============================================================================= 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 -3.903 -8.435 -4.714 -99.200 -91.000 TYR 11 0.840 3.135 1.333 6.771 -99.200 -91.000 TYR 26 0.840 7.119 -2.220 7.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA12 ALA 1 HA -0.02 -0.13 0.22 -0.75 4.34 3.66 1x5vA12 ALA 1 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 1x5vA12 CYS 2 H -0.03 0.04 0.08 -0.55 8.50 8.04 1x5vA12 CYS 2 HA -0.03 0.29 0.58 -0.75 4.58 4.67 1x5vA12 CYS 2 HB2 -0.02 0.01 0.07 -0.04 2.97 2.98 1x5vA12 CYS 2 HB3 -0.03 -0.08 0.05 -0.04 2.97 2.87 1x5vA12 GLY 3 H -0.04 0.91 0.37 -0.55 8.43 9.12 1x5vA12 GLY 3 HA2 -0.05 0.02 0.47 -0.51 4.01 3.94 1x5vA12 GLY 3 HA3 -0.05 -0.02 0.28 -0.51 4.01 3.70 1x5vA12 ILE 4 H -0.08 0.18 0.25 -0.55 8.25 8.05 1x5vA12 ILE 4 HA -0.06 0.18 0.62 -0.75 4.18 4.17 1x5vA12 ILE 4 HB -0.09 -0.14 0.14 -0.04 1.89 1.75 1x5vA12 ILE 4 HG12 -0.11 0.13 0.13 -0.04 1.49 1.60 1x5vA12 ILE 4 HG13 -0.23 -0.15 -0.10 -0.04 1.21 0.69 1x5vA12 ILE 4 HG23 -0.05 0.08 -0.02 -0.04 0.93 0.90 1x5vA12 ILE 4 HD13 -0.12 0.02 -0.00 -0.04 0.88 0.74 1x5vA12 LEU 5 H -0.06 0.18 0.08 -0.55 8.37 8.02 1x5vA12 LEU 5 HA -0.01 0.04 0.05 -0.75 4.35 3.67 1x5vA12 LEU 5 HB2 0.04 0.03 0.01 -0.04 1.64 1.68 1x5vA12 LEU 5 HB3 -0.00 0.02 0.10 -0.04 1.64 1.71 1x5vA12 LEU 5 HG 0.18 0.06 -0.16 -0.04 1.64 1.68 1x5vA12 LEU 5 HD13 0.12 0.02 -0.04 -0.04 0.93 0.98 1x5vA12 LEU 5 HD23 -0.10 -0.04 -0.02 -0.04 0.89 0.69 1x5vA12 HIS 6 H -0.26 -0.03 -0.41 -0.55 8.41 7.16 1x5vA12 HIS 6 HA -0.01 0.55 0.81 -0.75 4.63 5.22 1x5vA12 HIS 6 HB2 -0.00 0.01 0.14 -0.04 3.26 3.38 1x5vA12 HIS 6 HB3 -0.00 0.00 -0.19 -0.04 3.20 2.96 1x5vA12 HIS 6 HD2 -0.00 -0.02 -0.09 -0.04 6.97 6.82 1x5vA12 HIS 6 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 1x5vA12 ASP 7 H -0.11 0.73 -0.01 -0.55 8.40 8.47 1x5vA12 ASP 7 HA -0.10 0.06 0.52 -0.75 4.63 4.35 1x5vA12 ASP 7 HB2 -0.13 -0.14 0.16 -0.04 2.71 2.56 1x5vA12 ASP 7 HB3 -0.07 -0.03 0.12 -0.04 2.70 2.68 1x5vA12 ASN 8 H 0.00 0.09 0.25 -0.55 8.53 8.32 1x5vA12 ASN 8 HA 0.03 0.13 0.76 -0.75 4.76 4.92 1x5vA12 ASN 8 HB2 0.02 -0.09 0.22 -0.04 2.88 2.99 1x5vA12 ASN 8 HB3 0.03 0.10 0.15 -0.04 2.79 3.02 1x5vA12 ASN 8 HD21 0.04 -0.03 0.08 -0.04 7.03 7.07 1x5vA12 ASN 8 HD22 0.06 -0.02 0.06 -0.04 7.74 7.80 1x5vA12 CYS 9 H 0.01 0.45 -0.03 -0.55 8.50 8.38 1x5vA12 CYS 9 HA 0.00 0.09 0.56 -0.75 4.58 4.47 1x5vA12 CYS 9 HB2 -0.04 -0.04 0.04 -0.04 2.97 2.89 1x5vA12 CYS 9 HB3 -0.03 0.12 -0.29 -0.04 2.97 2.73 1x5vA12 VAL 10 H -0.01 0.20 0.08 -0.55 8.24 7.96 1x5vA12 VAL 10 HA 0.02 0.05 0.79 -0.75 4.13 4.24 1x5vA12 VAL 10 HB 0.02 0.02 -0.01 -0.04 2.12 2.12 1x5vA12 VAL 10 HG13 0.13 0.00 -0.16 -0.04 0.97 0.90 1x5vA12 VAL 10 HG23 0.06 0.01 -0.11 -0.04 0.95 0.87 1x5vA12 TYR 11 H -0.35 0.09 -0.10 -0.55 8.29 7.38 1x5vA12 TYR 11 HA -0.27 0.25 0.20 -0.75 4.56 3.99 1x5vA12 TYR 11 HB2 -0.97 -0.18 0.01 -0.04 3.06 1.89 1x5vA12 TYR 11 HB3 -1.83 -0.02 0.21 -0.04 2.98 1.29 1x5vA12 TYR 11 HD2 -0.17 -0.15 -0.05 -0.04 7.15 6.73 1x5vA12 TYR 11 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.70 1x5vA12 VAL 12 H -0.11 0.54 0.28 -0.55 8.24 8.41 1x5vA12 VAL 12 HA 0.06 0.17 0.82 -0.75 4.13 4.42 1x5vA12 VAL 12 HB 0.02 -0.00 -0.12 -0.04 2.12 1.97 1x5vA12 VAL 12 HG13 -0.03 0.10 0.02 -0.04 0.97 1.03 1x5vA12 VAL 12 HG23 0.01 -0.05 -0.09 -0.04 0.95 0.78 1x5vA12 PRO 13 HA -0.08 0.08 0.33 -0.51 4.44 4.26 1x5vA12 PRO 13 HB2 0.06 0.06 -0.01 -0.04 2.28 2.34 1x5vA12 PRO 13 HB3 0.11 0.05 0.07 -0.04 2.02 2.20 1x5vA12 PRO 13 HG2 0.09 -0.04 0.11 -0.04 2.03 2.15 1x5vA12 PRO 13 HG3 0.23 0.08 0.05 -0.04 2.03 2.35 1x5vA12 PRO 13 HD2 0.11 0.11 0.15 -0.04 3.68 4.01 1x5vA12 PRO 13 HD3 0.40 0.23 -0.20 -0.04 3.65 4.03 1x5vA12 ALA 14 H 0.03 0.14 -0.07 -0.55 8.40 7.95 1x5vA12 ALA 14 HA 0.01 0.06 0.29 -0.75 4.34 3.95 1x5vA12 ALA 14 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 1x5vA12 GLN 15 H -0.00 0.02 -0.64 -0.55 8.47 7.30 1x5vA12 GLN 15 HA -0.01 0.20 0.76 -0.75 4.36 4.55 1x5vA12 GLN 15 HB2 -0.00 -0.06 0.01 -0.04 2.15 2.06 1x5vA12 GLN 15 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 1x5vA12 GLN 15 HG2 -0.00 0.08 -0.06 -0.04 2.40 2.37 1x5vA12 GLN 15 HG3 0.00 -0.11 -0.40 -0.04 2.39 1.84 1x5vA12 GLN 15 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 1x5vA12 GLN 15 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 1x5vA12 ASN 16 H -0.03 0.42 -0.26 -0.55 8.53 8.12 1x5vA12 ASN 16 HA -0.07 0.10 0.53 -0.75 4.76 4.57 1x5vA12 ASN 16 HB2 -0.09 -0.07 0.29 -0.04 2.88 2.96 1x5vA12 ASN 16 HB3 -0.06 0.02 0.23 -0.04 2.79 2.94 1x5vA12 ASN 16 HD21 -0.08 -0.04 0.06 -0.04 7.03 6.94 1x5vA12 ASN 16 HD22 -0.10 0.25 0.14 -0.04 7.74 7.98 1x5vA12 PRO 17 HA -0.03 0.12 0.51 -0.51 4.44 4.53 1x5vA12 PRO 17 HB2 -0.03 0.03 0.13 -0.04 2.28 2.37 1x5vA12 PRO 17 HB3 -0.03 0.06 0.15 -0.04 2.02 2.17 1x5vA12 PRO 17 HG2 -0.05 -0.06 0.01 -0.04 2.03 1.89 1x5vA12 PRO 17 HG3 -0.03 0.01 0.12 -0.04 2.03 2.09 1x5vA12 PRO 17 HD2 -0.08 -0.04 0.27 -0.04 3.68 3.79 1x5vA12 PRO 17 HD3 -0.05 0.34 0.36 -0.04 3.65 4.27 1x5vA12 CYS 18 H -0.07 0.04 -0.27 -0.55 8.50 7.65 1x5vA12 CYS 18 HA -0.05 -0.07 0.72 -0.75 4.58 4.42 1x5vA12 CYS 18 HB2 -0.09 -0.09 0.02 -0.04 2.97 2.76 1x5vA12 CYS 18 HB3 -0.09 0.17 -0.04 -0.04 2.97 2.98 1x5vA12 CYS 19 H -0.05 0.73 0.25 -0.55 8.50 8.88 1x5vA12 CYS 19 HA -0.03 0.01 0.35 -0.75 4.58 4.16 1x5vA12 CYS 19 HB2 -0.03 -0.02 0.02 -0.04 2.97 2.90 1x5vA12 CYS 19 HB3 -0.03 0.00 -0.02 -0.04 2.97 2.89 1x5vA12 ARG 20 H -0.03 0.10 0.16 -0.55 8.46 8.14 1x5vA12 ARG 20 HA -0.03 0.05 0.44 -0.75 4.34 4.05 1x5vA12 ARG 20 HB2 -0.02 -0.02 0.18 -0.04 1.90 2.00 1x5vA12 ARG 20 HB3 -0.02 -0.00 0.05 -0.04 1.80 1.79 1x5vA12 ARG 20 HG2 -0.02 -0.01 0.12 -0.04 1.67 1.72 1x5vA12 ARG 20 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.66 1x5vA12 ARG 20 HD2 -0.03 0.14 0.00 -0.04 3.22 3.29 1x5vA12 ARG 20 HD3 -0.02 0.03 0.03 -0.04 3.22 3.22 1x5vA12 GLY 21 H -0.03 0.18 0.23 -0.55 8.43 8.26 1x5vA12 GLY 21 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1x5vA12 GLY 21 HA3 -0.02 0.19 0.85 -0.51 4.01 4.52 1x5vA12 LEU 22 H -0.04 0.66 0.16 -0.55 8.37 8.61 1x5vA12 LEU 22 HA -0.03 -0.06 0.92 -0.75 4.35 4.43 1x5vA12 LEU 22 HB2 -0.05 0.12 -0.05 -0.04 1.64 1.63 1x5vA12 LEU 22 HB3 -0.04 0.01 -0.22 -0.04 1.64 1.35 1x5vA12 LEU 22 HG -0.03 0.01 -0.48 -0.04 1.64 1.11 1x5vA12 LEU 22 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.67 1x5vA12 LEU 22 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1x5vA12 GLN 23 H -0.06 0.59 0.22 -0.55 8.47 8.68 1x5vA12 GLN 23 HA -0.16 0.13 0.95 -0.75 4.36 4.53 1x5vA12 GLN 23 HB2 -0.07 0.02 0.07 -0.04 2.15 2.13 1x5vA12 GLN 23 HB3 -0.19 0.03 -0.09 -0.04 2.02 1.73 1x5vA12 GLN 23 HG2 -0.05 -0.08 -0.26 -0.04 2.40 1.97 1x5vA12 GLN 23 HG3 -0.04 0.01 -0.08 -0.04 2.39 2.24 1x5vA12 GLN 23 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.83 1x5vA12 GLN 23 HE22 -0.06 0.00 -0.01 -0.04 7.69 7.58 1x5vA12 CYS 24 H -0.25 0.20 0.07 -0.55 8.50 7.97 1x5vA12 CYS 24 HA -0.13 0.06 0.54 -0.75 4.58 4.30 1x5vA12 CYS 24 HB2 -0.13 -0.03 -0.08 -0.04 2.97 2.69 1x5vA12 CYS 24 HB3 -0.23 -0.04 0.02 -0.04 2.97 2.68 1x5vA12 ARG 25 H -0.08 0.73 0.35 -0.55 8.46 8.91 1x5vA12 ARG 25 HA 0.18 0.10 0.83 -0.75 4.34 4.69 1x5vA12 ARG 25 HB2 0.05 0.13 0.05 -0.04 1.90 2.09 1x5vA12 ARG 25 HB3 0.16 -0.04 0.01 -0.04 1.80 1.88 1x5vA12 ARG 25 HG2 0.13 0.00 -0.03 -0.04 1.67 1.73 1x5vA12 ARG 25 HG3 0.34 -0.03 -0.00 -0.04 1.67 1.93 1x5vA12 ARG 25 HD2 -0.15 -0.07 -0.73 -0.04 3.22 2.23 1x5vA12 ARG 25 HD3 -0.00 0.09 -0.08 -0.04 3.22 3.18 1x5vA12 TYR 26 H 0.27 0.15 0.12 -0.55 8.29 8.28 1x5vA12 TYR 26 HA 0.10 -0.13 0.41 -0.75 4.56 4.19 1x5vA12 TYR 26 HB2 0.06 0.01 0.25 -0.04 3.06 3.34 1x5vA12 TYR 26 HB3 0.04 0.05 0.15 -0.04 2.98 3.18 1x5vA12 TYR 26 HD2 0.02 0.01 0.09 -0.04 7.15 7.23 1x5vA12 TYR 26 HE2 -0.14 0.02 0.04 -0.04 6.85 6.73 1x5vA12 GLY 27 H 0.08 0.58 0.54 -0.55 8.43 9.07 1x5vA12 GLY 27 HA2 0.07 -0.07 0.43 -0.51 4.01 3.93 1x5vA12 GLY 27 HA3 0.08 0.09 0.69 -0.51 4.01 4.35 1x5vA12 LYS 28 H 0.04 0.32 0.01 -0.55 8.42 8.24 1x5vA12 LYS 28 HA 0.01 -0.01 0.76 -0.75 4.32 4.32 1x5vA12 LYS 28 HB2 0.06 0.04 -0.47 -0.04 1.87 1.46 1x5vA12 LYS 28 HB3 0.05 0.02 -0.36 -0.04 1.79 1.47 1x5vA12 LYS 28 HG2 0.05 -0.12 -0.22 -0.04 1.46 1.13 1x5vA12 LYS 28 HG3 0.05 0.19 -0.41 -0.04 1.46 1.25 1x5vA12 LYS 28 HD2 0.12 0.07 -0.01 -0.04 1.69 1.83 1x5vA12 LYS 28 HD3 0.06 -0.05 -0.09 -0.04 1.68 1.55 1x5vA12 LYS 28 HE2 0.03 -0.06 -0.08 -0.04 2.99 2.85 1x5vA12 LYS 28 HE3 0.05 0.09 -0.02 -0.04 2.99 3.07 1x5vA12 CYS 29 H -0.01 0.58 -0.02 -0.55 8.50 8.51 1x5vA12 CYS 29 HA -0.06 -0.05 0.56 -0.75 4.58 4.26 1x5vA12 CYS 29 HB2 -0.04 -0.05 -0.09 -0.04 2.97 2.76 1x5vA12 CYS 29 HB3 -0.04 -0.01 -0.40 -0.04 2.97 2.48 1x5vA12 LEU 30 H -0.05 0.69 0.22 -0.55 8.37 8.68 1x5vA12 LEU 30 HA 0.02 0.22 0.85 -0.75 4.35 4.68 1x5vA12 LEU 30 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 1x5vA12 LEU 30 HB3 0.01 -0.02 0.04 -0.04 1.64 1.64 1x5vA12 LEU 30 HG 0.02 0.01 -0.29 -0.04 1.64 1.33 1x5vA12 LEU 30 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1x5vA12 LEU 30 HD23 0.03 0.08 -0.02 -0.04 0.89 0.94 1x5vA12 VAL 31 H 0.01 0.18 0.14 -0.55 8.24 8.02 1x5vA12 VAL 31 HA -0.01 0.00 0.48 -0.75 4.13 3.85 1x5vA12 VAL 31 HB 0.00 0.02 -0.04 -0.04 2.12 2.06 1x5vA12 VAL 31 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 1x5vA12 VAL 31 HG23 0.01 0.00 0.09 -0.04 0.95 1.01 1x5vA12 GLN 32 H -0.01 0.27 0.45 -0.55 8.47 8.63 1x5vA12 GLN 32 HA -0.00 0.13 0.87 -0.75 4.36 4.61 1x5vA12 GLN 32 HB2 -0.02 0.24 0.05 -0.04 2.15 2.39 1x5vA12 GLN 32 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.91 1x5vA12 GLN 32 HG2 -0.03 -0.11 -0.02 -0.04 2.40 2.20 1x5vA12 GLN 32 HG3 -0.02 -0.03 -0.14 -0.04 2.39 2.16 1x5vA12 GLN 32 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1x5vA12 GLN 32 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1x5vA12 VAL 33 H -0.01 0.69 0.27 -0.55 8.24 8.64 1x5vA12 VAL 33 HA -0.00 0.19 0.62 -0.75 4.13 4.19 1x5vA12 VAL 33 HB -0.01 0.03 0.15 -0.04 2.12 2.25 1x5vA12 VAL 33 HG13 -0.01 -0.00 0.05 -0.04 0.97 0.97 1x5vA12 VAL 33 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94