============================================================================= 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 -4.004 -8.538 -4.036 -99.200 -91.000 TYR 11 0.840 4.882 0.523 7.287 -99.200 -91.000 TYR 26 0.840 5.945 -3.065 8.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA18 ALA 1 HA -0.01 -0.14 0.21 -0.75 4.34 3.64 1x5vA18 ALA 1 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 1x5vA18 CYS 2 H -0.02 0.03 0.05 -0.55 8.50 8.01 1x5vA18 CYS 2 HA -0.02 0.19 0.52 -0.75 4.58 4.52 1x5vA18 CYS 2 HB2 -0.02 -0.05 -0.12 -0.04 2.97 2.74 1x5vA18 CYS 2 HB3 -0.02 0.01 -0.02 -0.04 2.97 2.90 1x5vA18 GLY 3 H -0.02 0.64 0.42 -0.55 8.43 8.92 1x5vA18 GLY 3 HA2 -0.03 0.01 0.62 -0.51 4.01 4.10 1x5vA18 GLY 3 HA3 -0.03 0.05 0.42 -0.51 4.01 3.94 1x5vA18 ILE 4 H -0.06 0.11 0.21 -0.55 8.25 7.97 1x5vA18 ILE 4 HA -0.04 0.18 0.57 -0.75 4.18 4.13 1x5vA18 ILE 4 HB -0.09 -0.15 0.14 -0.04 1.89 1.75 1x5vA18 ILE 4 HG12 -0.08 0.08 0.14 -0.04 1.49 1.59 1x5vA18 ILE 4 HG13 -0.18 -0.13 -0.09 -0.04 1.21 0.77 1x5vA18 ILE 4 HG23 -0.04 0.08 -0.01 -0.04 0.93 0.92 1x5vA18 ILE 4 HD13 -0.10 0.02 0.00 -0.04 0.88 0.77 1x5vA18 LEU 5 H -0.06 0.17 0.09 -0.55 8.37 8.03 1x5vA18 LEU 5 HA -0.00 0.04 0.12 -0.75 4.35 3.75 1x5vA18 LEU 5 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 1x5vA18 LEU 5 HB3 -0.00 0.02 0.12 -0.04 1.64 1.74 1x5vA18 LEU 5 HG -0.03 0.04 -0.07 -0.04 1.64 1.54 1x5vA18 LEU 5 HD13 0.12 0.02 -0.02 -0.04 0.93 1.01 1x5vA18 LEU 5 HD23 -0.15 -0.03 -0.01 -0.04 0.89 0.66 1x5vA18 HIS 6 H -0.31 -0.02 -0.34 -0.55 8.41 7.20 1x5vA18 HIS 6 HA 0.01 0.70 0.79 -0.75 4.63 5.38 1x5vA18 HIS 6 HB2 0.01 0.01 0.15 -0.04 3.26 3.40 1x5vA18 HIS 6 HB3 0.01 -0.00 -0.13 -0.04 3.20 3.03 1x5vA18 HIS 6 HD2 0.01 -0.01 -0.08 -0.04 6.97 6.84 1x5vA18 HIS 6 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 1x5vA18 ASP 7 H -0.07 0.72 -0.05 -0.55 8.40 8.44 1x5vA18 ASP 7 HA -0.06 0.04 0.58 -0.75 4.63 4.44 1x5vA18 ASP 7 HB2 -0.10 -0.09 0.14 -0.04 2.71 2.62 1x5vA18 ASP 7 HB3 -0.05 -0.01 0.19 -0.04 2.70 2.79 1x5vA18 ASN 8 H 0.02 0.08 0.25 -0.55 8.53 8.35 1x5vA18 ASN 8 HA 0.04 0.08 0.70 -0.75 4.76 4.83 1x5vA18 ASN 8 HB2 0.03 -0.09 0.20 -0.04 2.88 2.97 1x5vA18 ASN 8 HB3 0.03 0.08 0.11 -0.04 2.79 2.98 1x5vA18 ASN 8 HD21 0.04 -0.01 0.05 -0.04 7.03 7.06 1x5vA18 ASN 8 HD22 0.05 -0.04 0.03 -0.04 7.74 7.73 1x5vA18 CYS 9 H 0.03 0.61 0.18 -0.55 8.50 8.78 1x5vA18 CYS 9 HA 0.01 0.08 0.68 -0.75 4.58 4.59 1x5vA18 CYS 9 HB2 -0.02 0.03 0.01 -0.04 2.97 2.95 1x5vA18 CYS 9 HB3 -0.01 0.09 -0.31 -0.04 2.97 2.70 1x5vA18 VAL 10 H -0.00 0.18 0.11 -0.55 8.24 7.98 1x5vA18 VAL 10 HA 0.04 0.10 0.81 -0.75 4.13 4.32 1x5vA18 VAL 10 HB 0.03 -0.00 -0.05 -0.04 2.12 2.06 1x5vA18 VAL 10 HG13 0.03 0.01 -0.03 -0.04 0.97 0.94 1x5vA18 VAL 10 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 1x5vA18 TYR 11 H 0.07 0.12 0.00 -0.55 8.29 7.93 1x5vA18 TYR 11 HA -0.19 0.16 0.02 -0.75 4.56 3.79 1x5vA18 TYR 11 HB2 -0.61 -0.06 -0.02 -0.04 3.06 2.33 1x5vA18 TYR 11 HB3 -0.35 -0.02 0.17 -0.04 2.98 2.75 1x5vA18 TYR 11 HD2 -0.35 -0.04 -0.01 -0.04 7.15 6.71 1x5vA18 TYR 11 HE2 -0.10 -0.02 0.02 -0.04 6.85 6.70 1x5vA18 VAL 12 H -0.17 0.61 0.37 -0.55 8.24 8.51 1x5vA18 VAL 12 HA -0.13 0.14 0.83 -0.75 4.13 4.21 1x5vA18 VAL 12 HB -0.06 0.12 0.01 -0.04 2.12 2.14 1x5vA18 VAL 12 HG13 -0.05 -0.06 -0.16 -0.04 0.97 0.66 1x5vA18 VAL 12 HG23 -0.02 -0.03 -0.34 -0.04 0.95 0.53 1x5vA18 PRO 13 HA -0.20 0.11 0.42 -0.51 4.44 4.26 1x5vA18 PRO 13 HB2 -0.12 0.02 0.08 -0.04 2.28 2.22 1x5vA18 PRO 13 HB3 -0.19 0.05 0.08 -0.04 2.02 1.92 1x5vA18 PRO 13 HG2 -0.17 0.04 0.07 -0.04 2.03 1.93 1x5vA18 PRO 13 HG3 -0.55 0.08 -0.01 -0.04 2.03 1.51 1x5vA18 PRO 13 HD2 -0.13 0.01 0.18 -0.04 3.68 3.70 1x5vA18 PRO 13 HD3 -0.33 0.35 -0.08 -0.04 3.65 3.54 1x5vA18 ALA 14 H -0.09 0.14 0.02 -0.55 8.40 7.93 1x5vA18 ALA 14 HA -0.05 0.08 0.27 -0.75 4.34 3.89 1x5vA18 ALA 14 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1x5vA18 GLN 15 H -0.06 -0.01 -0.52 -0.55 8.47 7.33 1x5vA18 GLN 15 HA -0.03 0.22 0.79 -0.75 4.36 4.58 1x5vA18 GLN 15 HB2 -0.03 -0.03 -0.08 -0.04 2.15 1.97 1x5vA18 GLN 15 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.91 1x5vA18 GLN 15 HG2 -0.02 0.05 0.08 -0.04 2.40 2.47 1x5vA18 GLN 15 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 1x5vA18 GLN 15 HE21 -0.03 0.05 0.18 -0.04 6.97 7.14 1x5vA18 GLN 15 HE22 -0.02 -0.03 0.05 -0.04 7.69 7.65 1x5vA18 ASN 16 H -0.06 0.41 -0.49 -0.55 8.53 7.84 1x5vA18 ASN 16 HA -0.07 0.12 0.56 -0.75 4.76 4.61 1x5vA18 ASN 16 HB2 -0.11 -0.01 0.39 -0.04 2.88 3.10 1x5vA18 ASN 16 HB3 -0.07 0.02 0.28 -0.04 2.79 2.98 1x5vA18 ASN 16 HD21 -0.07 0.02 0.09 -0.04 7.03 7.04 1x5vA18 ASN 16 HD22 -0.06 -0.03 -0.07 -0.04 7.74 7.54 1x5vA18 PRO 17 HA -0.03 0.10 0.43 -0.51 4.44 4.43 1x5vA18 PRO 17 HB2 -0.02 0.01 0.26 -0.04 2.28 2.49 1x5vA18 PRO 17 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 1x5vA18 PRO 17 HG2 -0.02 -0.03 0.09 -0.04 2.03 2.02 1x5vA18 PRO 17 HG3 -0.02 0.01 0.15 -0.04 2.03 2.12 1x5vA18 PRO 17 HD2 -0.04 0.00 0.17 -0.04 3.68 3.77 1x5vA18 PRO 17 HD3 -0.04 0.43 0.45 -0.04 3.65 4.44 1x5vA18 CYS 18 H -0.03 0.81 -0.44 -0.55 8.50 8.28 1x5vA18 CYS 18 HA -0.03 -0.07 1.02 -0.75 4.58 4.75 1x5vA18 CYS 18 HB2 -0.03 -0.02 -0.32 -0.04 2.97 2.55 1x5vA18 CYS 18 HB3 -0.04 0.06 -0.14 -0.04 2.97 2.81 1x5vA18 CYS 19 H -0.02 0.56 0.16 -0.55 8.50 8.64 1x5vA18 CYS 19 HA -0.02 0.01 0.35 -0.75 4.58 4.17 1x5vA18 CYS 19 HB2 -0.02 0.15 0.08 -0.04 2.97 3.14 1x5vA18 CYS 19 HB3 -0.01 0.03 -0.10 -0.04 2.97 2.85 1x5vA18 ARG 20 H -0.02 0.10 0.19 -0.55 8.46 8.18 1x5vA18 ARG 20 HA -0.02 0.10 0.52 -0.75 4.34 4.19 1x5vA18 ARG 20 HB2 -0.02 0.04 0.18 -0.04 1.90 2.07 1x5vA18 ARG 20 HB3 -0.01 -0.02 0.16 -0.04 1.80 1.89 1x5vA18 ARG 20 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 1x5vA18 ARG 20 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.54 1x5vA18 ARG 20 HD2 -0.02 0.02 0.05 -0.04 3.22 3.24 1x5vA18 ARG 20 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 1x5vA18 GLY 21 H -0.01 0.22 0.24 -0.55 8.43 8.33 1x5vA18 GLY 21 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.86 1x5vA18 GLY 21 HA3 -0.01 0.19 0.78 -0.51 4.01 4.46 1x5vA18 LEU 22 H -0.01 0.54 0.15 -0.55 8.37 8.50 1x5vA18 LEU 22 HA 0.00 -0.02 0.96 -0.75 4.35 4.54 1x5vA18 LEU 22 HB2 -0.02 0.21 -0.08 -0.04 1.64 1.72 1x5vA18 LEU 22 HB3 -0.01 -0.03 -0.29 -0.04 1.64 1.28 1x5vA18 LEU 22 HG 0.00 -0.07 -0.21 -0.04 1.64 1.32 1x5vA18 LEU 22 HD13 -0.01 0.04 -0.44 -0.04 0.93 0.48 1x5vA18 LEU 22 HD23 -0.01 0.06 -0.40 -0.04 0.89 0.49 1x5vA18 GLN 23 H 0.00 0.85 0.30 -0.55 8.47 9.08 1x5vA18 GLN 23 HA -0.03 0.12 0.83 -0.75 4.36 4.53 1x5vA18 GLN 23 HB2 0.01 0.02 -0.07 -0.04 2.15 2.07 1x5vA18 GLN 23 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 1x5vA18 GLN 23 HG2 0.02 0.28 0.17 -0.04 2.40 2.83 1x5vA18 GLN 23 HG3 0.03 -0.10 0.13 -0.04 2.39 2.42 1x5vA18 GLN 23 HE21 0.03 0.04 -0.18 -0.04 6.97 6.82 1x5vA18 GLN 23 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.63 1x5vA18 CYS 24 H -0.08 0.21 0.04 -0.55 8.50 8.13 1x5vA18 CYS 24 HA -0.01 0.11 0.46 -0.75 4.58 4.38 1x5vA18 CYS 24 HB2 -0.07 0.01 -0.09 -0.04 2.97 2.79 1x5vA18 CYS 24 HB3 -0.17 -0.04 0.01 -0.04 2.97 2.73 1x5vA18 ARG 25 H 0.05 0.74 0.29 -0.55 8.46 8.99 1x5vA18 ARG 25 HA 0.26 0.08 0.75 -0.75 4.34 4.68 1x5vA18 ARG 25 HB2 0.09 0.16 0.02 -0.04 1.90 2.13 1x5vA18 ARG 25 HB3 0.15 -0.06 0.01 -0.04 1.80 1.86 1x5vA18 ARG 25 HG2 0.08 0.02 -0.24 -0.04 1.67 1.50 1x5vA18 ARG 25 HG3 0.09 -0.00 -0.05 -0.04 1.67 1.66 1x5vA18 ARG 25 HD2 0.16 -0.01 -0.02 -0.04 3.22 3.30 1x5vA18 ARG 25 HD3 0.28 0.03 -0.04 -0.04 3.22 3.45 1x5vA18 TYR 26 H 0.17 0.13 0.09 -0.55 8.29 8.13 1x5vA18 TYR 26 HA 0.09 -0.04 0.33 -0.75 4.56 4.19 1x5vA18 TYR 26 HB2 -0.05 0.00 0.21 -0.04 3.06 3.18 1x5vA18 TYR 26 HB3 -0.04 0.03 0.11 -0.04 2.98 3.03 1x5vA18 TYR 26 HD2 -0.15 -0.01 0.08 -0.04 7.15 7.03 1x5vA18 TYR 26 HE2 -0.40 0.01 0.04 -0.04 6.85 6.46 1x5vA18 GLY 27 H 0.09 0.25 0.31 -0.55 8.43 8.54 1x5vA18 GLY 27 HA2 0.07 -0.06 0.43 -0.51 4.01 3.94 1x5vA18 GLY 27 HA3 0.08 0.14 0.86 -0.51 4.01 4.57 1x5vA18 LYS 28 H 0.07 0.37 -0.14 -0.55 8.42 8.17 1x5vA18 LYS 28 HA 0.04 -0.05 0.75 -0.75 4.32 4.31 1x5vA18 LYS 28 HB2 0.08 0.05 -0.50 -0.04 1.87 1.47 1x5vA18 LYS 28 HB3 0.07 0.00 -0.31 -0.04 1.79 1.52 1x5vA18 LYS 28 HG2 0.06 -0.11 -0.27 -0.04 1.46 1.10 1x5vA18 LYS 28 HG3 0.07 0.07 -0.31 -0.04 1.46 1.25 1x5vA18 LYS 28 HD2 0.12 0.09 -0.04 -0.04 1.69 1.82 1x5vA18 LYS 28 HD3 0.08 -0.03 -0.10 -0.04 1.68 1.59 1x5vA18 LYS 28 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1x5vA18 LYS 28 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 1x5vA18 CYS 29 H 0.03 0.68 -0.04 -0.55 8.50 8.62 1x5vA18 CYS 29 HA 0.02 0.12 0.55 -0.75 4.58 4.51 1x5vA18 CYS 29 HB2 0.00 -0.04 -0.09 -0.04 2.97 2.79 1x5vA18 CYS 29 HB3 0.00 -0.05 -0.33 -0.04 2.97 2.55 1x5vA18 LEU 30 H 0.03 0.71 0.29 -0.55 8.37 8.85 1x5vA18 LEU 30 HA 0.05 0.20 0.84 -0.75 4.35 4.70 1x5vA18 LEU 30 HB2 0.04 -0.04 0.12 -0.04 1.64 1.72 1x5vA18 LEU 30 HB3 0.04 0.01 -0.03 -0.04 1.64 1.62 1x5vA18 LEU 30 HG 0.06 0.05 -0.34 -0.04 1.64 1.36 1x5vA18 LEU 30 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 1x5vA18 LEU 30 HD23 0.05 0.06 0.01 -0.04 0.89 0.97 1x5vA18 VAL 31 H 0.04 0.28 0.11 -0.55 8.24 8.12 1x5vA18 VAL 31 HA 0.01 -0.00 0.57 -0.75 4.13 3.96 1x5vA18 VAL 31 HB 0.02 0.04 -0.02 -0.04 2.12 2.11 1x5vA18 VAL 31 HG13 0.02 0.02 0.01 -0.04 0.97 0.97 1x5vA18 VAL 31 HG23 0.03 0.02 0.10 -0.04 0.95 1.06 1x5vA18 GLN 32 H 0.01 0.28 0.54 -0.55 8.47 8.76 1x5vA18 GLN 32 HA 0.01 0.03 0.51 -0.75 4.36 4.16 1x5vA18 GLN 32 HB2 0.00 0.15 0.15 -0.04 2.15 2.42 1x5vA18 GLN 32 HB3 0.01 -0.05 0.02 -0.04 2.02 1.95 1x5vA18 GLN 32 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.35 1x5vA18 GLN 32 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 1x5vA18 GLN 32 HE21 0.00 -0.01 -0.09 -0.04 6.97 6.82 1x5vA18 GLN 32 HE22 -0.01 -0.00 -0.11 -0.04 7.69 7.53 1x5vA18 VAL 33 H 0.01 0.39 -0.00 -0.55 8.24 8.09 1x5vA18 VAL 33 HA 0.01 0.14 0.34 -0.75 4.13 3.86 1x5vA18 VAL 33 HB 0.00 -0.00 0.05 -0.04 2.12 2.13 1x5vA18 VAL 33 HG13 0.00 0.00 0.02 -0.04 0.97 0.96 1x5vA18 VAL 33 HG23 0.00 0.06 0.03 -0.04 0.95 1.00