 4 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.10 2vhn01 GLN 4 HB3 -0.00 -0.01 -0.01 -0.04 2.02 1.96 2vhn01 GLN 4 HG2 -0.00 0.02 0.04 -0.04 2.40 2.42 2vhn01 GLN 4 HG3 -0.00 0.11 -0.26 -0.04 2.39 2.19 2vhn01 GLN 4 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.90 2vhn01 GLN 4 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 2vhn01 ASN 5 H -0.00 -0.06 0.17 -0.55 8.53 8.09 2vhn01 ASN 5 HA -0.00 0.26 0.84 -0.75 4.76 5.10 2vhn01 ASN 5 HB2 -0.00 -0.01 -0.01 -0.04 2.88 2.82 2vhn01 ASN 5 HB3 -0.00 -0.02 0.16 -0.04 2.79 2.89 2vhn01 ASN 5 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 2vhn01 ASN 5 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 2vhn01 LYS 6 H -0.00 0.15 0.09 -0.55 8.42 8.11 2vhn01 LYS 6 HA -0.00 0.32 1.00 -0.75 4.32 4.89 2vhn01 LYS 6 HB2 -0.00 0.03 -0.05 -0.04 1.87 1.81 2vhn01 LYS 6 HB3 -0.00 -0.05 0.12 -0.04 1.79 1.81 2vhn01 LYS 6 HG2 -0.00 0.00 -0.07 -0.04 1.46 1.35 2vhn01 LYS 6 HG3 -0.00 -0.06 -0.26 -0.04 1.46 1.09 2vhn01 LYS 6 HD2 -0.00 0.01 -0.09 -0.04 1.69 1.56 2vhn01 LYS 6 HD3 -0.00 0.11 -0.02 -0.04 1.68 1.73 2vhn01 LYS 6 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.82 2vhn01 LYS 6 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2vhn01 PRO 7 HA -0.01 -0.02 0.40 -0.51 4.44 4.30 2vhn01 PRO 7 HB2 -0.01 0.03 0.16 -0.04 2.28 2.42 2vhn01 PRO 7 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 2vhn01 PRO 7 HG2 -0.01 0.06 0.08 -0.04 2.03 2.13 2vhn01 PRO 7 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2vhn01 PRO 7 HD2 -0.00 0.12 0.26 -0.04 3.68 4.02 2vhn01 PRO 7 HD3 -0.00 0.29 0.05 -0.04 3.65 3.94 2vhn01 THR 8 H -0.00 0.13 0.36 -0.55 8.28 8.22 2vhn01 THR 8 HA -0.00 0.10 0.24 -0.75 4.39 3.96 2vhn01 THR 8 HB -0.00 0.12 0.20 -0.04 4.32 4.60 2vhn01 THR 8 HG23 -0.00 -0.00 0.11 -0.04 1.22 1.28 2vhn01 ARG 9 H -0.00 0.19 0.18 -0.55 8.46 8.27 2vhn01 ARG 9 HA -0.00 0.13 0.50 -0.75 4.34 4.21 2vhn01 ARG 9 HB2 -0.00 -0.06 0.17 -0.04 1.90 1.97 2vhn01 ARG 9 HB3 -0.00 0.06 -0.03 -0.04 1.80 1.79 2vhn01 ARG 9 HG2 -0.00 0.05 0.07 -0.04 1.67 1.74 2vhn01 ARG 9 HG3 -0.00 0.01 0.11 -0.04 1.67 1.74 2vhn01 ARG 9 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2vhn01 ARG 9 HD3 -0.00 0.04 0.03 -0.04 3.22 3.25 2vhn01 SER 10 H -0.00 0.07 -0.21 -0.55 8.46 7.77 2vhn01 SER 10 HA -0.00 0.08 0.29 -0.75 4.49 4.11 2vhn01 SER 10 HB2 -0.00 0.07 0.01 -0.04 3.95 3.99 2vhn01 SER 10 HB3 -0.00 0.00 0.08 -0.04 3.93 3.98 2vhn01 LYS 11 H -0.00 0.27 -0.42 -0.55 8.42 7.71 2vhn01 LYS 11 HA -0.01 0.07 0.58 -0.75 4.32 4.20 2vhn01 LYS 11 HB2 -0.01 -0.07 -0.01 -0.04 1.87 1.74 2vhn01 LYS 11 HB3 -0.01 0.13 -0.13 -0.04 1.79 1.73 2vhn01 LYS 11 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.34 2vhn01 LYS 11 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2vhn01 LYS 11 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 2vhn01 LYS 11 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.57 2vhn01 LYS 11 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2vhn01 LYS 11 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 2vhn01 ARG 12 H -0.01 0.34 -0.20 -0.55 8.46 8.04 2vhn01 ARG 12 HA -0.01 0.02 0.33 -0.75 4.34 3.93 2vhn01 ARG 12 HB2 -0.00 -0.10 0.38 -0.04 1.90 2.13 2vhn01 ARG 12 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 2vhn01 ARG 12 HG2 -0.01 0.02 0.08 -0.04 1.67 1.73 2vhn01 ARG 12 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.62 2vhn01 ARG 12 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2vhn01 ARG 12 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2vhn01 GLY 13 H -0.01 0.28 -0.49 -0.55 8.43 7.67 2vhn01 GLY 13 HA2 -0.01 0.11 0.67 -0.51 4.01 4.27 2vhn01 GLY 13 HA3 -0.00 0.07 0.21 -0.51 4.01 3.78 2vhn01 MET 14 H -0.01 0.32 -0.12 -0.55 8.47 8.11 2vhn01 MET 14 HA -0.01 0.09 0.57 -0.75 4.52 4.41 2vhn01 MET 14 HB2 -0.01 -0.01 0.20 -0.04 2.15 2.29 2vhn01 MET 14 HB3 -0.02 -0.00 0.12 -0.04 2.03 2.08 2vhn01 MET 14 HG2 0.00 -0.00 0.07 -0.04 2.63 2.65 2vhn01 MET 14 HG3 0.00 0.02 0.02 -0.04 2.56 2.56 2vhn01 MET 14 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2vhn01 ARG 15 H -0.04 0.22 -0.31 -0.55 8.46 7.79 2vhn01 ARG 15 HA -0.12 0.14 0.73 -0.75 4.34 4.34 2vhn01 ARG 15 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.87 2vhn01 ARG 15 HB3 -0.04 0.05 0.09 -0.04 1.80 1.86 2vhn01 ARG 15 HG2 -0.06 -0.02 0.04 -0.04 1.67 1.58 2vhn01 ARG 15 HG3 -0.04 -0.02 -0.02 -0.04 1.67 1.56 2vhn01 ARG 15 HD2 -0.05 0.06 -0.59 -0.04 3.22 2.59 2vhn01 ARG 15 HD3 -0.10 -0.02 -0.05 -0.04 3.22 3.01 2vhn01 ARG 16 H -0.03 -0.00 -0.09 -0.55 8.46 7.79 2vhn01 ARG 16 HA -0.02 0.00 0.07 -0.75 4.34 3.64 2vhn01 ARG 16 HB2 -0.01 0.08 0.23 -0.04 1.90 2.16 2vhn01 ARG 16 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 2vhn01 ARG 16 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 2vhn01 ARG 16 HG3 0.01 -0.04 -0.02 -0.04 1.67 1.58 2vhn01 ARG 16 HD2 0.01 0.08 0.01 -0.04 3.22 3.28 2vhn01 ARG 16 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2vhn01 SER 17 H -0.02 0.59 -0.43 -0.55 8.46 8.06 2vhn01 SER 17 HA 0.07 -0.08 0.32 -0.75 4.49 4.05 2vhn01 SER 17 HB2 0.02 -0.02 0.02 -0.04 3.95 3.94 2vhn01 SER 17 HB3 -0.14 0.03 -0.06 -0.04 3.93 3.72 2vhn01 HIS 18 H -0.08 0.22 -0.17 -0.55 8.41 7.84 2vhn01 HIS 18 HA -0.00 0.01 0.64 -0.75 4.63 4.53 2vhn01 HIS 18 HB2 -0.00 -0.00 0.11 -0.04 3.26 3.33 2vhn01 HIS 18 HB3 -0.00 -0.02 0.06 -0.04 3.20 3.20 2vhn01 HIS 18 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 2vhn01 HIS 18 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 2vhn01 ASP 19 H 0.07 0.18 0.22 -0.55 8.40 8.32 2vhn01 ASP 19 HA 0.04 -0.00 0.04 -0.75 4.63 3.96 2vhn01 ASP 19 HB2 0.03 0.33 0.20 -0.04 2.71 3.22 2vhn01 ASP 19 HB3 0.02 -0.22 0.26 -0.04 2.70 2.73 2vhn01 ALA 20 H 0.01 0.12 0.15 -0.55 8.40 8.14 2vhn01 ALA 20 HA 0.01 -0.01 0.39 -0.75 4.34 3.97 2vhn01 ALA 20 HB3 0.01 0.07 0.06 -0.04 1.41 1.51 2vhn01 LEU 21 H 0.00 0.22 0.24 -0.55 8.37 8.28 2vhn01 LEU 21 HA 0.00 0.21 1.01 -0.75 4.35 4.81 2vhn01 LEU 21 HB2 0.00 0.05 -0.00 -0.04 1.64 1.65 2vhn01 LEU 21 HB3 0.00 -0.29 0.15 -0.04 1.64 1.46 2vhn01 LEU 21 HG 0.00 0.16 -0.19 -0.04 1.64 1.56 2vhn01 LEU 21 HD13 0.00 -0.11 -0.20 -0.04 0.93 0.58 2vhn01 LEU 21 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2vhn01 THR 22 H 0.00 0.08 0.02 -0.55 8.28 7.83 2vhn01 THR 22 HA -0.00 0.22 0.86 -0.75 4.39 4.71 2vhn01 THR 22 HB -0.00 -0.12 0.12 -0.04 4.32 4.27 2vhn01 THR 22 HG23 -0.00 -0.00 -0.01 -0.04 1.22 1.16 2vhn01 ALA 23 H -0.00 0.08 0.12 -0.55 8.40 8.05 2vhn01 ALA 23 HA 0.00 -0.04 0.34 -0.75 4.34 3.89 2vhn01 ALA 23 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 2vhn01 VAL 24 H 0.01 0.08 0.04 -0.55 8.24 7.82 2vhn01 VAL 24 HA 0.00 0.22 0.37 -0.75 4.13 3.97 2vhn01 VAL 24 HB 0.01 -0.06 0.09 -0.04 2.12 2.12 2vhn01 VAL 24 HG13 0.00 0.02 0.08 -0.04 0.97 1.03 2vhn01 VAL 24 HG23 0.00 -0.01 0.04 -0.04 0.95 0.95 2vhn01 THR 25 H 0.01 0.30 -0.76 -0.55 8.28 7.28 2vhn01 THR 25 HA 0.01 -0.02 0.20 -0.75 4.39 3.82 2vhn01 THR 25 HB 0.01 0.00 0.10 -0.04 4.32 4.39 2vhn01 THR 25 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 2vhn01 SER 26 H 0.02 -0.11 -0.36 -0.55 8.46 7.46 2vhn01 SER 26 HA 0.01 0.25 0.58 -0.75 4.49 4.58 2vhn01 SER 26 HB2 0.02 -0.17 -0.02 -0.04 3.95 3.73 2vhn01 SER 26 HB3 0.02 -0.27 0.20 -0.04 3.93 3.84 2vhn01 LEU 27 H 0.02 -0.02 0.10 -0.55 8.37 7.93 2vhn01 LEU 27 HA 0.03 0.02 -0.08 -0.75 4.35 3.57 2vhn01 LEU 27 HB2 0.03 -0.07 0.15 -0.04 1.64 1.71 2vhn01 LEU 27 HB3 0.05 0.08 -0.06 -0.04 1.64 1.67 2vhn01 LEU 27 HG 0.03 0.01 0.03 -0.04 1.64 1.68 2vhn01 LEU 27 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2vhn01 LEU 27 HD23 0.02 -0.02 0.08 -0.04 0.89 0.92 2vhn01 SER 28 H 0.04 0.06 -0.04 -0.55 8.46 7.98 2vhn01 SER 28 HA 0.04 0.04 0.51 -0.75 4.49 4.33 2vhn01 SER 28 HB2 0.02 -0.14 -0.17 -0.04 3.95 3.61 2vhn01 SER 28 HB3 0.01 -0.24 -0.48 -0.04 3.93 3.18 2vhn01 VAL 29 H 0.05 0.13 -0.02 -0.55 8.24 7.85 2vhn01 VAL 29 HA 0.01 -0.14 0.24 -0.75 4.13 3.48 2vhn01 VAL 29 HB 0.01 0.44 -0.60 -0.04 2.12 1.93 2vhn01 VAL 29 HG13 -0.00 -0.08 -0.10 -0.04 0.97 0.74 2vhn01 VAL 29 HG23 0.01 0.00 -0.44 -0.04 0.95 0.49 2vhn01 ASP 30 H -0.02 -0.55 0.30 -0.55 8.40 7.58 2vhn01 ASP 30 HA -0.02 0.09 0.15 -0.75 4.63 4.10 2vhn01 ASP 30 HB2 -0.07 -0.03 0.22 -0.04 2.71 2.79 2vhn01 ASP 30 HB3 -0.04 0.16 0.43 -0.04 2.70 3.22 2vhn01 LYS 31 H -0.03 -0.64 0.37 -0.55 8.42 7.57 2vhn01 LYS 31 HA -0.01 0.13 0.42 -0.75 4.32 4.11 2vhn01 LYS 31 HB2 0.06 0.02 -0.05 -0.04 1.87 1.86 2vhn01 LYS 31 HB3 0.08 -0.04 0.08 -0.04 1.79 1.87 2vhn01 LYS 31 HG2 0.00 -0.03 0.22 -0.04 1.46 1.61 2vhn01 LYS 31 HG3 -0.02 0.28 -0.15 -0.04 1.46 1.53 2vhn01 LYS 31 HD2 0.11 0.08 -0.04 -0.04 1.69 1.79 2vhn01 LYS 31 HD3 0.01 -0.09 0.01 -0.04 1.68 1.57 2vhn01 LYS 31 HE2 -0.09 -0.12 -0.01 -0.04 2.99 2.72 2vhn01 LYS 31 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 2vhn01 THR 32 H -0.04 -0.28 0.28 -0.55 8.28 7.69 2vhn01 THR 32 HA -0.04 0.25 0.84 -0.75 4.39 4.69 2vhn01 THR 32 HB 0.00 0.13 0.22 -0.04 4.32 4.64 2vhn01 THR 32 HG23 0.04 0.00 0.14 -0.04 1.22 1.36 2vhn01 SER 33 H 0.00 0.11 0.17 -0.55 8.46 8.20 2vhn01 SER 33 HA -0.00 0.19 0.44 -0.75 4.49 4.36 2vhn01 SER 33 HB2 0.00 -0.06 0.11 -0.04 3.95 3.96 2vhn01 SER 33 HB3 -0.00 0.08 0.01 -0.04 3.93 3.98 2vhn01 GLY 34 H 0.00 -0.26 -0.02 -0.55 8.43 7.61 2vhn01 GLY 34 HA2 0.01 0.15 0.16 -0.51 4.01 3.81 2vhn01 GLY 34 HA3 0.00 0.12 0.38 -0.51 4.01 4.01 2vhn01 GLU 35 H 0.01 -0.20 0.01 -0.55 8.60 7.87 2vhn01 GLU 35 HA -0.03 0.27 0.56 -0.75 4.29 4.33 2vhn01 GLU 35 HB2 -0.02 -0.18 0.28 -0.04 2.09 2.13 2vhn01 GLU 35 HB3 -0.15 0.06 0.10 -0.04 1.99 1.96 2vhn01 GLU 35 HG2 0.00 -0.24 0.08 -0.04 2.34 2.14 2vhn01 GLU 35 HG3 -0.02 0.06 0.07 -0.04 2.34 2.41 2vhn01 LYS 36 H -0.10 -0.11 0.11 -0.55 8.42 7.76 2vhn01 LYS 36 HA -0.10 -0.19 0.42 -0.75 4.32 3.70 2vhn01 LYS 36 HB2 0.05 -0.22 0.05 -0.04 1.87 1.71 2vhn01 LYS 36 HB3 0.03 0.06 0.03 -0.04 1.79 1.88 2vhn01 LYS 36 HG2 0.09 0.85 -0.29 -0.04 1.46 2.07 2vhn01 LYS 36 HG3 0.14 -0.03 -0.21 -0.04 1.46 1.32 2vhn01 LYS 36 HD2 0.10 -0.51 -0.06 -0.04 1.69 1.17 2vhn01 LYS 36 HD3 0.09 0.04 -0.26 -0.04 1.68 1.51 2vhn01 LYS 36 HE2 0.15 0.11 -0.32 -0.04 2.99 2.89 2vhn01 LYS 36 HE3 0.50 -0.03 -0.26 -0.04 2.99 3.16 2vhn01 HIS 37 H -0.23 0.15 -0.12 -0.55 8.41 7.66 2vhn01 HIS 37 HA 0.01 0.08 0.49 -0.75 4.63 4.46 2vhn01 HIS 37 HB2 0.08 -0.14 0.16 -0.04 3.26 3.32 2vhn01 HIS 37 HB3 0.02 -0.16 0.23 -0.04 3.20 3.26 2vhn01 HIS 37 HD2 -0.01 0.09 -0.02 -0.04 6.97 6.99 2vhn01 HIS 37 HE1 -0.07 -0.12 0.09 -0.04 7.75 7.61 2vhn01 LEU 38 H 0.11 0.03 0.15 -0.55 8.37 8.12 2vhn01 LEU 38 HA 0.06 0.25 0.46 -0.75 4.35 4.36 2vhn01 LEU 38 HB2 0.03 -0.06 0.14 -0.04 1.64 1.71 2vhn01 LEU 38 HB3 0.02 0.00 0.00 -0.04 1.64 1.62 2vhn01 LEU 38 HG 0.02 0.03 0.10 -0.04 1.64 1.74 2vhn01 LEU 38 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2vhn01 LEU 38 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2vhn01 ARG 39 H 0.11 -0.17 -0.17 -0.55 8.46 7.67 2vhn01 ARG 39 HA -0.04 0.27 0.80 -0.75 4.34 4.62 2vhn01 ARG 39 HB2 0.02 -0.08 -0.04 -0.04 1.90 1.76 2vhn01 ARG 39 HB3 0.01 -0.02 -0.11 -0.04 1.80 1.64 2vhn01 ARG 39 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.55 2vhn01 ARG 39 HG3 -0.09 0.01 0.07 -0.04 1.67 1.63 2vhn01 ARG 39 HD2 -0.00 -0.16 -0.46 -0.04 3.22 2.56 2vhn01 ARG 39 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.07 2vhn01 HIS 40 H 0.24 -0.07 0.06 -0.55 8.41 8.09 2vhn01 HIS 40 HA 0.11 0.23 0.98 -0.75 4.63 5.20 2vhn01 HIS 40 HB2 0.10 -0.01 0.03 -0.04 3.26 3.36 2vhn01 HIS 40 HB3 0.22 0.03 0.07 -0.04 3.20 3.48 2vhn01 HIS 40 HD2 0.11 0.06 -0.01 -0.04 6.97 7.09 2vhn01 HIS 40 HE1 0.20 0.01 -0.62 -0.04 7.75 7.30 2vhn01 HIS 41 H -1.24 0.03 -0.17 -0.55 8.41 6.48 2vhn01 HIS 41 HA -0.11 0.11 0.65 -0.75 4.63 4.52 2vhn01 HIS 41 HB2 -0.27 0.93 0.10 -0.04 3.26 3.98 2vhn01 HIS 41 HB3 -0.37 -0.12 -0.22 -0.04 3.20 2.45 2vhn01 HIS 41 HD2 0.03 -0.01 -0.45 -0.04 6.97 6.49 2vhn01 HIS 41 HE1 -0.15 -0.04 0.17 -0.04 7.75 7.68 2vhn01 ILE 42 H -2.83 0.15 0.08 -0.55 8.25 5.10 2vhn01 ILE 42 HA -0.77 0.15 0.84 -0.75 4.18 3.65 2vhn01 ILE 42 HB -0.54 -0.01 0.05 -0.04 1.89 1.34 2vhn01 ILE 42 HG12 -0.14 0.04 -0.05 -0.04 1.49 1.30 2vhn01 ILE 42 HG13 -0.15 0.08 -0.25 -0.04 1.21 0.84 2vhn01 ILE 42 HG23 -0.62 -0.01 0.08 -0.04 0.93 0.35 2vhn01 ILE 42 HD13 -0.07 0.01 -0.00 -0.04 0.88 0.77 2vhn01 THR 43 H -0.03 0.17 0.02 -0.55 8.28 7.88 2vhn01 THR 43 HA -0.12 -0.03 -0.09 -0.75 4.39 3.40 2vhn01 THR 43 HB -0.17 0.04 -0.04 -0.04 4.32 4.10 2vhn01 THR 43 HG23 -0.32 0.01 -0.01 -0.04 1.22 0.86 2vhn01 ALA 44 H 0.04 0.14 0.04 -0.55 8.40 8.07 2vhn01 ALA 44 HA 0.05 0.04 0.36 -0.75 4.34 4.04 2vhn01 ALA 44 HB3 0.02 0.08 0.17 -0.04 1.41 1.63 2vhn01 ASP 45 H 0.10 0.24 -0.60 -0.55 8.40 7.60 2vhn01 ASP 45 HA 0.06 0.27 0.71 -0.75 4.63 4.92 2vhn01 ASP 45 HB2 0.04 0.05 -0.08 -0.04 2.71 2.68 2vhn01 ASP 45 HB3 0.13 -0.10 0.20 -0.04 2.70 2.89 2vhn01 GLY 46 H 0.13 0.26 -0.22 -0.55 8.43 8.05 2vhn01 GLY 46 HA2 -0.53 -0.06 0.30 -0.51 4.01 3.20 2vhn01 GLY 46 HA3 -1.18 0.01 0.74 -0.51 4.01 3.07 2vhn01 TYR 47 H -0.75 0.22 0.13 -0.55 8.29 7.35 2vhn01 TYR 47 HA 0.04 0.01 0.47 -0.75 4.56 4.32 2vhn01 TYR 47 HB2 -0.07 0.45 -0.29 -0.04 3.06 3.11 2vhn01 TYR 47 HB3 -0.02 0.07 -0.37 -0.04 2.98 2.63 2vhn01 TYR 47 HD2 -0.13 0.26 -0.51 -0.04 7.15 6.74 2vhn01 TYR 47 HE2 -0.12 0.02 -0.12 -0.04 6.85 6.59 2vhn01 TYR 48 H 0.09 0.16 0.05 -0.55 8.29 8.04 2vhn01 TYR 48 HA -0.20 -0.07 0.34 -0.75 4.56 3.87 2vhn01 TYR 48 HB2 -0.10 -0.01 0.14 -0.04 3.06 3.06 2vhn01 TYR 48 HB3 -0.02 -0.01 0.20 -0.04 2.98 3.11 2vhn01 TYR 48 HD2 -0.02 -0.08 -0.09 -0.04 7.15 6.92 2vhn01 TYR 48 HE2 0.00 0.00 -0.11 -0.04 6.85 6.70 2vhn01 ARG 49 H -0.26 0.04 0.05 -0.55 8.46 7.74 2vhn01 ARG 49 HA -0.61 0.16 0.71 -0.75 4.34 3.85 2vhn01 ARG 49 HB2 -0.67 -0.02 0.10 -0.04 1.90 1.27 2vhn01 ARG 49 HB3 -0.17 -0.25 0.20 -0.04 1.80 1.54 2vhn01 ARG 49 HG2 -0.24 0.05 -0.02 -0.04 1.67 1.42 2vhn01 ARG 49 HG3 -0.35 0.03 -0.02 -0.04 1.67 1.29 2vhn01 ARG 49 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.07 2vhn01 ARG 49 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 2vhn01 GLY 50 H -0.10 0.02 0.10 -0.55 8.43 7.90 2vhn01 GLY 50 HA2 -0.19 0.13 0.60 -0.51 4.01 4.04 2vhn01 GLY 50 HA3 -0.11 0.00 0.31 -0.51 4.01 3.70 2vhn01 ARG 51 H -0.30 0.06 0.01 -0.55 8.46 7.69 2vhn01 ARG 51 HA -1.09 0.11 -0.10 -0.75 4.34 2.50 2vhn01 ARG 51 HB2 -0.39 -0.01 0.06 -0.04 1.90 1.52 2vhn01 ARG 51 HB3 -0.21 0.01 -0.01 -0.04 1.80 1.54 2vhn01 ARG 51 HG2 -0.44 0.07 -0.11 -0.04 1.67 1.15 2vhn01 ARG 51 HG3 -1.06 0.02 -0.09 -0.04 1.67 0.50 2vhn01 ARG 51 HD2 -0.03 -0.00 -0.10 -0.04 3.22 3.05 2vhn01 ARG 51 HD3 -0.16 0.00 -0.06 -0.04 3.22 2.96 2vhn01 LYS 52 H -0.01 0.24 -0.08 -0.55 8.42 8.02 2vhn01 LYS 52 HA 0.04 -0.01 0.36 -0.75 4.32 3.96 2vhn01 LYS 52 HB2 0.12 0.10 0.26 -0.04 1.87 2.31 2vhn01 LYS 52 HB3 0.22 -0.07 -0.17 -0.04 1.79 1.72 2vhn01 LYS 52 HG2 0.12 -0.04 -0.12 -0.04 1.46 1.38 2vhn01 LYS 52 HG3 0.20 -0.05 0.00 -0.04 1.46 1.56 2vhn01 LYS 52 HD2 0.28 0.08 0.05 -0.04 1.69 2.05 2vhn01 LYS 52 HD3 0.16 0.04 -0.22 -0.04 1.68 1.62 2vhn01 LYS 52 HE2 0.11 -0.00 -0.07 -0.04 2.99 2.99 2vhn01 LYS 52 HE3 0.17 -0.07 -0.04 -0.04 2.99 3.01 2vhn01 VAL 53 H 0.05 0.11 0.09 -0.55 8.24 7.94 2vhn01 VAL 53 HA 0.03 0.01 0.36 -0.75 4.13 3.78 2vhn01 VAL 53 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 2vhn01 VAL 53 HG13 0.07 -0.07 -0.00 -0.04 0.97 0.92 2vhn01 VAL 53 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 2vhn01 ILE 54 H 0.08 0.06 0.26 -0.55 8.25 8.10 2vhn01 ILE 54 HA 0.06 0.15 1.16 -0.75 4.18 4.79 2vhn01 ILE 54 HB 0.05 -0.10 0.14 -0.04 1.89 1.94 2vhn01 ILE 54 HG12 0.03 0.05 0.08 -0.04 1.49 1.62 2vhn01 ILE 54 HG13 0.03 -0.10 -0.11 -0.04 1.21 1.00 2vhn01 ILE 54 HG23 0.05 0.03 -0.11 -0.04 0.93 0.85 2vhn01 ILE 54 HD13 0.03 0.00 0.02 -0.04 0.88 0.89 2vhn01 ALA 55 H 0.07 0.15 0.19 -0.55 8.40 8.27 2vhn01 ALA 55 HA 0.12 0.11 0.78 -0.75 4.34 4.60 2vhn01 ALA 55 HB3 0.22 -0.02 -0.04 -0.04 1.41 1.53 2vhn01 LYS 56 H -0.01 0.07 -0.11 -0.55 8.42 7.82 2vhn01 LYS 56 HA -0.00 0.08 0.16 -0.75 4.32 3.81 2vhn01 LYS 56 HB2 0.02 -0.02 -0.06 -0.04 1.87 1.77 2vhn01 LYS 56 HB3 0.03 0.09 -0.12 -0.04 1.79 1.74 2vhn01 LYS 56 HG2 0.01 0.02 0.05 -0.04 1.46 1.51 2vhn01 LYS 56 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 2vhn01 LYS 56 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2vhn01 LYS 56 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2vhn01 LYS 56 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 2vhn01 LYS 56 HE3 0.01 0.01 0.00 -0.04 2.99 2.97