============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 6 0.900 -5.031 -7.591 -5.207 -99.200 -91.000 TYR 11 0.840 4.025 0.641 7.675 -99.200 -91.000 TYR 26 0.840 8.774 -4.692 5.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA5 ALA 1 HA -0.01 -0.11 0.19 -0.75 4.34 3.65 1x5vA5 ALA 1 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 1x5vA5 CYS 2 H -0.02 0.06 0.07 -0.55 8.50 8.06 1x5vA5 CYS 2 HA -0.02 0.35 0.92 -0.75 4.58 5.07 1x5vA5 CYS 2 HB2 -0.02 -0.00 0.06 -0.04 2.97 2.97 1x5vA5 CYS 2 HB3 -0.02 -0.07 0.10 -0.04 2.97 2.93 1x5vA5 GLY 3 H -0.03 0.98 0.37 -0.55 8.43 9.21 1x5vA5 GLY 3 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 1x5vA5 GLY 3 HA3 -0.03 0.01 0.24 -0.51 4.01 3.71 1x5vA5 ILE 4 H -0.06 0.12 0.22 -0.55 8.25 7.98 1x5vA5 ILE 4 HA -0.09 0.18 0.65 -0.75 4.18 4.17 1x5vA5 ILE 4 HB -0.25 -0.11 0.10 -0.04 1.89 1.59 1x5vA5 ILE 4 HG12 -0.09 0.05 0.08 -0.04 1.49 1.49 1x5vA5 ILE 4 HG13 -0.24 -0.18 -0.34 -0.04 1.21 0.41 1x5vA5 ILE 4 HG23 -0.08 0.07 0.03 -0.04 0.93 0.90 1x5vA5 ILE 4 HD13 -0.14 0.03 -0.05 -0.04 0.88 0.68 1x5vA5 LEU 5 H -0.18 0.19 0.09 -0.55 8.37 7.92 1x5vA5 LEU 5 HA -0.05 0.03 -0.08 -0.75 4.35 3.50 1x5vA5 LEU 5 HB2 -0.01 -0.09 0.21 -0.04 1.64 1.70 1x5vA5 LEU 5 HB3 -0.05 0.04 0.09 -0.04 1.64 1.67 1x5vA5 LEU 5 HG -0.26 -0.06 -0.01 -0.04 1.64 1.26 1x5vA5 LEU 5 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 1x5vA5 LEU 5 HD23 -0.04 0.01 0.02 -0.04 0.89 0.84 1x5vA5 HIS 6 H -0.31 -0.11 -1.02 -0.55 8.41 6.42 1x5vA5 HIS 6 HA 0.00 0.37 0.39 -0.75 4.63 4.64 1x5vA5 HIS 6 HB2 0.00 -0.03 0.18 -0.04 3.26 3.37 1x5vA5 HIS 6 HB3 0.00 0.13 0.09 -0.04 3.20 3.38 1x5vA5 HIS 6 HD2 0.00 0.03 -0.12 -0.04 6.97 6.83 1x5vA5 HIS 6 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 1x5vA5 ASP 7 H -0.01 0.62 0.12 -0.55 8.40 8.58 1x5vA5 ASP 7 HA 0.06 0.13 0.98 -0.75 4.63 5.04 1x5vA5 ASP 7 HB2 -0.05 -0.16 0.13 -0.04 2.71 2.60 1x5vA5 ASP 7 HB3 -0.03 0.02 0.17 -0.04 2.70 2.81 1x5vA5 ASN 8 H 0.03 0.13 0.19 -0.55 8.53 8.33 1x5vA5 ASN 8 HA 0.00 0.21 0.68 -0.75 4.76 4.90 1x5vA5 ASN 8 HB2 -0.01 0.08 0.13 -0.04 2.88 3.04 1x5vA5 ASN 8 HB3 0.01 -0.03 0.19 -0.04 2.79 2.92 1x5vA5 ASN 8 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.96 1x5vA5 ASN 8 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1x5vA5 CYS 9 H -0.03 0.43 -0.31 -0.55 8.50 8.04 1x5vA5 CYS 9 HA -0.05 0.01 0.40 -0.75 4.58 4.18 1x5vA5 CYS 9 HB2 -0.05 0.04 0.02 -0.04 2.97 2.95 1x5vA5 CYS 9 HB3 -0.03 0.17 -0.13 -0.04 2.97 2.94 1x5vA5 VAL 10 H -0.10 0.18 0.07 -0.55 8.24 7.85 1x5vA5 VAL 10 HA -0.35 0.02 0.67 -0.75 4.13 3.71 1x5vA5 VAL 10 HB -0.31 -0.00 -0.04 -0.04 2.12 1.73 1x5vA5 VAL 10 HG13 -0.28 0.02 -0.05 -0.04 0.97 0.61 1x5vA5 VAL 10 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.78 1x5vA5 TYR 11 H -0.05 0.10 -0.00 -0.55 8.29 7.78 1x5vA5 TYR 11 HA 0.04 0.20 0.14 -0.75 4.56 4.19 1x5vA5 TYR 11 HB2 0.26 -0.11 0.02 -0.04 3.06 3.20 1x5vA5 TYR 11 HB3 0.34 -0.01 0.20 -0.04 2.98 3.48 1x5vA5 TYR 11 HD2 0.08 -0.13 0.08 -0.04 7.15 7.15 1x5vA5 TYR 11 HE2 0.04 -0.02 0.01 -0.04 6.85 6.83 1x5vA5 VAL 12 H -0.07 0.68 0.15 -0.55 8.24 8.46 1x5vA5 VAL 12 HA 0.05 0.15 0.71 -0.75 4.13 4.29 1x5vA5 VAL 12 HB 0.04 0.03 -0.21 -0.04 2.12 1.94 1x5vA5 VAL 12 HG13 -0.02 0.07 -0.06 -0.04 0.97 0.92 1x5vA5 VAL 12 HG23 0.01 -0.07 -0.05 -0.04 0.95 0.80 1x5vA5 PRO 13 HA -0.11 0.09 0.42 -0.51 4.44 4.32 1x5vA5 PRO 13 HB2 -0.04 0.03 0.02 -0.04 2.28 2.24 1x5vA5 PRO 13 HB3 -0.09 0.06 0.09 -0.04 2.02 2.03 1x5vA5 PRO 13 HG2 -0.03 0.06 0.04 -0.04 2.03 2.06 1x5vA5 PRO 13 HG3 -0.34 0.07 0.02 -0.04 2.03 1.74 1x5vA5 PRO 13 HD2 0.02 0.08 0.12 -0.04 3.68 3.85 1x5vA5 PRO 13 HD3 -0.14 0.20 -0.31 -0.04 3.65 3.36 1x5vA5 ALA 14 H -0.01 0.12 -0.16 -0.55 8.40 7.80 1x5vA5 ALA 14 HA -0.01 0.06 0.34 -0.75 4.34 3.98 1x5vA5 ALA 14 HB3 0.01 0.00 0.04 -0.04 1.41 1.41 1x5vA5 GLN 15 H -0.02 0.10 -0.65 -0.55 8.47 7.35 1x5vA5 GLN 15 HA -0.02 0.20 0.79 -0.75 4.36 4.59 1x5vA5 GLN 15 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 1x5vA5 GLN 15 HB3 -0.01 0.01 0.13 -0.04 2.02 2.10 1x5vA5 GLN 15 HG2 -0.01 0.08 -0.15 -0.04 2.40 2.29 1x5vA5 GLN 15 HG3 -0.00 -0.14 -0.29 -0.04 2.39 1.92 1x5vA5 GLN 15 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.94 1x5vA5 GLN 15 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1x5vA5 ASN 16 H -0.03 0.45 -0.34 -0.55 8.53 8.06 1x5vA5 ASN 16 HA -0.05 0.07 0.59 -0.75 4.76 4.61 1x5vA5 ASN 16 HB2 -0.07 -0.11 0.24 -0.04 2.88 2.90 1x5vA5 ASN 16 HB3 -0.05 0.06 0.23 -0.04 2.79 2.99 1x5vA5 ASN 16 HD21 -0.11 -0.02 0.02 -0.04 7.03 6.88 1x5vA5 ASN 16 HD22 -0.07 -0.01 0.00 -0.04 7.74 7.62 1x5vA5 PRO 17 HA -0.02 0.16 0.66 -0.51 4.44 4.72 1x5vA5 PRO 17 HB2 -0.02 0.07 0.19 -0.04 2.28 2.47 1x5vA5 PRO 17 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 1x5vA5 PRO 17 HG2 -0.03 -0.04 0.02 -0.04 2.03 1.94 1x5vA5 PRO 17 HG3 -0.03 0.04 0.13 -0.04 2.03 2.13 1x5vA5 PRO 17 HD2 -0.04 -0.03 0.19 -0.04 3.68 3.76 1x5vA5 PRO 17 HD3 -0.04 0.38 0.45 -0.04 3.65 4.40 1x5vA5 CYS 18 H -0.04 0.08 -0.35 -0.55 8.50 7.64 1x5vA5 CYS 18 HA -0.03 -0.06 0.70 -0.75 4.58 4.43 1x5vA5 CYS 18 HB2 -0.04 -0.05 -0.05 -0.04 2.97 2.78 1x5vA5 CYS 18 HB3 -0.04 0.10 -0.10 -0.04 2.97 2.88 1x5vA5 CYS 19 H -0.04 0.68 0.19 -0.55 8.50 8.79 1x5vA5 CYS 19 HA -0.02 0.00 0.39 -0.75 4.58 4.20 1x5vA5 CYS 19 HB2 -0.03 -0.02 0.05 -0.04 2.97 2.92 1x5vA5 CYS 19 HB3 -0.03 -0.01 0.03 -0.04 2.97 2.92 1x5vA5 ARG 20 H -0.02 0.08 0.17 -0.55 8.46 8.14 1x5vA5 ARG 20 HA -0.02 0.07 0.39 -0.75 4.34 4.03 1x5vA5 ARG 20 HB2 -0.01 -0.03 0.16 -0.04 1.90 1.97 1x5vA5 ARG 20 HB3 -0.01 0.00 0.02 -0.04 1.80 1.77 1x5vA5 ARG 20 HG2 -0.02 0.04 0.06 -0.04 1.67 1.71 1x5vA5 ARG 20 HG3 -0.02 0.02 0.11 -0.04 1.67 1.74 1x5vA5 ARG 20 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 1x5vA5 ARG 20 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1x5vA5 GLY 21 H -0.02 0.17 0.15 -0.55 8.43 8.19 1x5vA5 GLY 21 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 1x5vA5 GLY 21 HA3 -0.01 0.16 0.79 -0.51 4.01 4.44 1x5vA5 LEU 22 H -0.02 0.58 -0.24 -0.55 8.37 8.14 1x5vA5 LEU 22 HA -0.01 -0.05 0.77 -0.75 4.35 4.30 1x5vA5 LEU 22 HB2 -0.03 0.27 -0.10 -0.04 1.64 1.74 1x5vA5 LEU 22 HB3 -0.03 -0.06 -0.42 -0.04 1.64 1.09 1x5vA5 LEU 22 HG -0.02 -0.12 -0.22 -0.04 1.64 1.24 1x5vA5 LEU 22 HD13 -0.02 0.04 -0.38 -0.04 0.93 0.52 1x5vA5 LEU 22 HD23 -0.05 -0.01 -0.27 -0.04 0.89 0.52 1x5vA5 GLN 23 H -0.01 0.82 0.30 -0.55 8.47 9.03 1x5vA5 GLN 23 HA -0.06 0.13 0.89 -0.75 4.36 4.57 1x5vA5 GLN 23 HB2 0.00 0.03 0.09 -0.04 2.15 2.22 1x5vA5 GLN 23 HB3 -0.03 0.00 -0.04 -0.04 2.02 1.90 1x5vA5 GLN 23 HG2 -0.01 0.05 -0.10 -0.04 2.40 2.29 1x5vA5 GLN 23 HG3 -0.00 -0.02 -0.04 -0.04 2.39 2.29 1x5vA5 GLN 23 HE21 -0.01 0.09 -0.23 -0.04 6.97 6.78 1x5vA5 GLN 23 HE22 -0.02 -0.04 -0.14 -0.04 7.69 7.45 1x5vA5 CYS 24 H -0.11 0.18 0.09 -0.55 8.50 8.10 1x5vA5 CYS 24 HA -0.03 0.06 0.55 -0.75 4.58 4.41 1x5vA5 CYS 24 HB2 -0.14 -0.06 0.04 -0.04 2.97 2.78 1x5vA5 CYS 24 HB3 -0.09 0.10 -0.32 -0.04 2.97 2.62 1x5vA5 ARG 25 H 0.04 0.69 0.40 -0.55 8.46 9.04 1x5vA5 ARG 25 HA 0.38 0.08 0.78 -0.75 4.34 4.82 1x5vA5 ARG 25 HB2 0.10 0.06 0.06 -0.04 1.90 2.08 1x5vA5 ARG 25 HB3 0.15 -0.08 0.07 -0.04 1.80 1.90 1x5vA5 ARG 25 HG2 0.07 0.12 0.05 -0.04 1.67 1.87 1x5vA5 ARG 25 HG3 0.08 -0.02 -0.02 -0.04 1.67 1.66 1x5vA5 ARG 25 HD2 0.13 -0.03 -0.02 -0.04 3.22 3.26 1x5vA5 ARG 25 HD3 0.20 0.02 -0.15 -0.04 3.22 3.25 1x5vA5 TYR 26 H 0.35 0.16 0.09 -0.55 8.29 8.34 1x5vA5 TYR 26 HA 0.15 -0.13 0.39 -0.75 4.56 4.21 1x5vA5 TYR 26 HB2 0.06 0.02 0.20 -0.04 3.06 3.30 1x5vA5 TYR 26 HB3 0.03 0.04 0.26 -0.04 2.98 3.26 1x5vA5 TYR 26 HD2 0.07 0.03 0.08 -0.04 7.15 7.29 1x5vA5 TYR 26 HE2 0.03 0.04 -0.01 -0.04 6.85 6.87 1x5vA5 GLY 27 H -0.04 0.91 0.63 -0.55 8.43 9.38 1x5vA5 GLY 27 HA2 -0.08 -0.09 0.28 -0.51 4.01 3.62 1x5vA5 GLY 27 HA3 0.03 0.10 0.65 -0.51 4.01 4.28 1x5vA5 LYS 28 H 0.04 0.35 -0.03 -0.55 8.42 8.22 1x5vA5 LYS 28 HA 0.01 0.05 0.73 -0.75 4.32 4.35 1x5vA5 LYS 28 HB2 0.05 0.06 -0.25 -0.04 1.87 1.69 1x5vA5 LYS 28 HB3 0.03 0.04 -0.40 -0.04 1.79 1.42 1x5vA5 LYS 28 HG2 0.05 -0.07 -0.21 -0.04 1.46 1.19 1x5vA5 LYS 28 HG3 0.05 -0.02 -0.24 -0.04 1.46 1.21 1x5vA5 LYS 28 HD2 0.04 -0.03 -0.13 -0.04 1.69 1.53 1x5vA5 LYS 28 HD3 0.05 0.07 -0.16 -0.04 1.68 1.61 1x5vA5 LYS 28 HE2 0.03 0.03 -0.14 -0.04 2.99 2.87 1x5vA5 LYS 28 HE3 0.03 -0.03 -0.13 -0.04 2.99 2.82 1x5vA5 CYS 29 H 0.01 0.85 0.17 -0.55 8.50 8.98 1x5vA5 CYS 29 HA -0.00 0.11 0.86 -0.75 4.58 4.80 1x5vA5 CYS 29 HB2 -0.03 -0.01 -0.08 -0.04 2.97 2.81 1x5vA5 CYS 29 HB3 -0.02 0.07 -0.03 -0.04 2.97 2.95 1x5vA5 LEU 30 H 0.01 0.84 0.24 -0.55 8.37 8.91 1x5vA5 LEU 30 HA 0.03 0.42 0.82 -0.75 4.35 4.86 1x5vA5 LEU 30 HB2 0.03 -0.02 0.01 -0.04 1.64 1.62 1x5vA5 LEU 30 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 1x5vA5 LEU 30 HG 0.04 -0.03 -0.62 -0.04 1.64 0.99 1x5vA5 LEU 30 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1x5vA5 LEU 30 HD23 0.06 0.07 0.04 -0.04 0.89 1.01 1x5vA5 VAL 31 H 0.01 0.28 0.19 -0.55 8.24 8.18 1x5vA5 VAL 31 HA -0.01 0.00 0.48 -0.75 4.13 3.85 1x5vA5 VAL 31 HB -0.01 -0.07 0.07 -0.04 2.12 2.07 1x5vA5 VAL 31 HG13 0.01 0.01 0.11 -0.04 0.97 1.07 1x5vA5 VAL 31 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.70 1x5vA5 GLN 32 H -0.00 0.36 0.43 -0.55 8.47 8.71 1x5vA5 GLN 32 HA 0.01 0.05 0.76 -0.75 4.36 4.42 1x5vA5 GLN 32 HB2 0.01 -0.02 0.15 -0.04 2.15 2.24 1x5vA5 GLN 32 HB3 0.00 0.13 0.26 -0.04 2.02 2.38 1x5vA5 GLN 32 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 1x5vA5 GLN 32 HG3 0.01 -0.03 0.01 -0.04 2.39 2.33 1x5vA5 GLN 32 HE21 0.01 0.00 -0.07 -0.04 6.97 6.88 1x5vA5 GLN 32 HE22 0.01 -0.03 -0.09 -0.04 7.69 7.53 1x5vA5 VAL 33 H 0.01 0.36 0.09 -0.55 8.24 8.15 1x5vA5 VAL 33 HA 0.00 0.17 0.47 -0.75 4.13 4.03 1x5vA5 VAL 33 HB 0.00 0.09 -0.27 -0.04 2.12 1.89 1x5vA5 VAL 33 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 1x5vA5 VAL 33 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92