============================================================================= 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 19 0.900 88.875 3.083-115.911 -99.200 -91.000 PHE 28 1.000 71.450 4.128-122.385 -99.200 -91.000 HIS 33 0.900 59.238 15.261-116.570 -99.200 -91.000 HIS 35 0.900 52.390 20.664-120.299 -99.200 -91.000 PHE 37 1.000 51.198 19.607-124.167 -99.200 -91.000 TRP 38 1.040 43.422 26.325-123.827 -99.200 -91.000 TRP6 38 1.020 41.401 25.351-123.084 -99.200 -91.000 PHE 45 1.000 44.090 23.379-119.376 -99.200 -91.000 TYR 77 0.840 42.931 14.008-128.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qamZ1 SER 2 HA 0.01 0.01 0.11 -0.75 4.49 3.87 2qamZ1 SER 2 HB2 0.01 -0.01 0.04 -0.04 3.95 3.94 2qamZ1 SER 2 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 2qamZ1 ARG 3 H 0.01 0.18 0.06 -0.55 8.46 8.15 2qamZ1 ARG 3 HA -0.00 -0.01 0.27 -0.75 4.34 3.84 2qamZ1 ARG 3 HB2 0.00 0.12 -0.26 -0.04 1.90 1.72 2qamZ1 ARG 3 HB3 0.00 -0.02 0.25 -0.04 1.80 1.99 2qamZ1 ARG 3 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 2qamZ1 ARG 3 HG3 -0.00 -0.03 -0.06 -0.04 1.67 1.54 2qamZ1 ARG 3 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2qamZ1 ARG 3 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2qamZ1 VAL 4 H 0.01 0.15 -0.11 -0.55 8.24 7.74 2qamZ1 VAL 4 HA 0.01 0.32 0.87 -0.75 4.13 4.58 2qamZ1 VAL 4 HB 0.01 -0.08 -0.04 -0.04 2.12 1.97 2qamZ1 VAL 4 HG13 0.01 -0.06 -0.17 -0.04 0.97 0.71 2qamZ1 VAL 4 HG23 0.01 0.05 -0.33 -0.04 0.95 0.64 2qamZ1 CYS 5 H 0.01 0.51 0.02 -0.55 8.50 8.49 2qamZ1 CYS 5 HA 0.01 0.12 0.36 -0.75 4.58 4.31 2qamZ1 CYS 5 HB2 0.01 0.31 0.22 -0.04 2.97 3.47 2qamZ1 CYS 5 HB3 0.01 -0.64 0.09 -0.04 2.97 2.39 2qamZ1 GLN 6 H 0.01 0.06 -0.60 -0.55 8.47 7.40 2qamZ1 GLN 6 HA 0.02 0.09 0.27 -0.75 4.36 3.98 2qamZ1 GLN 6 HB2 0.03 0.09 -0.03 -0.04 2.15 2.19 2qamZ1 GLN 6 HB3 0.04 0.33 -0.28 -0.04 2.02 2.06 2qamZ1 GLN 6 HG2 0.05 -0.11 -0.15 -0.04 2.40 2.15 2qamZ1 GLN 6 HG3 0.03 0.03 -0.25 -0.04 2.39 2.16 2qamZ1 GLN 6 HE21 0.06 0.02 0.03 -0.04 6.97 7.03 2qamZ1 GLN 6 HE22 0.04 0.03 0.02 -0.04 7.69 7.74 2qamZ1 VAL 7 H 0.01 0.41 -0.59 -0.55 8.24 7.53 2qamZ1 VAL 7 HA -0.02 0.25 0.74 -0.75 4.13 4.35 2qamZ1 VAL 7 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 2qamZ1 VAL 7 HG13 0.00 0.05 -0.03 -0.04 0.97 0.95 2qamZ1 VAL 7 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 2qamZ1 THR 8 H 0.00 -0.14 -0.16 -0.55 8.28 7.43 2qamZ1 THR 8 HA -0.01 0.32 0.76 -0.75 4.39 4.71 2qamZ1 THR 8 HB -0.01 0.11 0.11 -0.04 4.32 4.49 2qamZ1 THR 8 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 2qamZ1 GLY 9 H 0.00 -0.01 -0.30 -0.55 8.43 7.57 2qamZ1 GLY 9 HA2 0.01 -0.05 0.19 -0.51 4.01 3.65 2qamZ1 GLY 9 HA3 0.00 0.17 0.26 -0.51 4.01 3.94 2qamZ1 LYS 10 H 0.00 -0.18 -0.22 -0.55 8.42 7.46 2qamZ1 LYS 10 HA 0.00 0.23 0.71 -0.75 4.32 4.51 2qamZ1 LYS 10 HB2 -0.00 0.02 0.03 -0.04 1.87 1.88 2qamZ1 LYS 10 HB3 0.00 -0.18 0.22 -0.04 1.79 1.80 2qamZ1 LYS 10 HG2 0.00 0.03 -0.05 -0.04 1.46 1.40 2qamZ1 LYS 10 HG3 -0.00 0.13 0.03 -0.04 1.46 1.57 2qamZ1 LYS 10 HD2 0.00 -0.12 0.04 -0.04 1.69 1.57 2qamZ1 LYS 10 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 2qamZ1 LYS 10 HE2 -0.01 0.09 0.00 -0.04 2.99 3.03 2qamZ1 LYS 10 HE3 -0.00 -0.07 0.00 -0.04 2.99 2.88 2qamZ1 ARG 11 H 0.01 0.25 0.19 -0.55 8.46 8.35 2qamZ1 ARG 11 HA 0.01 0.22 0.69 -0.75 4.34 4.50 2qamZ1 ARG 11 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 2qamZ1 ARG 11 HB3 0.01 0.14 0.12 -0.04 1.80 2.03 2qamZ1 ARG 11 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.54 2qamZ1 ARG 11 HG3 0.01 0.07 -0.02 -0.04 1.67 1.69 2qamZ1 ARG 11 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2qamZ1 ARG 11 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2qamZ1 PRO 12 HA 0.05 0.06 0.84 -0.51 4.44 4.88 2qamZ1 PRO 12 HB2 0.04 0.08 0.05 -0.04 2.28 2.41 2qamZ1 PRO 12 HB3 0.03 -0.06 0.23 -0.04 2.02 2.18 2qamZ1 PRO 12 HG2 0.02 -0.04 0.22 -0.04 2.03 2.20 2qamZ1 PRO 12 HG3 0.02 0.05 0.14 -0.04 2.03 2.19 2qamZ1 PRO 12 HD2 0.02 0.01 0.27 -0.04 3.68 3.94 2qamZ1 PRO 12 HD3 0.01 0.42 0.34 -0.04 3.65 4.38 2qamZ1 VAL 13 H 0.08 0.10 0.26 -0.55 8.24 8.13 2qamZ1 VAL 13 HA 0.05 0.09 0.62 -0.75 4.13 4.15 2qamZ1 VAL 13 HB 0.05 -0.01 0.17 -0.04 2.12 2.29 2qamZ1 VAL 13 HG13 0.01 0.03 0.03 -0.04 0.97 0.99 2qamZ1 VAL 13 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.92 2qamZ1 THR 14 H 0.08 0.13 0.22 -0.55 8.28 8.17 2qamZ1 THR 14 HA 0.10 0.09 1.03 -0.75 4.39 4.86 2qamZ1 THR 14 HB 0.03 0.02 0.11 -0.04 4.32 4.44 2qamZ1 THR 14 HG23 0.04 0.04 0.01 -0.04 1.22 1.27 2qamZ1 GLY 15 H 0.04 0.09 0.32 -0.55 8.43 8.34 2qamZ1 GLY 15 HA2 0.14 0.15 0.47 -0.51 4.01 4.26 2qamZ1 GLY 15 HA3 0.40 0.14 0.36 -0.51 4.01 4.40 2qamZ1 ASN 16 H 0.11 0.27 0.15 -0.55 8.53 8.51 2qamZ1 ASN 16 HA -0.01 0.18 0.82 -0.75 4.76 5.00 2qamZ1 ASN 16 HB2 0.04 0.09 0.03 -0.04 2.88 3.00 2qamZ1 ASN 16 HB3 0.01 -0.14 0.01 -0.04 2.79 2.64 2qamZ1 ASN 16 HD21 0.02 0.05 -0.05 -0.04 7.03 7.01 2qamZ1 ASN 16 HD22 0.02 0.06 -0.03 -0.04 7.74 7.75 2qamZ1 ASN 17 H -0.02 0.54 0.23 -0.55 8.53 8.73 2qamZ1 ASN 17 HA -0.05 0.08 0.43 -0.75 4.76 4.46 2qamZ1 ASN 17 HB2 -0.02 -0.00 0.19 -0.04 2.88 3.00 2qamZ1 ASN 17 HB3 -0.02 -0.05 -0.05 -0.04 2.79 2.63 2qamZ1 ASN 17 HD21 -0.08 0.03 -0.02 -0.04 7.03 6.92 2qamZ1 ASN 17 HD22 -0.06 -0.01 0.03 -0.04 7.74 7.65 2qamZ1 ARG 18 H 0.00 -0.02 -0.09 -0.55 8.46 7.80 2qamZ1 ARG 18 HA 0.00 -0.01 0.11 -0.75 4.34 3.69 2qamZ1 ARG 18 HB2 0.02 -0.07 -0.35 -0.04 1.90 1.46 2qamZ1 ARG 18 HB3 0.02 0.17 0.07 -0.04 1.80 2.01 2qamZ1 ARG 18 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.62 2qamZ1 ARG 18 HG3 -0.01 0.03 0.00 -0.04 1.67 1.65 2qamZ1 ARG 18 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.07 2qamZ1 ARG 18 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.12 2qamZ1 SER 19 H 0.01 0.16 -0.05 -0.55 8.46 8.03 2qamZ1 SER 19 HA 0.03 0.09 0.32 -0.75 4.49 4.18 2qamZ1 SER 19 HB2 0.04 -0.06 0.15 -0.04 3.95 4.03 2qamZ1 SER 19 HB3 0.02 0.01 0.08 -0.04 3.93 3.99 2qamZ1 HIS 20 H 0.13 0.08 0.15 -0.55 8.41 8.22 2qamZ1 HIS 20 HA 0.01 0.10 0.41 -0.75 4.63 4.38 2qamZ1 HIS 20 HB2 0.00 0.03 0.16 -0.04 3.26 3.41 2qamZ1 HIS 20 HB3 0.00 0.02 0.00 -0.04 3.20 3.18 2qamZ1 HIS 20 HD2 0.00 0.03 0.06 -0.04 6.97 7.02 2qamZ1 HIS 20 HE1 0.00 0.03 0.03 -0.04 7.75 7.77 2qamZ1 ALA 21 H -0.44 0.14 0.14 -0.55 8.40 7.69 2qamZ1 ALA 21 HA -0.01 0.01 0.32 -0.75 4.34 3.91 2qamZ1 ALA 21 HB3 0.08 0.07 -0.03 -0.04 1.41 1.49 2qamZ1 LEU 22 H -0.06 0.19 -0.88 -0.55 8.37 7.07 2qamZ1 LEU 22 HA -0.03 0.11 0.15 -0.75 4.35 3.83 2qamZ1 LEU 22 HB2 -0.02 0.17 0.20 -0.04 1.64 1.95 2qamZ1 LEU 22 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.58 2qamZ1 LEU 22 HG -0.09 -0.19 -0.43 -0.04 1.64 0.89 2qamZ1 LEU 22 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 2qamZ1 LEU 22 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 2qamZ1 ASN 23 H 0.00 0.28 -0.16 -0.55 8.53 8.11 2qamZ1 ASN 23 HA 0.00 0.17 0.85 -0.75 4.76 5.03 2qamZ1 ASN 23 HB2 0.01 -0.09 0.06 -0.04 2.88 2.82 2qamZ1 ASN 23 HB3 0.01 0.06 -0.03 -0.04 2.79 2.78 2qamZ1 ASN 23 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.92 2qamZ1 ASN 23 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2qamZ1 ALA 24 H 0.00 0.20 0.13 -0.55 8.40 8.19 2qamZ1 ALA 24 HA 0.00 -0.08 0.40 -0.75 4.34 3.91 2qamZ1 ALA 24 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 2qamZ1 THR 25 H -0.00 -0.00 0.11 -0.55 8.28 7.83 2qamZ1 THR 25 HA -0.01 0.09 0.49 -0.75 4.39 4.21 2qamZ1 THR 25 HB -0.02 0.05 0.08 -0.04 4.32 4.39 2qamZ1 THR 25 HG23 -0.01 0.09 0.12 -0.04 1.22 1.38 2qamZ1 LYS 26 H -0.01 0.13 0.15 -0.55 8.42 8.14 2qamZ1 LYS 26 HA -0.02 0.28 0.65 -0.75 4.32 4.48 2qamZ1 LYS 26 HB2 -0.01 0.04 0.13 -0.04 1.87 1.98 2qamZ1 LYS 26 HB3 -0.01 0.02 0.08 -0.04 1.79 1.83 2qamZ1 LYS 26 HG2 -0.00 -0.07 0.13 -0.04 1.46 1.48 2qamZ1 LYS 26 HG3 -0.00 0.05 0.05 -0.04 1.46 1.52 2qamZ1 LYS 26 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 2qamZ1 LYS 26 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 2qamZ1 LYS 26 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 2qamZ1 LYS 26 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2qamZ1 ARG 27 H -0.08 0.29 0.30 -0.55 8.46 8.42 2qamZ1 ARG 27 HA -0.10 0.23 1.01 -0.75 4.34 4.72 2qamZ1 ARG 27 HB2 -0.28 0.10 -0.11 -0.04 1.90 1.56 2qamZ1 ARG 27 HB3 -0.14 0.02 -0.05 -0.04 1.80 1.59 2qamZ1 ARG 27 HG2 -0.17 0.04 -0.52 -0.04 1.67 0.97 2qamZ1 ARG 27 HG3 -0.15 -0.03 -0.38 -0.04 1.67 1.06 2qamZ1 ARG 27 HD2 -0.54 -0.12 -0.31 -0.04 3.22 2.21 2qamZ1 ARG 27 HD3 -0.90 0.03 -0.30 -0.04 3.22 2.02 2qamZ1 ARG 28 H -0.19 -0.19 0.14 -0.55 8.46 7.65 2qamZ1 ARG 28 HA 0.03 -0.17 0.67 -0.75 4.34 4.11 2qamZ1 ARG 28 HB2 0.02 0.04 -0.04 -0.04 1.90 1.88 2qamZ1 ARG 28 HB3 -0.03 -0.11 -0.39 -0.04 1.80 1.22 2qamZ1 ARG 28 HG2 -0.06 0.10 0.20 -0.04 1.67 1.88 2qamZ1 ARG 28 HG3 0.00 0.06 -0.30 -0.04 1.67 1.40 2qamZ1 ARG 28 HD2 -0.02 -0.07 -0.08 -0.04 3.22 3.02 2qamZ1 ARG 28 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2qamZ1 PHE 29 H 0.42 0.40 0.17 -0.55 8.34 8.78 2qamZ1 PHE 29 HA -0.00 0.16 0.80 -0.75 4.62 4.82 2qamZ1 PHE 29 HB2 -0.00 -0.05 -0.01 -0.04 3.15 3.04 2qamZ1 PHE 29 HB3 -0.00 0.02 0.02 -0.04 3.06 3.05 2qamZ1 PHE 29 HD2 0.00 0.04 -0.15 -0.04 7.28 7.13 2qamZ1 PHE 29 HE2 0.00 -0.02 -0.15 -0.04 7.38 7.17 2qamZ1 PHE 29 HZ 0.00 0.04 -0.07 -0.04 7.32 7.25 2qamZ1 LEU 30 H 0.10 0.21 0.17 -0.55 8.37 8.31 2qamZ1 LEU 30 HA 0.06 0.14 0.97 -0.75 4.35 4.77 2qamZ1 LEU 30 HB2 0.01 0.07 0.04 -0.04 1.64 1.73 2qamZ1 LEU 30 HB3 0.02 0.03 -0.06 -0.04 1.64 1.59 2qamZ1 LEU 30 HG 0.02 0.04 0.05 -0.04 1.64 1.71 2qamZ1 LEU 30 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 2qamZ1 LEU 30 HD23 0.01 -0.04 0.02 -0.04 0.89 0.83 2qamZ1 PRO 31 HA 0.01 -0.01 0.34 -0.51 4.44 4.26 2qamZ1 PRO 31 HB2 -0.01 0.03 -0.13 -0.04 2.28 2.13 2qamZ1 PRO 31 HB3 0.00 -0.18 0.10 -0.04 2.02 1.91 2qamZ1 PRO 31 HG2 0.01 0.48 0.04 -0.04 2.03 2.52 2qamZ1 PRO 31 HG3 0.01 -0.02 -0.14 -0.04 2.03 1.84 2qamZ1 PRO 31 HD2 0.01 0.20 0.10 -0.04 3.68 3.95 2qamZ1 PRO 31 HD3 0.03 0.12 0.02 -0.04 3.65 3.78 2qamZ1 ASN 32 H -0.01 -0.05 0.16 -0.55 8.53 8.07 2qamZ1 ASN 32 HA -0.06 0.24 0.63 -0.75 4.76 4.81 2qamZ1 ASN 32 HB2 0.01 -0.00 0.21 -0.04 2.88 3.06 2qamZ1 ASN 32 HB3 -0.02 -0.49 0.28 -0.04 2.79 2.53 2qamZ1 ASN 32 HD21 0.10 0.06 0.02 -0.04 7.03 7.17 2qamZ1 ASN 32 HD22 0.06 -0.07 0.05 -0.04 7.74 7.73 2qamZ1 LEU 33 H -0.06 -0.30 0.23 -0.55 8.37 7.69 2qamZ1 LEU 33 HA -0.04 0.10 0.55 -0.75 4.35 4.20 2qamZ1 LEU 33 HB2 -0.10 0.22 -0.13 -0.04 1.64 1.58 2qamZ1 LEU 33 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.52 2qamZ1 LEU 33 HG -0.03 -0.25 -0.21 -0.04 1.64 1.11 2qamZ1 LEU 33 HD13 -0.04 0.06 -0.60 -0.04 0.93 0.32 2qamZ1 LEU 33 HD23 0.00 0.04 -0.47 -0.04 0.89 0.42 2qamZ1 HIS 34 H 0.05 0.19 0.21 -0.55 8.41 8.31 2qamZ1 HIS 34 HA 0.02 0.19 0.51 -0.75 4.63 4.59 2qamZ1 HIS 34 HB2 0.04 -0.12 -0.19 -0.04 3.26 2.95 2qamZ1 HIS 34 HB3 0.03 0.04 0.06 -0.04 3.20 3.28 2qamZ1 HIS 34 HD2 0.02 -0.23 -0.25 -0.04 6.97 6.47 2qamZ1 HIS 34 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2qamZ1 SER 35 H 0.08 -0.03 0.11 -0.55 8.46 8.07 2qamZ1 SER 35 HA 0.09 0.15 0.72 -0.75 4.49 4.69 2qamZ1 SER 35 HB2 0.04 0.00 -0.03 -0.04 3.95 3.92 2qamZ1 SER 35 HB3 0.04 -0.05 -0.03 -0.04 3.93 3.85 2qamZ1 HIS 36 H 0.18 0.03 0.22 -0.55 8.41 8.29 2qamZ1 HIS 36 HA -0.13 0.28 0.76 -0.75 4.63 4.78 2qamZ1 HIS 36 HB2 -0.11 -0.03 -0.08 -0.04 3.26 3.00 2qamZ1 HIS 36 HB3 -0.41 -0.11 -0.02 -0.04 3.20 2.62 2qamZ1 HIS 36 HD2 -0.17 0.07 -0.03 -0.04 6.97 6.80 2qamZ1 HIS 36 HE1 -0.28 0.02 -0.02 -0.04 7.75 7.43 2qamZ1 ARG 37 H -1.34 0.19 0.12 -0.55 8.46 6.88 2qamZ1 ARG 37 HA -0.24 0.14 0.79 -0.75 4.34 4.28 2qamZ1 ARG 37 HB2 -0.52 -0.01 0.14 -0.04 1.90 1.47 2qamZ1 ARG 37 HB3 -0.65 -0.02 0.12 -0.04 1.80 1.21 2qamZ1 ARG 37 HG2 -0.27 0.01 -0.03 -0.04 1.67 1.34 2qamZ1 ARG 37 HG3 -0.40 -0.01 -0.00 -0.04 1.67 1.21 2qamZ1 ARG 37 HD2 -1.38 -0.06 -0.17 -0.04 3.22 1.57 2qamZ1 ARG 37 HD3 -0.34 0.22 -0.14 -0.04 3.22 2.91 2qamZ1 PHE 38 H 0.19 0.55 0.30 -0.55 8.34 8.84 2qamZ1 PHE 38 HA 0.31 0.13 0.84 -0.75 4.62 5.15 2qamZ1 PHE 38 HB2 0.16 0.10 0.04 -0.04 3.15 3.41 2qamZ1 PHE 38 HB3 0.18 -0.06 -0.07 -0.04 3.06 3.07 2qamZ1 PHE 38 HD2 0.17 0.02 -0.04 -0.04 7.28 7.38 2qamZ1 PHE 38 HE2 0.06 -0.04 -0.06 -0.04 7.38 7.31 2qamZ1 PHE 38 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.12 2qamZ1 TRP 39 H 0.63 0.17 0.08 -0.55 7.97 8.30 2qamZ1 TRP 39 HA 0.24 0.24 0.95 -0.75 4.62 5.30 2qamZ1 TRP 39 HB2 0.20 0.07 -0.01 -0.04 3.23 3.46 2qamZ1 TRP 39 HB3 0.14 -0.00 0.19 -0.04 3.23 3.52 2qamZ1 TRP 39 HD1 -0.02 0.02 0.00 -0.04 7.22 7.18 2qamZ1 TRP 39 HE1 -0.08 0.04 -0.02 -0.04 10.20 10.10 2qamZ1 TRP 39 HE3 -0.55 0.06 -0.20 -0.04 7.59 6.86 2qamZ1 TRP 39 HZ2 -0.12 0.05 -0.03 -0.04 7.44 7.31 2qamZ1 TRP 39 HZ3 -0.21 -0.05 -0.52 -0.04 7.13 6.31 2qamZ1 TRP 39 HH2 -0.13 0.19 -0.15 -0.04 7.19 7.05 2qamZ1 VAL 40 H 0.02 0.37 0.12 -0.55 8.24 8.20 2qamZ1 VAL 40 HA -0.11 0.04 0.31 -0.75 4.13 3.62 2qamZ1 VAL 40 HB -0.14 -0.03 0.04 -0.04 2.12 1.95 2qamZ1 VAL 40 HG13 0.05 0.04 0.02 -0.04 0.97 1.04 2qamZ1 VAL 40 HG23 -0.31 0.21 -0.03 -0.04 0.95 0.78 2qamZ1 GLU 41 H -1.63 0.18 -0.38 -0.55 8.60 6.22 2qamZ1 GLU 41 HA -1.51 0.07 0.30 -0.75 4.29 2.39 2qamZ1 GLU 41 HB2 -0.45 0.15 -0.28 -0.04 2.09 1.48 2qamZ1 GLU 41 HB3 -0.25 0.03 0.27 -0.04 1.99 1.99 2qamZ1 GLU 41 HG2 0.21 -0.01 0.00 -0.04 2.34 2.51 2qamZ1 GLU 41 HG3 0.04 0.01 -0.01 -0.04 2.34 2.35 2qamZ1 SER 42 H -0.25 0.71 0.27 -0.55 8.46 8.64 2qamZ1 SER 42 HA -0.12 0.10 0.40 -0.75 4.49 4.12 2qamZ1 SER 42 HB2 -0.08 0.04 0.06 -0.04 3.95 3.93 2qamZ1 SER 42 HB3 -0.10 0.02 0.17 -0.04 3.93 3.98 2qamZ1 GLU 43 H -0.22 0.01 -0.40 -0.55 8.60 7.45 2qamZ1 GLU 43 HA -0.08 0.21 0.52 -0.75 4.29 4.19 2qamZ1 GLU 43 HB2 -0.04 0.03 0.01 -0.04 2.09 2.05 2qamZ1 GLU 43 HB3 -0.09 -0.16 -0.04 -0.04 1.99 1.66 2qamZ1 GLU 43 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.29 2qamZ1 GLU 43 HG3 -0.02 0.08 0.06 -0.04 2.34 2.42 2qamZ1 LYS 44 H -0.41 0.18 -0.95 -0.55 8.42 6.69 2qamZ1 LYS 44 HA -0.63 0.01 0.25 -0.75 4.32 3.20 2qamZ1 LYS 44 HB2 -0.08 0.05 -0.44 -0.04 1.87 1.36 2qamZ1 LYS 44 HB3 -0.00 0.02 0.15 -0.04 1.79 1.91 2qamZ1 LYS 44 HG2 0.05 -0.02 0.01 -0.04 1.46 1.47 2qamZ1 LYS 44 HG3 0.18 -0.06 0.08 -0.04 1.46 1.62 2qamZ1 LYS 44 HD2 -0.10 0.11 0.10 -0.04 1.69 1.76 2qamZ1 LYS 44 HD3 -0.04 0.05 -0.00 -0.04 1.68 1.65 2qamZ1 LYS 44 HE2 0.07 -0.02 0.00 -0.04 2.99 3.00 2qamZ1 LYS 44 HE3 0.20 -0.05 0.01 -0.04 2.99 3.11 2qamZ1 ARG 45 H -0.40 -0.11 -0.42 -0.55 8.46 6.97 2qamZ1 ARG 45 HA 0.20 0.28 0.92 -0.75 4.34 4.99 2qamZ1 ARG 45 HB2 0.03 0.21 -0.13 -0.04 1.90 1.97 2qamZ1 ARG 45 HB3 0.04 -0.12 -0.06 -0.04 1.80 1.62 2qamZ1 ARG 45 HG2 0.18 -0.09 -0.21 -0.04 1.67 1.52 2qamZ1 ARG 45 HG3 0.16 0.02 0.04 -0.04 1.67 1.85 2qamZ1 ARG 45 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 2qamZ1 ARG 45 HD3 0.04 0.08 -0.03 -0.04 3.22 3.27 2qamZ1 PHE 46 H 0.43 0.23 0.05 -0.55 8.34 8.50 2qamZ1 PHE 46 HA 0.54 0.21 0.92 -0.75 4.62 5.53 2qamZ1 PHE 46 HB2 0.27 -0.02 0.10 -0.04 3.15 3.46 2qamZ1 PHE 46 HB3 0.15 0.01 0.22 -0.04 3.06 3.40 2qamZ1 PHE 46 HD2 0.20 0.21 -0.14 -0.04 7.28 7.51 2qamZ1 PHE 46 HE2 -0.01 -0.02 -0.16 -0.04 7.38 7.14 2qamZ1 PHE 46 HZ -0.18 -0.00 -0.06 -0.04 7.32 7.03 2qamZ1 VAL 47 H 0.32 0.05 -0.21 -0.55 8.24 7.85 2qamZ1 VAL 47 HA 0.21 0.05 0.44 -0.75 4.13 4.07 2qamZ1 VAL 47 HB 0.31 0.00 0.03 -0.04 2.12 2.42 2qamZ1 VAL 47 HG13 0.27 0.01 -0.04 -0.04 0.97 1.17 2qamZ1 VAL 47 HG23 0.21 -0.02 -0.13 -0.04 0.95 0.97 2qamZ1 THR 48 H 0.15 0.18 0.25 -0.55 8.28 8.31 2qamZ1 THR 48 HA 0.15 0.13 1.19 -0.75 4.39 5.10 2qamZ1 THR 48 HB -0.03 0.01 0.02 -0.04 4.32 4.28 2qamZ1 THR 48 HG23 0.05 -0.02 0.09 -0.04 1.22 1.30 2qamZ1 LEU 49 H 0.26 0.40 0.30 -0.55 8.37 8.78 2qamZ1 LEU 49 HA 0.12 0.24 0.97 -0.75 4.35 4.93 2qamZ1 LEU 49 HB2 0.27 -0.06 0.05 -0.04 1.64 1.85 2qamZ1 LEU 49 HB3 0.11 -0.02 0.04 -0.04 1.64 1.73 2qamZ1 LEU 49 HG 0.16 -0.04 -0.39 -0.04 1.64 1.34 2qamZ1 LEU 49 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.72 2qamZ1 LEU 49 HD23 0.09 0.05 -0.07 -0.04 0.89 0.93 2qamZ1 ARG 50 H 0.08 0.22 0.11 -0.55 8.46 8.32 2qamZ1 ARG 50 HA 0.07 0.07 0.66 -0.75 4.34 4.38 2qamZ1 ARG 50 HB2 0.05 0.03 0.12 -0.04 1.90 2.06 2qamZ1 ARG 50 HB3 0.04 0.06 0.11 -0.04 1.80 1.97 2qamZ1 ARG 50 HG2 0.02 0.02 0.05 -0.04 1.67 1.73 2qamZ1 ARG 50 HG3 0.02 -0.05 0.09 -0.04 1.67 1.69 2qamZ1 ARG 50 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 2qamZ1 ARG 50 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2qamZ1 VAL 51 H 0.18 0.14 -0.83 -0.55 8.24 7.18 2qamZ1 VAL 51 HA 0.09 0.15 0.42 -0.75 4.13 4.04 2qamZ1 VAL 51 HB 0.30 -0.04 -0.04 -0.04 2.12 2.30 2qamZ1 VAL 51 HG13 0.14 0.02 -0.20 -0.04 0.97 0.89 2qamZ1 VAL 51 HG23 0.31 0.00 -0.04 -0.04 0.95 1.19 2qamZ1 SER 52 H 0.05 0.14 0.25 -0.55 8.46 8.35 2qamZ1 SER 52 HA 0.03 0.12 1.02 -0.75 4.49 4.91 2qamZ1 SER 52 HB2 0.00 -0.08 0.23 -0.04 3.95 4.05 2qamZ1 SER 52 HB3 -0.00 0.22 0.09 -0.04 3.93 4.19 2qamZ1 ALA 53 H 0.06 0.11 0.18 -0.55 8.40 8.20 2qamZ1 ALA 53 HA 0.07 0.06 0.34 -0.75 4.34 4.05 2qamZ1 ALA 53 HB3 0.06 0.06 0.11 -0.04 1.41 1.61 2qamZ1 LYS 54 H 0.03 0.21 0.16 -0.55 8.42 8.27 2qamZ1 LYS 54 HA 0.01 0.09 0.45 -0.75 4.32 4.12 2qamZ1 LYS 54 HB2 0.01 0.04 -0.05 -0.04 1.87 1.83 2qamZ1 LYS 54 HB3 0.01 0.27 0.13 -0.04 1.79 2.16 2qamZ1 LYS 54 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.37 2qamZ1 LYS 54 HG3 0.00 0.06 -0.01 -0.04 1.46 1.47 2qamZ1 LYS 54 HD2 0.00 0.03 -0.01 -0.04 1.69 1.66 2qamZ1 LYS 54 HD3 0.00 -0.05 -0.43 -0.04 1.68 1.17 2qamZ1 LYS 54 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2qamZ1 LYS 54 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2qamZ1 GLY 55 H 0.02 1.01 -0.10 -0.55 8.43 8.82 2qamZ1 GLY 55 HA2 0.00 0.08 0.40 -0.51 4.01 3.98 2qamZ1 GLY 55 HA3 0.01 -0.02 0.34 -0.51 4.01 3.84 2qamZ1 MET 56 H 0.04 0.06 -0.70 -0.55 8.47 7.32 2qamZ1 MET 56 HA 0.08 0.09 0.49 -0.75 4.52 4.42 2qamZ1 MET 56 HB2 0.07 0.01 -0.20 -0.04 2.15 1.99 2qamZ1 MET 56 HB3 0.05 0.05 -0.16 -0.04 2.03 1.92 2qamZ1 MET 56 HG2 0.15 0.04 -0.08 -0.04 2.63 2.70 2qamZ1 MET 56 HG3 0.31 -0.04 -0.10 -0.04 2.56 2.70 2qamZ1 MET 56 HE3 -0.35 0.02 -0.09 -0.04 2.10 1.64 2qamZ1 ARG 57 H 0.02 0.09 -0.22 -0.55 8.46 7.79 2qamZ1 ARG 57 HA 0.01 0.08 0.36 -0.75 4.34 4.03 2qamZ1 ARG 57 HB2 0.01 0.23 0.17 -0.04 1.90 2.27 2qamZ1 ARG 57 HB3 0.00 0.06 0.02 -0.04 1.80 1.84 2qamZ1 ARG 57 HG2 0.01 0.09 0.04 -0.04 1.67 1.76 2qamZ1 ARG 57 HG3 0.01 -0.16 0.06 -0.04 1.67 1.54 2qamZ1 ARG 57 HD2 0.01 0.04 0.06 -0.04 3.22 3.28 2qamZ1 ARG 57 HD3 0.01 -0.20 0.18 -0.04 3.22 3.16 2qamZ1 VAL 58 H -0.01 0.20 -0.63 -0.55 8.24 7.25 2qamZ1 VAL 58 HA -0.02 0.11 0.36 -0.75 4.13 3.83 2qamZ1 VAL 58 HB -0.03 0.23 0.10 -0.04 2.12 2.38 2qamZ1 VAL 58 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 2qamZ1 VAL 58 HG23 -0.01 0.04 0.00 -0.04 0.95 0.93 2qamZ1 ILE 59 H -0.06 0.29 -0.16 -0.55 8.25 7.77 2qamZ1 ILE 59 HA -0.12 -0.05 0.25 -0.75 4.18 3.51 2qamZ1 ILE 59 HB -0.14 0.12 -0.01 -0.04 1.89 1.81 2qamZ1 ILE 59 HG12 -0.09 0.08 0.23 -0.04 1.49 1.67 2qamZ1 ILE 59 HG13 -0.38 -0.05 0.06 -0.04 1.21 0.80 2qamZ1 ILE 59 HG23 -0.44 -0.02 -0.04 -0.04 0.93 0.39 2qamZ1 ILE 59 HD13 -0.18 -0.02 0.02 -0.04 0.88 0.65 2qamZ1 ASP 60 H -0.01 0.35 -0.42 -0.55 8.40 7.77 2qamZ1 ASP 60 HA 0.01 0.03 0.39 -0.75 4.63 4.31 2qamZ1 ASP 60 HB2 0.02 0.08 0.00 -0.04 2.71 2.76 2qamZ1 ASP 60 HB3 0.03 -0.00 0.11 -0.04 2.70 2.79 2qamZ1 LYS 61 H -0.02 0.33 -0.80 -0.55 8.42 7.38 2qamZ1 LYS 61 HA -0.01 0.15 0.93 -0.75 4.32 4.64 2qamZ1 LYS 61 HB2 -0.01 -0.01 0.01 -0.04 1.87 1.82 2qamZ1 LYS 61 HB3 -0.02 -0.01 0.25 -0.04 1.79 1.97 2qamZ1 LYS 61 HG2 -0.01 -0.08 -0.06 -0.04 1.46 1.26 2qamZ1 LYS 61 HG3 -0.01 0.03 -0.40 -0.04 1.46 1.04 2qamZ1 LYS 61 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 2qamZ1 LYS 61 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 2qamZ1 LYS 61 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2qamZ1 LYS 61 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2qamZ1 LYS 62 H -0.03 0.66 0.22 -0.55 8.42 8.71 2qamZ1 LYS 62 HA -0.03 0.17 0.79 -0.75 4.32 4.50 2qamZ1 LYS 62 HB2 -0.05 -0.06 0.09 -0.04 1.87 1.81 2qamZ1 LYS 62 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.64 2qamZ1 LYS 62 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.41 2qamZ1 LYS 62 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.30 2qamZ1 LYS 62 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 2qamZ1 LYS 62 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.50 2qamZ1 LYS 62 HE2 -0.04 -0.02 -0.09 -0.04 2.99 2.80 2qamZ1 LYS 62 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 2qamZ1 GLY 63 H -0.06 0.11 0.11 -0.55 8.43 8.04 2qamZ1 GLY 63 HA2 -0.05 0.14 0.41 -0.51 4.01 4.01 2qamZ1 GLY 63 HA3 -0.05 0.10 0.71 -0.51 4.01 4.26 2qamZ1 ILE 64 H -0.07 0.32 0.18 -0.55 8.25 8.14 2qamZ1 ILE 64 HA -0.21 0.04 0.41 -0.75 4.18 3.66 2qamZ1 ILE 64 HB -0.07 0.08 0.06 -0.04 1.89 1.92 2qamZ1 ILE 64 HG12 0.06 0.04 -0.02 -0.04 1.49 1.53 2qamZ1 ILE 64 HG13 -0.14 -0.04 -0.00 -0.04 1.21 0.99 2qamZ1 ILE 64 HG23 -0.13 -0.00 -0.06 -0.04 0.93 0.70 2qamZ1 ILE 64 HD13 -0.00 0.00 0.07 -0.04 0.88 0.91 2qamZ1 ASP 65 H -0.09 0.04 -0.37 -0.55 8.40 7.44 2qamZ1 ASP 65 HA -0.12 0.19 0.75 -0.75 4.63 4.69 2qamZ1 ASP 65 HB2 -0.06 0.00 0.05 -0.04 2.71 2.66 2qamZ1 ASP 65 HB3 -0.06 0.09 -0.01 -0.04 2.70 2.67 2qamZ1 THR 66 H -0.08 -0.04 -0.16 -0.55 8.28 7.46 2qamZ1 THR 66 HA -0.05 0.13 0.44 -0.75 4.39 4.16 2qamZ1 THR 66 HB -0.06 -0.01 -0.18 -0.04 4.32 4.04 2qamZ1 THR 66 HG23 -0.04 0.02 0.00 -0.04 1.22 1.17 2qamZ1 VAL 67 H -0.11 0.84 -0.06 -0.55 8.24 8.35 2qamZ1 VAL 67 HA -0.09 0.06 0.41 -0.75 4.13 3.76 2qamZ1 VAL 67 HB -0.19 -0.00 0.10 -0.04 2.12 1.99 2qamZ1 VAL 67 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.60 2qamZ1 VAL 67 HG23 -0.12 -0.00 -0.04 -0.04 0.95 0.74 2qamZ1 LEU 68 H -0.20 0.26 -0.27 -0.55 8.37 7.61 2qamZ1 LEU 68 HA -0.37 -0.00 0.28 -0.75 4.35 3.51 2qamZ1 LEU 68 HB2 -0.26 -0.01 0.17 -0.04 1.64 1.50 2qamZ1 LEU 68 HB3 -0.64 0.02 0.07 -0.04 1.64 1.04 2qamZ1 LEU 68 HG -0.34 0.09 0.14 -0.04 1.64 1.49 2qamZ1 LEU 68 HD13 -0.27 -0.04 0.02 -0.04 0.93 0.60 2qamZ1 LEU 68 HD23 -1.08 -0.02 -0.03 -0.04 0.89 -0.29 2qamZ1 ALA 69 H -0.11 -0.04 -1.12 -0.55 8.40 6.60 2qamZ1 ALA 69 HA -0.03 -0.04 0.42 -0.75 4.34 3.94 2qamZ1 ALA 69 HB3 -0.04 0.09 0.17 -0.04 1.41 1.59 2qamZ1 GLU 70 H -0.06 0.33 -0.11 -0.55 8.60 8.22 2qamZ1 GLU 70 HA -0.02 -0.01 0.45 -0.75 4.29 3.97 2qamZ1 GLU 70 HB2 -0.04 0.04 0.14 -0.04 2.09 2.19 2qamZ1 GLU 70 HB3 -0.02 -0.08 0.18 -0.04 1.99 2.03 2qamZ1 GLU 70 HG2 -0.03 -0.05 0.08 -0.04 2.34 2.30 2qamZ1 GLU 70 HG3 -0.05 0.38 0.30 -0.04 2.34 2.93 2qamZ1 LEU 71 H -0.02 0.12 0.10 -0.55 8.37 8.03 2qamZ1 LEU 71 HA 0.00 0.00 0.39 -0.75 4.35 3.99 2qamZ1 LEU 71 HB2 -0.07 0.00 -0.31 -0.04 1.64 1.23 2qamZ1 LEU 71 HB3 -0.08 0.28 0.19 -0.04 1.64 1.99 2qamZ1 LEU 71 HG -0.06 -0.09 -0.15 -0.04 1.64 1.30 2qamZ1 LEU 71 HD13 0.11 -0.03 -0.37 -0.04 0.93 0.60 2qamZ1 LEU 71 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 2qamZ1 ARG 72 H 0.02 1.24 0.18 -0.55 8.46 9.35 2qamZ1 ARG 72 HA 0.13 0.18 0.52 -0.75 4.34 4.41 2qamZ1 ARG 72 HB2 0.21 -0.03 0.15 -0.04 1.90 2.19 2qamZ1 ARG 72 HB3 0.29 0.07 0.21 -0.04 1.80 2.32 2qamZ1 ARG 72 HG2 0.06 0.48 0.15 -0.04 1.67 2.31 2qamZ1 ARG 72 HG3 0.07 -0.12 -0.35 -0.04 1.67 1.22 2qamZ1 ARG 72 HD2 0.07 -0.10 0.01 -0.04 3.22 3.16 2qamZ1 ARG 72 HD3 0.17 -0.07 0.04 -0.04 3.22 3.32 2qamZ1 ALA 73 H 0.02 0.05 -0.60 -0.55 8.40 7.32 2qamZ1 ALA 73 HA 0.02 0.14 0.49 -0.75 4.34 4.24 2qamZ1 ALA 73 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2qamZ1 ARG 74 H 0.01 -0.06 -0.23 -0.55 8.46 7.64 2qamZ1 ARG 74 HA 0.01 0.07 0.36 -0.75 4.34 4.03 2qamZ1 ARG 74 HB2 0.01 0.02 0.07 -0.04 1.90 1.95 2qamZ1 ARG 74 HB3 0.00 -0.12 0.08 -0.04 1.80 1.73 2qamZ1 ARG 74 HG2 0.02 0.23 0.04 -0.04 1.67 1.92 2qamZ1 ARG 74 HG3 0.02 0.07 -0.44 -0.04 1.67 1.27 2qamZ1 ARG 74 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2qamZ1 ARG 74 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2qamZ1 GLY 75 H 0.03 0.00 -1.01 -0.55 8.43 6.91 2qamZ1 GLY 75 HA2 0.03 0.15 0.21 -0.51 4.01 3.88 2qamZ1 GLY 75 HA3 0.02 0.07 0.65 -0.51 4.01 4.23 2qamZ1 GLU 76 H 0.05 0.65 0.20 -0.55 8.60 8.95 2qamZ1 GLU 76 HA 0.04 0.08 0.57 -0.75 4.29 4.21 2qamZ1 GLU 76 HB2 0.03 -0.05 0.05 -0.04 2.09 2.08 2qamZ1 GLU 76 HB3 0.07 -0.01 -0.13 -0.04 1.99 1.88 2qamZ1 GLU 76 HG2 0.06 -0.05 -0.05 -0.04 2.34 2.26 2qamZ1 GLU 76 HG3 0.05 -0.18 0.15 -0.04 2.34 2.31 2qamZ1 LYS 77 H 0.06 -0.01 0.06 -0.55 8.42 7.98 2qamZ1 LYS 77 HA 0.03 0.16 0.35 -0.75 4.32 4.10 2qamZ1 LYS 77 HB2 0.04 -0.02 0.18 -0.04 1.87 2.03 2qamZ1 LYS 77 HB3 0.04 0.05 0.14 -0.04 1.79 1.98 2qamZ1 LYS 77 HG2 0.05 0.04 0.09 -0.04 1.46 1.60 2qamZ1 LYS 77 HG3 0.10 0.04 0.01 -0.04 1.46 1.57 2qamZ1 LYS 77 HD2 0.09 -0.19 0.14 -0.04 1.69 1.69 2qamZ1 LYS 77 HD3 0.05 0.09 0.08 -0.04 1.68 1.86 2qamZ1 LYS 77 HE2 0.10 -0.04 0.05 -0.04 2.99 3.06 2qamZ1 LYS 77 HE3 0.09 0.12 0.12 -0.04 2.99 3.27 2qamZ1 TYR 78 H 0.11 0.02 0.04 -0.55 8.29 7.91 2qamZ1 TYR 78 HA 0.04 0.03 0.18 -0.75 4.56 4.05 2qamZ1 TYR 78 HB2 0.03 -0.09 -0.10 -0.04 3.06 2.86 2qamZ1 TYR 78 HB3 0.01 0.18 -0.65 -0.04 2.98 2.49 2qamZ1 TYR 78 HD2 0.02 0.02 0.02 -0.04 7.15 7.18 2qamZ1 TYR 78 HE2 -0.00 -0.00 0.03 -0.04 6.85 6.83