============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 -3.796 65.005-111.008 -99.200 -91.000 PHE 16 1.000 -2.949 58.600-108.489 -99.200 -91.000 TYR 17 0.840 -3.523 58.578-116.944 -99.200 -91.000 PHE 32 1.000 -9.896 70.005-111.077 -99.200 -91.000 PHE 38 1.000 -7.129 55.436-105.962 -99.200 -91.000 PHE 39 1.000 -7.131 53.936-113.874 -99.200 -91.000 HIS 59 0.900 -25.621 64.154-108.720 -99.200 -91.000 TRP 60 1.040 -21.710 64.879-110.489 -99.200 -91.000 TRP6 60 1.020 -22.450 67.095-110.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vhpP1 MET 1 HA 0.00 0.03 0.21 -0.75 4.52 4.01 2vhpP1 MET 1 HB2 -0.00 0.05 0.06 -0.04 2.15 2.22 2vhpP1 MET 1 HB3 -0.01 -0.06 0.04 -0.04 2.03 1.96 2vhpP1 MET 1 HG2 -0.01 -0.01 -0.10 -0.04 2.63 2.47 2vhpP1 MET 1 HG3 -0.01 -0.02 -0.22 -0.04 2.56 2.27 2vhpP1 MET 1 HE3 0.00 0.01 0.07 -0.04 2.10 2.14 2vhpP1 VAL 2 H -0.00 0.21 0.08 -0.55 8.24 7.97 2vhpP1 VAL 2 HA -0.04 0.15 1.11 -0.75 4.13 4.59 2vhpP1 VAL 2 HB 0.00 0.03 -0.08 -0.04 2.12 2.03 2vhpP1 VAL 2 HG13 0.02 0.01 -0.00 -0.04 0.97 0.96 2vhpP1 VAL 2 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 2vhpP1 THR 3 H -0.06 0.50 0.27 -0.55 8.28 8.44 2vhpP1 THR 3 HA -0.03 -0.12 1.02 -0.75 4.39 4.51 2vhpP1 THR 3 HB -0.03 -0.18 0.03 -0.04 4.32 4.11 2vhpP1 THR 3 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.95 2vhpP1 ILE 4 H -0.03 0.03 -0.08 -0.55 8.25 7.62 2vhpP1 ILE 4 HA -0.07 0.17 0.66 -0.75 4.18 4.19 2vhpP1 ILE 4 HB -0.02 0.07 0.15 -0.04 1.89 2.05 2vhpP1 ILE 4 HG12 -0.12 -0.07 0.11 -0.04 1.49 1.37 2vhpP1 ILE 4 HG13 -0.09 0.02 -0.35 -0.04 1.21 0.76 2vhpP1 ILE 4 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.57 2vhpP1 ILE 4 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 2vhpP1 ARG 5 H -0.04 0.41 -0.01 -0.55 8.46 8.27 2vhpP1 ARG 5 HA -0.04 0.01 0.81 -0.75 4.34 4.37 2vhpP1 ARG 5 HB2 -0.02 -0.05 -0.05 -0.04 1.90 1.73 2vhpP1 ARG 5 HB3 -0.03 -0.08 -0.30 -0.04 1.80 1.36 2vhpP1 ARG 5 HG2 -0.03 -0.15 -0.33 -0.04 1.67 1.12 2vhpP1 ARG 5 HG3 -0.03 0.30 -0.20 -0.04 1.67 1.70 2vhpP1 ARG 5 HD2 -0.01 0.06 -0.16 -0.04 3.22 3.07 2vhpP1 ARG 5 HD3 -0.01 -0.15 -0.18 -0.04 3.22 2.84 2vhpP1 LEU 6 H -0.01 0.00 0.03 -0.55 8.37 7.85 2vhpP1 LEU 6 HA 0.02 0.12 0.19 -0.75 4.35 3.93 2vhpP1 LEU 6 HB2 0.12 -0.01 0.08 -0.04 1.64 1.79 2vhpP1 LEU 6 HB3 0.24 -0.28 0.13 -0.04 1.64 1.68 2vhpP1 LEU 6 HG -0.22 0.04 -0.05 -0.04 1.64 1.37 2vhpP1 LEU 6 HD13 -0.12 0.03 -0.24 -0.04 0.93 0.56 2vhpP1 LEU 6 HD23 -0.13 -0.04 -0.08 -0.04 0.89 0.60 2vhpP1 ALA 7 H 0.01 0.03 0.02 -0.55 8.40 7.92 2vhpP1 ALA 7 HA -0.18 -0.03 0.25 -0.75 4.34 3.63 2vhpP1 ALA 7 HB3 -0.16 0.13 0.21 -0.04 1.41 1.56 2vhpP1 ARG 8 H -0.35 0.16 0.06 -0.55 8.46 7.79 2vhpP1 ARG 8 HA -0.55 0.02 0.38 -0.75 4.34 3.44 2vhpP1 ARG 8 HB2 -0.36 -0.06 0.09 -0.04 1.90 1.53 2vhpP1 ARG 8 HB3 -0.23 0.03 0.21 -0.04 1.80 1.77 2vhpP1 ARG 8 HG2 -0.15 0.23 -0.07 -0.04 1.67 1.64 2vhpP1 ARG 8 HG3 -0.37 -0.07 -0.03 -0.04 1.67 1.16 2vhpP1 ARG 8 HD2 -0.13 -0.07 -0.00 -0.04 3.22 2.97 2vhpP1 ARG 8 HD3 -0.08 0.07 -0.07 -0.04 3.22 3.10 2vhpP1 HIS 9 H 0.01 0.72 0.43 -0.55 8.41 9.03 2vhpP1 HIS 9 HA -0.05 0.17 0.81 -0.75 4.63 4.81 2vhpP1 HIS 9 HB2 -0.05 0.08 0.16 -0.04 3.26 3.41 2vhpP1 HIS 9 HB3 -0.12 -0.05 0.18 -0.04 3.20 3.16 2vhpP1 HIS 9 HD2 0.09 0.01 0.14 -0.04 6.97 7.16 2vhpP1 HIS 9 HE1 -0.10 0.07 -0.03 -0.04 7.75 7.65 2vhpP1 GLY 10 H 0.03 -0.12 0.04 -0.55 8.43 7.83 2vhpP1 GLY 10 HA2 0.09 0.13 0.89 -0.51 4.01 4.61 2vhpP1 GLY 10 HA3 0.11 -0.02 0.53 -0.51 4.01 4.12 2vhpP1 ALA 11 H 0.04 0.06 0.13 -0.55 8.40 8.09 2vhpP1 ALA 11 HA 0.01 0.07 0.49 -0.75 4.34 4.16 2vhpP1 ALA 11 HB3 0.02 -0.04 0.14 -0.04 1.41 1.48 2vhpP1 LYS 12 H 0.01 0.02 0.08 -0.55 8.42 7.97 2vhpP1 LYS 12 HA 0.01 0.00 0.30 -0.75 4.32 3.88 2vhpP1 LYS 12 HB2 0.01 -0.03 0.13 -0.04 1.87 1.95 2vhpP1 LYS 12 HB3 0.02 0.01 -0.08 -0.04 1.79 1.69 2vhpP1 LYS 12 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2vhpP1 LYS 12 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 2vhpP1 LYS 12 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 2vhpP1 LYS 12 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2vhpP1 LYS 12 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 2vhpP1 LYS 12 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2vhpP1 LYS 13 H 0.02 0.04 0.09 -0.55 8.42 8.02 2vhpP1 LYS 13 HA 0.03 -0.03 0.36 -0.75 4.32 3.94 2vhpP1 LYS 13 HB2 0.03 -0.32 0.19 -0.04 1.87 1.73 2vhpP1 LYS 13 HB3 0.03 0.01 0.08 -0.04 1.79 1.86 2vhpP1 LYS 13 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 2vhpP1 LYS 13 HG3 0.02 -0.16 -0.38 -0.04 1.46 0.90 2vhpP1 LYS 13 HD2 0.02 0.04 -0.12 -0.04 1.69 1.60 2vhpP1 LYS 13 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 2vhpP1 LYS 13 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.94 2vhpP1 LYS 13 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 2vhpP1 ARG 14 H 0.04 0.04 0.23 -0.55 8.46 8.22 2vhpP1 ARG 14 HA 0.08 0.07 0.41 -0.75 4.34 4.15 2vhpP1 ARG 14 HB2 0.07 0.02 0.10 -0.04 1.90 2.04 2vhpP1 ARG 14 HB3 0.05 -0.08 0.17 -0.04 1.80 1.90 2vhpP1 ARG 14 HG2 0.06 0.02 0.12 -0.04 1.67 1.83 2vhpP1 ARG 14 HG3 0.09 -0.01 -0.09 -0.04 1.67 1.61 2vhpP1 ARG 14 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 2vhpP1 ARG 14 HD3 0.06 -0.03 0.00 -0.04 3.22 3.20 2vhpP1 PRO 15 HA 0.12 -0.00 0.76 -0.51 4.44 4.80 2vhpP1 PRO 15 HB2 0.05 -0.13 -0.07 -0.04 2.28 2.09 2vhpP1 PRO 15 HB3 0.06 0.17 -0.07 -0.04 2.02 2.14 2vhpP1 PRO 15 HG2 0.43 -0.04 0.07 -0.04 2.03 2.45 2vhpP1 PRO 15 HG3 0.24 0.02 0.08 -0.04 2.03 2.32 2vhpP1 PRO 15 HD2 0.14 0.08 0.29 -0.04 3.68 4.15 2vhpP1 PRO 15 HD3 0.11 0.33 0.35 -0.04 3.65 4.40 2vhpP1 PHE 16 H 0.21 -0.08 0.17 -0.55 8.34 8.09 2vhpP1 PHE 16 HA 0.29 0.21 0.91 -0.75 4.62 5.28 2vhpP1 PHE 16 HB2 0.13 0.04 -0.18 -0.04 3.15 3.10 2vhpP1 PHE 16 HB3 0.14 -0.05 -0.04 -0.04 3.06 3.07 2vhpP1 PHE 16 HD2 0.18 0.01 -0.49 -0.04 7.28 6.93 2vhpP1 PHE 16 HE2 0.19 -0.02 -0.12 -0.04 7.38 7.39 2vhpP1 PHE 16 HZ 0.26 -0.04 -0.07 -0.04 7.32 7.44 2vhpP1 TYR 17 H 0.57 0.41 0.26 -0.55 8.29 8.97 2vhpP1 TYR 17 HA 0.18 0.56 0.87 -0.75 4.56 5.41 2vhpP1 TYR 17 HB2 -0.16 0.12 0.20 -0.04 3.06 3.18 2vhpP1 TYR 17 HB3 -0.10 -0.18 0.03 -0.04 2.98 2.68 2vhpP1 TYR 17 HD2 -0.03 -0.06 -0.05 -0.04 7.15 6.97 2vhpP1 TYR 17 HE2 -0.02 0.05 -0.08 -0.04 6.85 6.76 2vhpP1 GLN 18 H 0.43 0.44 0.19 -0.55 8.47 8.98 2vhpP1 GLN 18 HA 0.42 -0.04 0.97 -0.75 4.36 4.96 2vhpP1 GLN 18 HB2 0.22 -0.05 0.01 -0.04 2.15 2.29 2vhpP1 GLN 18 HB3 0.16 0.06 0.14 -0.04 2.02 2.34 2vhpP1 GLN 18 HG2 -0.02 0.04 -0.11 -0.04 2.40 2.27 2vhpP1 GLN 18 HG3 0.21 0.08 -0.16 -0.04 2.39 2.49 2vhpP1 GLN 18 HE21 -0.25 -0.03 -0.04 -0.04 6.97 6.61 2vhpP1 GLN 18 HE22 -0.36 0.06 -0.03 -0.04 7.69 7.32 2vhpP1 VAL 19 H 0.15 0.12 0.06 -0.55 8.24 8.03 2vhpP1 VAL 19 HA 0.02 -0.04 0.15 -0.75 4.13 3.51 2vhpP1 VAL 19 HB 0.05 0.03 -0.04 -0.04 2.12 2.11 2vhpP1 VAL 19 HG13 0.05 0.06 -0.12 -0.04 0.97 0.93 2vhpP1 VAL 19 HG23 -0.01 -0.05 -0.18 -0.04 0.95 0.68 2vhpP1 VAL 20 H -0.03 0.55 0.28 -0.55 8.24 8.49 2vhpP1 VAL 20 HA -0.05 -0.20 1.09 -0.75 4.13 4.22 2vhpP1 VAL 20 HB -0.15 0.14 -0.28 -0.04 2.12 1.78 2vhpP1 VAL 20 HG13 -0.14 0.00 0.12 -0.04 0.97 0.91 2vhpP1 VAL 20 HG23 -0.40 0.01 -0.16 -0.04 0.95 0.36 2vhpP1 VAL 21 H -0.07 0.08 0.20 -0.55 8.24 7.89 2vhpP1 VAL 21 HA -0.16 -0.01 0.57 -0.75 4.13 3.77 2vhpP1 VAL 21 HB -0.25 0.74 0.21 -0.04 2.12 2.78 2vhpP1 VAL 21 HG13 -0.75 -0.06 -0.09 -0.04 0.97 0.04 2vhpP1 VAL 21 HG23 -0.43 -0.03 0.08 -0.04 0.95 0.53 2vhpP1 ALA 22 H -0.17 0.60 0.37 -0.55 8.40 8.65 2vhpP1 ALA 22 HA -0.07 -0.27 0.31 -0.75 4.34 3.56 2vhpP1 ALA 22 HB3 0.05 0.12 0.06 -0.04 1.41 1.59 2vhpP1 ASP 23 H -0.04 0.15 0.13 -0.55 8.40 8.10 2vhpP1 ASP 23 HA -0.05 0.14 0.87 -0.75 4.63 4.83 2vhpP1 ASP 23 HB2 -0.04 -0.03 0.11 -0.04 2.71 2.71 2vhpP1 ASP 23 HB3 -0.03 -0.02 0.15 -0.04 2.70 2.76 2vhpP1 SER 24 H -0.03 0.61 0.16 -0.55 8.46 8.66 2vhpP1 SER 24 HA -0.02 -0.01 0.08 -0.75 4.49 3.78 2vhpP1 SER 24 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.84 2vhpP1 SER 24 HB3 -0.01 -0.13 -0.14 -0.04 3.93 3.61 2vhpP1 ARG 25 H -0.01 0.12 0.00 -0.55 8.46 8.02 2vhpP1 ARG 25 HA -0.01 -0.03 0.23 -0.75 4.34 3.78 2vhpP1 ARG 25 HB2 -0.01 -0.03 0.03 -0.04 1.90 1.85 2vhpP1 ARG 25 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 2vhpP1 ARG 25 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 2vhpP1 ARG 25 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 2vhpP1 ARG 25 HD2 -0.00 0.05 0.05 -0.04 3.22 3.28 2vhpP1 ARG 25 HD3 -0.01 -0.07 0.12 -0.04 3.22 3.22 2vhpP1 ASN 26 H -0.01 0.10 -0.32 -0.55 8.53 7.76 2vhpP1 ASN 26 HA -0.01 -0.17 0.48 -0.75 4.76 4.30 2vhpP1 ASN 26 HB2 0.00 0.30 0.14 -0.04 2.88 3.28 2vhpP1 ASN 26 HB3 -0.01 -0.22 0.16 -0.04 2.79 2.68 2vhpP1 ASN 26 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.95 2vhpP1 ASN 26 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 2vhpP1 ALA 27 H 0.00 -0.12 0.21 -0.55 8.40 7.95 2vhpP1 ALA 27 HA 0.00 0.21 0.25 -0.75 4.34 4.04 2vhpP1 ALA 27 HB3 0.00 -0.07 0.21 -0.04 1.41 1.51 2vhpP1 ARG 28 H -0.00 0.07 0.16 -0.55 8.46 8.13 2vhpP1 ARG 28 HA -0.01 0.13 0.32 -0.75 4.34 4.03 2vhpP1 ARG 28 HB2 -0.06 0.02 -0.03 -0.04 1.90 1.79 2vhpP1 ARG 28 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 2vhpP1 ARG 28 HG2 -0.03 0.04 0.07 -0.04 1.67 1.70 2vhpP1 ARG 28 HG3 -0.02 -0.04 0.18 -0.04 1.67 1.76 2vhpP1 ARG 28 HD2 -0.01 -0.31 0.13 -0.04 3.22 2.99 2vhpP1 ARG 28 HD3 -0.04 0.08 0.04 -0.04 3.22 3.26 2vhpP1 ASN 29 H 0.02 -0.13 -0.08 -0.55 8.53 7.80 2vhpP1 ASN 29 HA 0.06 0.30 0.74 -0.75 4.76 5.10 2vhpP1 ASN 29 HB2 0.03 -0.04 -0.04 -0.04 2.88 2.78 2vhpP1 ASN 29 HB3 0.02 0.07 0.04 -0.04 2.79 2.88 2vhpP1 ASN 29 HD21 -0.10 -0.01 -0.01 -0.04 7.03 6.87 2vhpP1 ASN 29 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.65 2vhpP1 GLY 30 H 0.07 -0.19 -0.26 -0.55 8.43 7.51 2vhpP1 GLY 30 HA2 0.03 0.05 0.26 -0.51 4.01 3.84 2vhpP1 GLY 30 HA3 0.01 -0.15 0.36 -0.51 4.01 3.72 2vhpP1 ARG 31 H -0.05 -0.02 0.10 -0.55 8.46 7.93 2vhpP1 ARG 31 HA -0.61 0.21 0.64 -0.75 4.34 3.82 2vhpP1 ARG 31 HB2 -0.15 -0.03 0.05 -0.04 1.90 1.73 2vhpP1 ARG 31 HB3 -0.10 -0.04 0.09 -0.04 1.80 1.72 2vhpP1 ARG 31 HG2 -0.12 -0.04 -0.12 -0.04 1.67 1.34 2vhpP1 ARG 31 HG3 -0.25 0.03 0.03 -0.04 1.67 1.44 2vhpP1 ARG 31 HD2 -0.11 0.03 -0.01 -0.04 3.22 3.08 2vhpP1 ARG 31 HD3 -0.09 -0.03 -0.00 -0.04 3.22 3.06 2vhpP1 PHE 32 H -0.50 0.16 0.02 -0.55 8.34 7.48 2vhpP1 PHE 32 HA -0.06 -0.15 0.70 -0.75 4.62 4.35 2vhpP1 PHE 32 HB2 -0.04 0.28 -0.14 -0.04 3.15 3.21 2vhpP1 PHE 32 HB3 -0.03 0.15 -0.28 -0.04 3.06 2.86 2vhpP1 PHE 32 HD2 -0.00 0.01 -0.34 -0.04 7.28 6.91 2vhpP1 PHE 32 HE2 0.02 0.17 0.08 -0.04 7.38 7.61 2vhpP1 PHE 32 HZ 0.03 -0.10 0.05 -0.04 7.32 7.26 2vhpP1 ILE 33 H -0.02 -0.00 -0.02 -0.55 8.25 7.66 2vhpP1 ILE 33 HA 0.01 0.02 0.26 -0.75 4.18 3.73 2vhpP1 ILE 33 HB -0.19 -0.26 0.16 -0.04 1.89 1.56 2vhpP1 ILE 33 HG12 -0.05 -0.01 0.03 -0.04 1.49 1.42 2vhpP1 ILE 33 HG13 -0.13 -0.06 0.02 -0.04 1.21 0.99 2vhpP1 ILE 33 HG23 0.08 0.01 -0.02 -0.04 0.93 0.96 2vhpP1 ILE 33 HD13 -0.15 0.02 -0.03 -0.04 0.88 0.68 2vhpP1 GLU 34 H -0.13 0.05 -0.03 -0.55 8.60 7.95 2vhpP1 GLU 34 HA 0.12 0.17 0.74 -0.75 4.29 4.56 2vhpP1 GLU 34 HB2 0.26 -0.01 0.01 -0.04 2.09 2.31 2vhpP1 GLU 34 HB3 0.12 -0.07 0.11 -0.04 1.99 2.12 2vhpP1 GLU 34 HG2 0.20 -0.09 -0.30 -0.04 2.34 2.11 2vhpP1 GLU 34 HG3 0.16 0.24 -0.14 -0.04 2.34 2.56 2vhpP1 ARG 35 H 0.09 0.19 0.17 -0.55 8.46 8.37 2vhpP1 ARG 35 HA -0.02 0.02 0.74 -0.75 4.34 4.32 2vhpP1 ARG 35 HB2 -0.12 0.13 0.09 -0.04 1.90 1.96 2vhpP1 ARG 35 HB3 0.02 -0.04 0.15 -0.04 1.80 1.89 2vhpP1 ARG 35 HG2 0.01 0.12 0.10 -0.04 1.67 1.86 2vhpP1 ARG 35 HG3 -0.05 0.02 -0.05 -0.04 1.67 1.56 2vhpP1 ARG 35 HD2 0.04 -0.02 -0.16 -0.04 3.22 3.05 2vhpP1 ARG 35 HD3 0.07 -0.07 -0.63 -0.04 3.22 2.55 2vhpP1 VAL 36 H 0.04 0.40 0.29 -0.55 8.24 8.42 2vhpP1 VAL 36 HA 0.10 0.17 0.93 -0.75 4.13 4.58 2vhpP1 VAL 36 HB 0.07 0.01 -0.15 -0.04 2.12 2.00 2vhpP1 VAL 36 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.81 2vhpP1 VAL 36 HG23 0.16 -0.02 0.05 -0.04 0.95 1.10 2vhpP1 GLY 37 H 0.08 0.35 0.19 -0.55 8.43 8.51 2vhpP1 GLY 37 HA2 0.19 -0.11 0.28 -0.51 4.01 3.86 2vhpP1 GLY 37 HA3 0.10 0.29 0.68 -0.51 4.01 4.58 2vhpP1 PHE 38 H 0.54 0.01 0.20 -0.55 8.34 8.54 2vhpP1 PHE 38 HA 0.28 0.12 0.83 -0.75 4.62 5.09 2vhpP1 PHE 38 HB2 0.69 -0.01 0.09 -0.04 3.15 3.89 2vhpP1 PHE 38 HB3 0.25 0.01 0.07 -0.04 3.06 3.35 2vhpP1 PHE 38 HD2 -0.01 0.00 0.01 -0.04 7.28 7.24 2vhpP1 PHE 38 HE2 -0.03 0.05 -0.13 -0.04 7.38 7.24 2vhpP1 PHE 38 HZ -0.02 -0.04 -0.23 -0.04 7.32 6.99 2vhpP1 PHE 39 H 0.03 0.11 0.04 -0.55 8.34 7.96 2vhpP1 PHE 39 HA -0.59 0.06 0.64 -0.75 4.62 3.98 2vhpP1 PHE 39 HB2 -0.20 0.16 -0.08 -0.04 3.15 2.98 2vhpP1 PHE 39 HB3 -0.07 0.21 0.11 -0.04 3.06 3.27 2vhpP1 PHE 39 HD2 -0.18 -0.01 -0.25 -0.04 7.28 6.80 2vhpP1 PHE 39 HE2 -0.19 -0.01 -0.09 -0.04 7.38 7.05 2vhpP1 PHE 39 HZ -0.17 -0.01 -0.08 -0.04 7.32 7.02 2vhpP1 ASN 40 H -0.49 0.34 0.18 -0.55 8.53 8.01 2vhpP1 ASN 40 HA -0.20 0.23 1.10 -0.75 4.76 5.13 2vhpP1 ASN 40 HB2 -0.41 -0.03 0.04 -0.04 2.88 2.44 2vhpP1 ASN 40 HB3 -0.15 -0.04 0.21 -0.04 2.79 2.77 2vhpP1 ASN 40 HD21 0.08 0.07 -0.14 -0.04 7.03 7.00 2vhpP1 ASN 40 HD22 0.06 -0.03 -0.09 -0.04 7.74 7.63 2vhpP1 PRO 41 HA -0.06 0.11 0.74 -0.51 4.44 4.71 2vhpP1 PRO 41 HB2 0.04 0.04 0.26 -0.04 2.28 2.57 2vhpP1 PRO 41 HB3 0.16 0.02 0.13 -0.04 2.02 2.29 2vhpP1 PRO 41 HG2 -0.19 0.01 0.10 -0.04 2.03 1.91 2vhpP1 PRO 41 HG3 0.26 0.02 0.04 -0.04 2.03 2.31 2vhpP1 PRO 41 HD2 0.20 0.30 0.25 -0.04 3.68 4.39 2vhpP1 PRO 41 HD3 0.43 0.42 0.31 -0.04 3.65 4.77 2vhpP1 ILE 42 H -0.08 0.01 -0.17 -0.55 8.25 7.45 2vhpP1 ILE 42 HA 0.00 0.07 0.19 -0.75 4.18 3.69 2vhpP1 ILE 42 HB 0.04 -0.02 -0.29 -0.04 1.89 1.58 2vhpP1 ILE 42 HG12 0.06 0.54 0.41 -0.04 1.49 2.46 2vhpP1 ILE 42 HG13 0.07 -0.09 0.08 -0.04 1.21 1.24 2vhpP1 ILE 42 HG23 0.04 -0.03 -0.03 -0.04 0.93 0.87 2vhpP1 ILE 42 HD13 0.03 -0.04 0.06 -0.04 0.88 0.89 2vhpP1 ALA 43 H -0.09 0.04 0.17 -0.55 8.40 7.98 2vhpP1 ALA 43 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 2vhpP1 ALA 43 HB3 -0.08 0.04 0.13 -0.04 1.41 1.46 2vhpP1 SER 44 H 0.01 0.08 0.18 -0.55 8.46 8.18 2vhpP1 SER 44 HA 0.00 0.13 0.40 -0.75 4.49 4.27 2vhpP1 SER 44 HB2 0.01 -0.07 0.24 -0.04 3.95 4.09 2vhpP1 SER 44 HB3 0.01 0.01 0.17 -0.04 3.93 4.07 2vhpP1 GLU 45 H -0.01 0.66 0.30 -0.55 8.60 9.00 2vhpP1 GLU 45 HA -0.01 0.04 0.31 -0.75 4.29 3.87 2vhpP1 GLU 45 HB2 -0.00 0.13 -0.09 -0.04 2.09 2.09 2vhpP1 GLU 45 HB3 -0.00 -0.02 0.16 -0.04 1.99 2.08 2vhpP1 GLU 45 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2vhpP1 GLU 45 HG3 -0.00 -0.07 -0.20 -0.04 2.34 2.03 2vhpP1 LYS 46 H -0.00 -0.13 -1.03 -0.55 8.42 6.70 2vhpP1 LYS 46 HA 0.00 0.14 0.18 -0.75 4.32 3.88 2vhpP1 LYS 46 HB2 0.01 -0.15 0.13 -0.04 1.87 1.82 2vhpP1 LYS 46 HB3 0.01 0.14 -0.02 -0.04 1.79 1.87 2vhpP1 LYS 46 HG2 0.00 -0.08 -0.25 -0.04 1.46 1.08 2vhpP1 LYS 46 HG3 0.01 -0.01 -0.23 -0.04 1.46 1.20 2vhpP1 LYS 46 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2vhpP1 LYS 46 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2vhpP1 LYS 46 HE2 0.05 -0.05 0.04 -0.04 2.99 2.99 2vhpP1 LYS 46 HE3 0.05 -0.04 0.00 -0.04 2.99 2.97 2vhpP1 GLU 47 H 0.01 0.03 0.06 -0.55 8.60 8.15 2vhpP1 GLU 47 HA 0.00 0.19 0.63 -0.75 4.29 4.35 2vhpP1 GLU 47 HB2 0.01 -0.10 0.21 -0.04 2.09 2.17 2vhpP1 GLU 47 HB3 0.01 0.02 0.07 -0.04 1.99 2.06 2vhpP1 GLU 47 HG2 0.00 0.07 -0.00 -0.04 2.34 2.37 2vhpP1 GLU 47 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 2vhpP1 GLU 48 H 0.04 0.04 0.09 -0.55 8.60 8.22 2vhpP1 GLU 48 HA 0.03 0.17 0.44 -0.75 4.29 4.18 2vhpP1 GLU 48 HB2 0.08 0.00 0.05 -0.04 2.09 2.18 2vhpP1 GLU 48 HB3 0.18 -0.00 -0.04 -0.04 1.99 2.09 2vhpP1 GLU 48 HG2 0.24 -0.12 -0.11 -0.04 2.34 2.31 2vhpP1 GLU 48 HG3 0.09 0.08 -0.01 -0.04 2.34 2.46 2vhpP1 GLY 49 H -0.04 0.05 0.17 -0.55 8.43 8.06 2vhpP1 GLY 49 HA2 -0.13 0.13 0.94 -0.51 4.01 4.44 2vhpP1 GLY 49 HA3 -0.18 0.10 0.31 -0.51 4.01 3.73 2vhpP1 THR 50 H -0.21 0.09 0.11 -0.55 8.28 7.72 2vhpP1 THR 50 HA -1.20 -0.03 0.34 -0.75 4.39 2.76 2vhpP1 THR 50 HB -0.31 0.04 -0.01 -0.04 4.32 4.00 2vhpP1 THR 50 HG23 -0.18 0.02 0.11 -0.04 1.22 1.13 2vhpP1 ARG 51 H -1.09 0.11 0.09 -0.55 8.46 7.01 2vhpP1 ARG 51 HA 0.00 0.15 0.87 -0.75 4.34 4.60 2vhpP1 ARG 51 HB2 0.32 0.01 0.08 -0.04 1.90 2.27 2vhpP1 ARG 51 HB3 0.54 -0.10 0.18 -0.04 1.80 2.38 2vhpP1 ARG 51 HG2 0.11 0.02 -0.21 -0.04 1.67 1.54 2vhpP1 ARG 51 HG3 0.13 0.02 0.03 -0.04 1.67 1.80 2vhpP1 ARG 51 HD2 0.25 -0.01 0.01 -0.04 3.22 3.43 2vhpP1 ARG 51 HD3 0.22 -0.04 -0.02 -0.04 3.22 3.35 2vhpP1 LEU 52 H 0.02 0.15 0.00 -0.55 8.37 7.99 2vhpP1 LEU 52 HA 0.04 0.22 0.64 -0.75 4.35 4.50 2vhpP1 LEU 52 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 2vhpP1 LEU 52 HB3 0.03 0.00 0.00 -0.04 1.64 1.63 2vhpP1 LEU 52 HG 0.01 0.11 -0.11 -0.04 1.64 1.61 2vhpP1 LEU 52 HD13 -0.07 -0.10 -0.69 -0.04 0.93 0.03 2vhpP1 LEU 52 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 2vhpP1 ASP 53 H 0.07 0.24 0.08 -0.55 8.40 8.24 2vhpP1 ASP 53 HA 0.05 -0.02 0.46 -0.75 4.63 4.37 2vhpP1 ASP 53 HB2 0.07 0.02 0.15 -0.04 2.71 2.91 2vhpP1 ASP 53 HB3 0.09 0.14 0.22 -0.04 2.70 3.11 2vhpP1 LEU 54 H 0.04 0.13 0.29 -0.55 8.37 8.29 2vhpP1 LEU 54 HA 0.06 0.13 0.38 -0.75 4.35 4.16 2vhpP1 LEU 54 HB2 0.03 0.04 0.24 -0.04 1.64 1.91 2vhpP1 LEU 54 HB3 0.04 -0.04 0.09 -0.04 1.64 1.68 2vhpP1 LEU 54 HG 0.03 0.09 0.07 -0.04 1.64 1.79 2vhpP1 LEU 54 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2vhpP1 LEU 54 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2vhpP1 ASP 55 H 0.04 0.10 0.01 -0.55 8.40 8.01 2vhpP1 ASP 55 HA 0.04 0.06 0.33 -0.75 4.63 4.30 2vhpP1 ASP 55 HB2 0.04 -0.03 0.10 -0.04 2.71 2.77 2vhpP1 ASP 55 HB3 0.03 0.00 0.02 -0.04 2.70 2.72 2vhpP1 ARG 56 H 0.08 0.06 -0.19 -0.55 8.46 7.86 2vhpP1 ARG 56 HA 0.11 0.04 0.50 -0.75 4.34 4.23 2vhpP1 ARG 56 HB2 0.15 0.02 0.12 -0.04 1.90 2.14 2vhpP1 ARG 56 HB3 0.30 0.06 -0.02 -0.04 1.80 2.10 2vhpP1 ARG 56 HG2 0.08 -0.05 0.03 -0.04 1.67 1.69 2vhpP1 ARG 56 HG3 0.16 0.06 0.01 -0.04 1.67 1.86 2vhpP1 ARG 56 HD2 0.10 0.01 0.05 -0.04 3.22 3.34 2vhpP1 ARG 56 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.11 2vhpP1 ILE 57 H 0.19 0.21 0.01 -0.55 8.25 8.11 2vhpP1 ILE 57 HA 0.24 -0.06 0.36 -0.75 4.18 3.97 2vhpP1 ILE 57 HB 0.10 0.26 0.24 -0.04 1.89 2.45 2vhpP1 ILE 57 HG12 0.11 -0.07 0.02 -0.04 1.49 1.51 2vhpP1 ILE 57 HG13 0.07 0.01 -0.17 -0.04 1.21 1.08 2vhpP1 ILE 57 HG23 0.08 -0.01 -0.28 -0.04 0.93 0.67 2vhpP1 ILE 57 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.83 2vhpP1 ALA 58 H 0.11 0.81 -0.48 -0.55 8.40 8.29 2vhpP1 ALA 58 HA 0.07 0.03 0.41 -0.75 4.34 4.10 2vhpP1 ALA 58 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 2vhpP1 HIS 59 H 0.11 0.45 0.17 -0.55 8.41 8.59 2vhpP1 HIS 59 HA -0.07 -0.01 0.41 -0.75 4.63 4.20 2vhpP1 HIS 59 HB2 -0.14 -0.06 0.15 -0.04 3.26 3.17 2vhpP1 HIS 59 HB3 -0.14 0.23 0.31 -0.04 3.20 3.55 2vhpP1 HIS 59 HD2 -0.24 0.03 -0.08 -0.04 6.97 6.64 2vhpP1 HIS 59 HE1 -1.79 -0.04 -0.07 -0.04 7.75 5.80 2vhpP1 TRP 60 H 0.03 0.46 -0.59 -0.55 7.97 7.32 2vhpP1 TRP 60 HA -0.58 -0.02 0.19 -0.75 4.62 3.45 2vhpP1 TRP 60 HB2 -0.05 0.22 0.02 -0.04 3.23 3.37 2vhpP1 TRP 60 HB3 -0.08 -0.07 0.01 -0.04 3.23 3.05 2vhpP1 TRP 60 HD1 0.09 0.01 -0.31 -0.04 7.22 6.97 2vhpP1 TRP 60 HE1 0.13 -0.02 -0.06 -0.04 10.20 10.21 2vhpP1 TRP 60 HE3 -0.12 -0.05 0.07 -0.04 7.59 7.45 2vhpP1 TRP 60 HZ2 0.11 -0.02 -0.02 -0.04 7.44 7.47 2vhpP1 TRP 60 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 2vhpP1 TRP 60 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.19 2vhpP1 VAL 61 H 0.07 0.88 -0.03 -0.55 8.24 8.60 2vhpP1 VAL 61 HA 0.06 -0.00 0.88 -0.75 4.13 4.30 2vhpP1 VAL 61 HB 0.04 -0.02 -0.00 -0.04 2.12 2.09 2vhpP1 VAL 61 HG13 0.03 0.09 0.03 -0.04 0.97 1.08 2vhpP1 VAL 61 HG23 0.08 0.06 0.03 -0.04 0.95 1.08 2vhpP1 GLY 62 H -0.03 0.45 -0.20 -0.55 8.43 8.10 2vhpP1 GLY 62 HA2 -0.00 0.07 0.69 -0.51 4.01 4.25 2vhpP1 GLY 62 HA3 -0.01 -0.09 0.34 -0.51 4.01 3.74 2vhpP1 GLN 63 H -0.03 -0.24 -0.86 -0.55 8.47 6.79 2vhpP1 GLN 63 HA -0.04 0.11 0.69 -0.75 4.36 4.36 2vhpP1 GLN 63 HB2 -0.14 0.07 0.13 -0.04 2.15 2.17 2vhpP1 GLN 63 HB3 0.03 -0.09 -0.01 -0.04 2.02 1.91 2vhpP1 GLN 63 HG2 -0.55 0.14 -0.32 -0.04 2.40 1.63 2vhpP1 GLN 63 HG3 -0.70 -0.11 -0.09 -0.04 2.39 1.44 2vhpP1 GLN 63 HE21 0.00 -0.06 0.03 -0.04 6.97 6.91 2vhpP1 GLN 63 HE22 0.12 -0.04 -0.02 -0.04 7.69 7.70 2vhpP1 GLY 64 H 0.06 0.30 0.43 -0.55 8.43 8.67 2vhpP1 GLY 64 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 2vhpP1 GLY 64 HA3 0.05 0.09 0.86 -0.51 4.01 4.50 2vhpP1 ALA 65 H 0.14 0.37 0.32 -0.55 8.40 8.68 2vhpP1 ALA 65 HA 0.03 0.10 0.42 -0.75 4.34 4.14 2vhpP1 ALA 65 HB3 0.04 -0.05 -0.04 -0.04 1.41 1.31 2vhpP1 THR 66 H -0.01 0.20 0.54 -0.55 8.28 8.46 2vhpP1 THR 66 HA 0.01 0.27 0.93 -0.75 4.39 4.85 2vhpP1 THR 66 HB -0.01 -0.20 0.16 -0.04 4.32 4.23 2vhpP1 THR 66 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.24 2vhpP1 ILE 67 H -0.01 0.10 0.02 -0.55 8.25 7.81 2vhpP1 ILE 67 HA -0.02 0.03 0.62 -0.75 4.18 4.06 2vhpP1 ILE 67 HB 0.01 0.28 -0.03 -0.04 1.89 2.10 2vhpP1 ILE 67 HG12 -0.00 -0.04 -0.17 -0.04 1.49 1.24 2vhpP1 ILE 67 HG13 -0.01 0.02 -0.29 -0.04 1.21 0.88 2vhpP1 ILE 67 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 2vhpP1 ILE 67 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 2vhpP1 SER 68 H -0.02 0.46 0.25 -0.55 8.46 8.60 2vhpP1 SER 68 HA -0.02 0.04 0.29 -0.75 4.49 4.05 2vhpP1 SER 68 HB2 -0.02 0.08 0.14 -0.04 3.95 4.11 2vhpP1 SER 68 HB3 -0.03 -0.01 0.17 -0.04 3.93 4.01 2vhpP1 ASP 69 H -0.02 0.13 0.18 -0.55 8.40 8.13 2vhpP1 ASP 69 HA -0.02 0.18 0.33 -0.75 4.63 4.37 2vhpP1 ASP 69 HB2 -0.02 -0.08 0.20 -0.04 2.71 2.77 2vhpP1 ASP 69 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 2vhpP1 ARG 70 H -0.04 0.10 -0.00 -0.55 8.46 7.96 2vhpP1 ARG 70 HA -0.06 0.12 0.49 -0.75 4.34 4.13 2vhpP1 ARG 70 HB2 -0.08 0.06 0.07 -0.04 1.90 1.92 2vhpP1 ARG 70 HB3 -0.09 -0.07 0.08 -0.04 1.80 1.69 2vhpP1 ARG 70 HG2 -0.22 0.00 -0.12 -0.04 1.67 1.29 2vhpP1 ARG 70 HG3 -0.20 0.04 -0.65 -0.04 1.67 0.82 2vhpP1 ARG 70 HD2 -0.22 0.05 -0.13 -0.04 3.22 2.88 2vhpP1 ARG 70 HD3 -0.10 -0.01 -0.04 -0.04 3.22 3.03 2vhpP1 VAL 71 H -0.07 0.02 -0.30 -0.55 8.24 7.34 2vhpP1 VAL 71 HA -0.12 0.04 0.18 -0.75 4.13 3.47 2vhpP1 VAL 71 HB -0.05 -0.00 -0.08 -0.04 2.12 1.95 2vhpP1 VAL 71 HG13 -0.06 -0.04 0.14 -0.04 0.97 0.97 2vhpP1 VAL 71 HG23 -0.03 0.25 -0.23 -0.04 0.95 0.90 2vhpP1 ALA 72 H -0.03 0.29 -0.93 -0.55 8.40 7.19 2vhpP1 ALA 72 HA -0.00 0.10 0.72 -0.75 4.34 4.40 2vhpP1 ALA 72 HB3 -0.01 0.04 0.01 -0.04 1.41 1.42 2vhpP1 ALA 73 H -0.03 0.26 0.21 -0.55 8.40 8.30 2vhpP1 ALA 73 HA -0.01 0.05 0.64 -0.75 4.34 4.26 2vhpP1 ALA 73 HB3 -0.03 -0.01 0.15 -0.04 1.41 1.48 2vhpP1 LEU 74 H -0.00 0.11 -0.93 -0.55 8.37 7.00 2vhpP1 LEU 74 HA 0.05 0.11 0.69 -0.75 4.35 4.45 2vhpP1 LEU 74 HB2 0.06 0.17 -0.12 -0.04 1.64 1.70 2vhpP1 LEU 74 HB3 0.25 -0.01 -0.01 -0.04 1.64 1.84 2vhpP1 LEU 74 HG -0.03 0.14 -0.35 -0.04 1.64 1.36 2vhpP1 LEU 74 HD13 -0.45 -0.04 -0.21 -0.04 0.93 0.19 2vhpP1 LEU 74 HD23 0.22 0.02 -0.18 -0.04 0.89 0.91 2vhpP1 ILE 75 H 0.01 0.30 -0.13 -0.55 8.25 7.88 2vhpP1 ILE 75 HA 0.01 0.17 0.73 -0.75 4.18 4.34 2vhpP1 ILE 75 HB 0.01 0.10 0.23 -0.04 1.89 2.19 2vhpP1 ILE 75 HG12 0.02 0.02 0.02 -0.04 1.49 1.51 2vhpP1 ILE 75 HG13 0.01 0.12 0.01 -0.04 1.21 1.32 2vhpP1 ILE 75 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 2vhpP1 ILE 75 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2vhpP1 LYS 76 H 0.00 0.15 -0.10 -0.55 8.42 7.92 2vhpP1 LYS 76 HA 0.00 0.40 0.84 -0.75 4.32 4.80 2vhpP1 LYS 76 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 2vhpP1 LYS 76 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.77 2vhpP1 LYS 76 HG2 0.00 -0.00 -0.08 -0.04 1.46 1.34 2vhpP1 LYS 76 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 2vhpP1 LYS 76 HD2 0.00 0.26 0.10 -0.04 1.69 2.01 2vhpP1 LYS 76 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 2vhpP1 LYS 76 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 2vhpP1 LYS 76 HE3 -0.00 -0.04 0.10 -0.04 2.99 3.01 2vhpP1 GLU 77 H 0.00 0.08 -0.39 -0.55 8.60 7.75 2vhpP1 GLU 77 HA -0.01 0.12 0.61 -0.75 4.29 4.26 2vhpP1 GLU 77 HB2 0.01 0.00 0.04 -0.04 2.09 2.09 2vhpP1 GLU 77 HB3 -0.03 -0.03 0.14 -0.04 1.99 2.03 2vhpP1 GLU 77 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2vhpP1 GLU 77 HG3 0.01 0.34 0.16 -0.04 2.34 2.81 2vhpP1 VAL 78 H -0.00 -0.01 -1.18 -0.55 8.24 6.50 2vhpP1 VAL 78 HA -0.01 0.08 0.30 -0.75 4.13 3.75 2vhpP1 VAL 78 HB -0.00 0.05 -0.02 -0.04 2.12 2.11 2vhpP1 VAL 78 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 2vhpP1 VAL 78 HG23 -0.02 0.00 0.02 -0.04 0.95 0.91 2vhpP1 ASN 79 H -0.01 0.15 -0.18 -0.55 8.53 7.94 2vhpP1 ASN 79 HA -0.00 0.09 0.62 -0.75 4.76 4.71 2vhpP1 ASN 79 HB2 -0.00 0.03 0.20 -0.04 2.88 3.07 2vhpP1 ASN 79 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.84 2vhpP1 ASN 79 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 2vhpP1 ASN 79 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 2vhpP1 LYS 80 H 0.00 0.00 -0.39 -0.55 8.42 7.48 2vhpP1 LYS 80 HA 0.01 -0.14 -0.01 -0.75 4.32 3.42 2vhpP1 LYS 80 HB2 0.01 0.08 0.04 -0.04 1.87 1.96 2vhpP1 LYS 80 HB3 0.01 -0.16 0.07 -0.04 1.79 1.67 2vhpP1 LYS 80 HG2 0.01 -0.04 0.13 -0.04 1.46 1.51 2vhpP1 LYS 80 HG3 0.01 0.00 0.24 -0.04 1.46 1.66 2vhpP1 LYS 80 HD2 0.01 -0.11 0.04 -0.04 1.69 1.59 2vhpP1 LYS 80 HD3 0.01 0.01 0.06 -0.04 1.68 1.71 2vhpP1 LYS 80 HE2 0.01 -0.09 0.01 -0.04 2.99 2.88 2vhpP1 LYS 80 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98