============================================================================= 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 -4.603 -7.602 -6.167 -99.200 -91.000 TYR 11 0.840 4.436 1.014 7.313 -99.200 -91.000 TYR 26 0.840 6.032 -2.978 8.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA4 ALA 1 HA -0.02 -0.11 0.22 -0.75 4.34 3.68 1x5vA4 ALA 1 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 1x5vA4 CYS 2 H -0.02 0.03 0.08 -0.55 8.50 8.03 1x5vA4 CYS 2 HA -0.03 0.26 0.65 -0.75 4.58 4.70 1x5vA4 CYS 2 HB2 -0.03 -0.03 0.04 -0.04 2.97 2.91 1x5vA4 CYS 2 HB3 -0.02 -0.02 0.07 -0.04 2.97 2.96 1x5vA4 GLY 3 H -0.03 0.77 0.43 -0.55 8.43 9.05 1x5vA4 GLY 3 HA2 -0.05 0.06 0.60 -0.51 4.01 4.11 1x5vA4 GLY 3 HA3 -0.04 -0.01 0.29 -0.51 4.01 3.73 1x5vA4 ILE 4 H -0.09 0.13 0.18 -0.55 8.25 7.92 1x5vA4 ILE 4 HA -0.07 0.22 0.75 -0.75 4.18 4.32 1x5vA4 ILE 4 HB -0.15 -0.13 0.10 -0.04 1.89 1.68 1x5vA4 ILE 4 HG12 -0.18 0.09 0.00 -0.04 1.49 1.36 1x5vA4 ILE 4 HG13 -0.45 -0.21 -0.24 -0.04 1.21 0.27 1x5vA4 ILE 4 HG23 -0.07 0.08 -0.18 -0.04 0.93 0.72 1x5vA4 ILE 4 HD13 -0.26 0.03 -0.07 -0.04 0.88 0.55 1x5vA4 LEU 5 H -0.09 0.19 0.06 -0.55 8.37 7.99 1x5vA4 LEU 5 HA -0.01 0.01 0.01 -0.75 4.35 3.61 1x5vA4 LEU 5 HB2 0.05 -0.01 0.15 -0.04 1.64 1.79 1x5vA4 LEU 5 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 1x5vA4 LEU 5 HG 0.25 0.05 -0.24 -0.04 1.64 1.66 1x5vA4 LEU 5 HD13 0.10 0.01 -0.02 -0.04 0.93 0.98 1x5vA4 LEU 5 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.79 1x5vA4 HIS 6 H -0.32 -0.07 -0.74 -0.55 8.41 6.73 1x5vA4 HIS 6 HA 0.01 0.21 0.58 -0.75 4.63 4.68 1x5vA4 HIS 6 HB2 0.01 -0.01 0.16 -0.04 3.26 3.37 1x5vA4 HIS 6 HB3 0.01 0.08 -0.11 -0.04 3.20 3.13 1x5vA4 HIS 6 HD2 0.00 -0.00 0.01 -0.04 6.97 6.94 1x5vA4 HIS 6 HE1 0.00 0.01 -0.05 -0.04 7.75 7.66 1x5vA4 ASP 7 H -0.07 0.77 0.15 -0.55 8.40 8.71 1x5vA4 ASP 7 HA -0.02 0.12 0.90 -0.75 4.63 4.88 1x5vA4 ASP 7 HB2 -0.10 -0.13 0.18 -0.04 2.71 2.62 1x5vA4 ASP 7 HB3 -0.05 -0.01 0.26 -0.04 2.70 2.86 1x5vA4 ASN 8 H 0.03 0.19 0.19 -0.55 8.53 8.39 1x5vA4 ASN 8 HA 0.03 0.21 0.74 -0.75 4.76 4.99 1x5vA4 ASN 8 HB2 0.02 -0.06 0.22 -0.04 2.88 3.02 1x5vA4 ASN 8 HB3 0.03 0.03 0.09 -0.04 2.79 2.89 1x5vA4 ASN 8 HD21 0.05 -0.04 0.16 -0.04 7.03 7.15 1x5vA4 ASN 8 HD22 0.05 -0.00 0.06 -0.04 7.74 7.81 1x5vA4 CYS 9 H 0.02 0.53 0.10 -0.55 8.50 8.60 1x5vA4 CYS 9 HA -0.01 0.10 0.81 -0.75 4.58 4.72 1x5vA4 CYS 9 HB2 -0.02 0.04 -0.37 -0.04 2.97 2.58 1x5vA4 CYS 9 HB3 -0.01 -0.10 -0.14 -0.04 2.97 2.68 1x5vA4 VAL 10 H -0.02 0.17 0.09 -0.55 8.24 7.93 1x5vA4 VAL 10 HA -0.00 0.04 0.57 -0.75 4.13 3.99 1x5vA4 VAL 10 HB 0.00 0.04 0.02 -0.04 2.12 2.14 1x5vA4 VAL 10 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.86 1x5vA4 VAL 10 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1x5vA4 TYR 11 H -0.08 0.10 -0.02 -0.55 8.29 7.74 1x5vA4 TYR 11 HA -0.24 0.43 0.32 -0.75 4.56 4.32 1x5vA4 TYR 11 HB2 -1.08 -0.12 0.06 -0.04 3.06 1.87 1x5vA4 TYR 11 HB3 -0.87 -0.02 0.21 -0.04 2.98 2.26 1x5vA4 TYR 11 HD2 -0.24 -0.00 0.18 -0.04 7.15 7.05 1x5vA4 TYR 11 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.78 1x5vA4 VAL 12 H -0.20 0.60 0.22 -0.55 8.24 8.31 1x5vA4 VAL 12 HA -0.18 0.14 0.77 -0.75 4.13 4.11 1x5vA4 VAL 12 HB -0.08 -0.08 0.00 -0.04 2.12 1.92 1x5vA4 VAL 12 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 1x5vA4 VAL 12 HG23 -0.08 0.09 0.01 -0.04 0.95 0.94 1x5vA4 PRO 13 HA -0.22 0.07 0.41 -0.51 4.44 4.19 1x5vA4 PRO 13 HB2 -0.18 0.05 -0.01 -0.04 2.28 2.09 1x5vA4 PRO 13 HB3 -0.26 0.04 0.07 -0.04 2.02 1.83 1x5vA4 PRO 13 HG2 -0.46 0.05 0.02 -0.04 2.03 1.61 1x5vA4 PRO 13 HG3 -1.25 0.08 -0.03 -0.04 2.03 0.79 1x5vA4 PRO 13 HD2 -0.26 0.03 0.11 -0.04 3.68 3.52 1x5vA4 PRO 13 HD3 -0.71 0.30 -0.50 -0.04 3.65 2.70 1x5vA4 ALA 14 H -0.13 0.15 -0.10 -0.55 8.40 7.77 1x5vA4 ALA 14 HA -0.06 0.08 0.31 -0.75 4.34 3.92 1x5vA4 ALA 14 HB3 -0.04 0.01 0.05 -0.04 1.41 1.38 1x5vA4 GLN 15 H -0.08 0.02 -0.64 -0.55 8.47 7.22 1x5vA4 GLN 15 HA -0.04 0.20 0.69 -0.75 4.36 4.45 1x5vA4 GLN 15 HB2 -0.05 -0.04 0.03 -0.04 2.15 2.05 1x5vA4 GLN 15 HB3 -0.04 0.01 0.13 -0.04 2.02 2.08 1x5vA4 GLN 15 HG2 -0.03 0.09 -0.08 -0.04 2.40 2.34 1x5vA4 GLN 15 HG3 -0.04 -0.13 -0.40 -0.04 2.39 1.79 1x5vA4 GLN 15 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1x5vA4 GLN 15 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1x5vA4 ASN 16 H -0.07 0.39 -0.31 -0.55 8.53 7.99 1x5vA4 ASN 16 HA -0.09 0.12 0.52 -0.75 4.76 4.56 1x5vA4 ASN 16 HB2 -0.11 -0.06 0.35 -0.04 2.88 3.01 1x5vA4 ASN 16 HB3 -0.07 0.04 0.25 -0.04 2.79 2.97 1x5vA4 ASN 16 HD21 -0.05 0.00 0.10 -0.04 7.03 7.04 1x5vA4 ASN 16 HD22 -0.05 0.29 0.16 -0.04 7.74 8.09 1x5vA4 PRO 17 HA -0.03 0.15 0.55 -0.51 4.44 4.59 1x5vA4 PRO 17 HB2 -0.03 -0.01 0.19 -0.04 2.28 2.39 1x5vA4 PRO 17 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 1x5vA4 PRO 17 HG2 -0.04 -0.07 0.02 -0.04 2.03 1.91 1x5vA4 PRO 17 HG3 -0.04 0.04 0.13 -0.04 2.03 2.12 1x5vA4 PRO 17 HD2 -0.06 -0.05 0.20 -0.04 3.68 3.73 1x5vA4 PRO 17 HD3 -0.06 0.37 0.39 -0.04 3.65 4.31 1x5vA4 CYS 18 H -0.05 0.08 -0.62 -0.55 8.50 7.37 1x5vA4 CYS 18 HA -0.04 -0.04 0.90 -0.75 4.58 4.65 1x5vA4 CYS 18 HB2 -0.04 -0.08 -0.07 -0.04 2.97 2.74 1x5vA4 CYS 18 HB3 -0.04 0.15 -0.12 -0.04 2.97 2.92 1x5vA4 CYS 19 H -0.03 0.54 0.17 -0.55 8.50 8.62 1x5vA4 CYS 19 HA -0.02 0.03 0.33 -0.75 4.58 4.17 1x5vA4 CYS 19 HB2 -0.03 0.10 0.10 -0.04 2.97 3.10 1x5vA4 CYS 19 HB3 -0.02 0.05 -0.05 -0.04 2.97 2.91 1x5vA4 ARG 20 H -0.02 0.10 0.16 -0.55 8.46 8.14 1x5vA4 ARG 20 HA -0.02 0.04 0.46 -0.75 4.34 4.07 1x5vA4 ARG 20 HB2 -0.01 0.04 0.15 -0.04 1.90 2.04 1x5vA4 ARG 20 HB3 -0.01 -0.03 0.19 -0.04 1.80 1.92 1x5vA4 ARG 20 HG2 -0.01 0.03 -0.25 -0.04 1.67 1.39 1x5vA4 ARG 20 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.63 1x5vA4 ARG 20 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1x5vA4 ARG 20 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1x5vA4 GLY 21 H -0.01 0.16 0.26 -0.55 8.43 8.29 1x5vA4 GLY 21 HA2 -0.00 0.02 0.37 -0.51 4.01 3.88 1x5vA4 GLY 21 HA3 -0.01 0.16 0.82 -0.51 4.01 4.48 1x5vA4 LEU 22 H -0.02 0.51 0.12 -0.55 8.37 8.44 1x5vA4 LEU 22 HA -0.00 0.06 0.95 -0.75 4.35 4.60 1x5vA4 LEU 22 HB2 -0.02 0.13 -0.17 -0.04 1.64 1.54 1x5vA4 LEU 22 HB3 -0.02 -0.09 -0.41 -0.04 1.64 1.08 1x5vA4 LEU 22 HG -0.01 0.01 -0.32 -0.04 1.64 1.29 1x5vA4 LEU 22 HD13 -0.01 -0.03 -0.54 -0.04 0.93 0.30 1x5vA4 LEU 22 HD23 -0.03 0.02 -0.25 -0.04 0.89 0.59 1x5vA4 GLN 23 H 0.00 0.84 0.30 -0.55 8.47 9.06 1x5vA4 GLN 23 HA -0.04 0.16 0.92 -0.75 4.36 4.65 1x5vA4 GLN 23 HB2 -0.00 0.03 -0.10 -0.04 2.15 2.04 1x5vA4 GLN 23 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1x5vA4 GLN 23 HG2 0.05 -0.01 -0.54 -0.04 2.40 1.86 1x5vA4 GLN 23 HG3 -0.06 0.01 -0.09 -0.04 2.39 2.22 1x5vA4 GLN 23 HE21 0.00 0.02 -0.05 -0.04 6.97 6.91 1x5vA4 GLN 23 HE22 0.08 -0.00 -0.05 -0.04 7.69 7.67 1x5vA4 CYS 24 H -0.07 0.21 0.04 -0.55 8.50 8.13 1x5vA4 CYS 24 HA -0.01 0.06 0.36 -0.75 4.58 4.23 1x5vA4 CYS 24 HB2 -0.12 -0.05 0.07 -0.04 2.97 2.83 1x5vA4 CYS 24 HB3 -0.07 0.19 -0.29 -0.04 2.97 2.76 1x5vA4 ARG 25 H 0.05 0.58 0.30 -0.55 8.46 8.84 1x5vA4 ARG 25 HA 0.34 0.06 0.80 -0.75 4.34 4.79 1x5vA4 ARG 25 HB2 0.14 -0.03 -0.02 -0.04 1.90 1.95 1x5vA4 ARG 25 HB3 0.10 0.11 0.06 -0.04 1.80 2.03 1x5vA4 ARG 25 HG2 0.21 -0.13 0.12 -0.04 1.67 1.82 1x5vA4 ARG 25 HG3 0.13 -0.01 0.01 -0.04 1.67 1.75 1x5vA4 ARG 25 HD2 0.16 0.12 -0.33 -0.04 3.22 3.13 1x5vA4 ARG 25 HD3 0.17 -0.04 0.02 -0.04 3.22 3.32 1x5vA4 TYR 26 H 0.05 0.11 0.11 -0.55 8.29 8.01 1x5vA4 TYR 26 HA 0.07 -0.07 0.34 -0.75 4.56 4.14 1x5vA4 TYR 26 HB2 -0.04 0.01 0.21 -0.04 3.06 3.20 1x5vA4 TYR 26 HB3 -0.01 0.03 0.10 -0.04 2.98 3.05 1x5vA4 TYR 26 HD2 -0.13 -0.01 0.10 -0.04 7.15 7.07 1x5vA4 TYR 26 HE2 -0.48 0.01 0.05 -0.04 6.85 6.39 1x5vA4 GLY 27 H 0.07 0.26 0.23 -0.55 8.43 8.45 1x5vA4 GLY 27 HA2 0.06 -0.08 0.39 -0.51 4.01 3.88 1x5vA4 GLY 27 HA3 0.07 0.15 0.86 -0.51 4.01 4.57 1x5vA4 LYS 28 H 0.06 0.41 -0.03 -0.55 8.42 8.30 1x5vA4 LYS 28 HA 0.02 0.01 0.87 -0.75 4.32 4.47 1x5vA4 LYS 28 HB2 0.04 -0.04 -0.45 -0.04 1.87 1.38 1x5vA4 LYS 28 HB3 0.05 0.01 -0.43 -0.04 1.79 1.37 1x5vA4 LYS 28 HG2 0.05 -0.07 -0.21 -0.04 1.46 1.19 1x5vA4 LYS 28 HG3 0.05 0.03 -0.50 -0.04 1.46 1.00 1x5vA4 LYS 28 HD2 0.09 0.04 -0.07 -0.04 1.69 1.71 1x5vA4 LYS 28 HD3 0.07 -0.04 -0.12 -0.04 1.68 1.54 1x5vA4 LYS 28 HE2 0.05 0.02 -0.07 -0.04 2.99 2.95 1x5vA4 LYS 28 HE3 0.07 -0.02 0.03 -0.04 2.99 3.03 1x5vA4 CYS 29 H 0.00 0.68 0.23 -0.55 8.50 8.87 1x5vA4 CYS 29 HA 0.01 0.15 0.73 -0.75 4.58 4.72 1x5vA4 CYS 29 HB2 -0.02 -0.03 -0.07 -0.04 2.97 2.81 1x5vA4 CYS 29 HB3 -0.03 0.15 -0.07 -0.04 2.97 2.98 1x5vA4 LEU 30 H 0.02 0.70 0.29 -0.55 8.37 8.83 1x5vA4 LEU 30 HA 0.02 0.24 0.91 -0.75 4.35 4.77 1x5vA4 LEU 30 HB2 0.03 -0.01 -0.02 -0.04 1.64 1.60 1x5vA4 LEU 30 HB3 0.04 0.09 -0.10 -0.04 1.64 1.63 1x5vA4 LEU 30 HG 0.05 0.17 0.17 -0.04 1.64 1.99 1x5vA4 LEU 30 HD13 0.04 -0.04 -0.14 -0.04 0.93 0.75 1x5vA4 LEU 30 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.86 1x5vA4 VAL 31 H 0.02 0.20 0.12 -0.55 8.24 8.03 1x5vA4 VAL 31 HA 0.00 0.17 0.63 -0.75 4.13 4.18 1x5vA4 VAL 31 HB 0.01 0.09 0.03 -0.04 2.12 2.21 1x5vA4 VAL 31 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 1x5vA4 VAL 31 HG23 0.02 -0.01 0.14 -0.04 0.95 1.06 1x5vA4 GLN 32 H 0.01 0.24 0.40 -0.55 8.47 8.57 1x5vA4 GLN 32 HA 0.02 -0.05 0.47 -0.75 4.36 4.04 1x5vA4 GLN 32 HB2 0.02 -0.04 -0.02 -0.04 2.15 2.07 1x5vA4 GLN 32 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 1x5vA4 GLN 32 HG2 0.00 0.05 -0.55 -0.04 2.40 1.86 1x5vA4 GLN 32 HG3 0.00 0.00 -0.04 -0.04 2.39 2.31 1x5vA4 GLN 32 HE21 0.01 0.01 -0.09 -0.04 6.97 6.85 1x5vA4 GLN 32 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.59 1x5vA4 VAL 33 H 0.01 0.12 0.14 -0.55 8.24 7.97 1x5vA4 VAL 33 HA 0.01 0.17 0.35 -0.75 4.13 3.90 1x5vA4 VAL 33 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 1x5vA4 VAL 33 HG13 0.01 -0.00 0.04 -0.04 0.97 0.97 1x5vA4 VAL 33 HG23 0.01 0.03 0.05 -0.04 0.95 1.00