============================================================================= 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 -4.824 -7.563 -4.884 -99.200 -91.000 TYR 11 0.840 8.583 -1.876 6.552 -99.200 -91.000 TYR 26 0.840 3.453 -5.181 8.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA14 ALA 1 HA -0.01 -0.08 0.17 -0.75 4.34 3.66 1x5vA14 ALA 1 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.33 1x5vA14 CYS 2 H -0.01 0.02 0.06 -0.55 8.50 8.02 1x5vA14 CYS 2 HA -0.01 0.29 0.47 -0.75 4.58 4.58 1x5vA14 CYS 2 HB2 -0.01 -0.01 -0.12 -0.04 2.97 2.79 1x5vA14 CYS 2 HB3 -0.01 -0.01 0.07 -0.04 2.97 2.98 1x5vA14 GLY 3 H -0.02 0.90 0.47 -0.55 8.43 9.23 1x5vA14 GLY 3 HA2 -0.04 0.03 0.34 -0.51 4.01 3.83 1x5vA14 GLY 3 HA3 -0.03 -0.02 0.26 -0.51 4.01 3.71 1x5vA14 ILE 4 H -0.08 0.10 0.16 -0.55 8.25 7.88 1x5vA14 ILE 4 HA -0.08 0.18 0.47 -0.75 4.18 3.99 1x5vA14 ILE 4 HB -0.23 -0.06 0.09 -0.04 1.89 1.66 1x5vA14 ILE 4 HG12 -0.15 0.02 0.04 -0.04 1.49 1.36 1x5vA14 ILE 4 HG13 -0.39 -0.23 -0.37 -0.04 1.21 0.18 1x5vA14 ILE 4 HG23 -0.08 0.05 0.02 -0.04 0.93 0.87 1x5vA14 ILE 4 HD13 -0.31 0.04 -0.08 -0.04 0.88 0.49 1x5vA14 LEU 5 H -0.12 0.20 0.09 -0.55 8.37 7.99 1x5vA14 LEU 5 HA -0.03 0.05 -0.01 -0.75 4.35 3.60 1x5vA14 LEU 5 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1x5vA14 LEU 5 HB3 -0.02 0.04 0.08 -0.04 1.64 1.70 1x5vA14 LEU 5 HG 0.17 0.05 -0.26 -0.04 1.64 1.56 1x5vA14 LEU 5 HD13 0.09 0.01 -0.02 -0.04 0.93 0.97 1x5vA14 LEU 5 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 1x5vA14 HIS 6 H -0.36 -0.08 -0.92 -0.55 8.41 6.49 1x5vA14 HIS 6 HA -0.01 0.58 0.56 -0.75 4.63 5.00 1x5vA14 HIS 6 HB2 -0.01 -0.01 0.16 -0.04 3.26 3.36 1x5vA14 HIS 6 HB3 -0.01 0.08 -0.08 -0.04 3.20 3.14 1x5vA14 HIS 6 HD2 -0.01 0.01 -0.15 -0.04 6.97 6.78 1x5vA14 HIS 6 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.66 1x5vA14 ASP 7 H -0.06 0.55 0.04 -0.55 8.40 8.39 1x5vA14 ASP 7 HA -0.01 0.12 0.78 -0.75 4.63 4.76 1x5vA14 ASP 7 HB2 -0.09 -0.20 0.13 -0.04 2.71 2.52 1x5vA14 ASP 7 HB3 -0.04 0.02 0.04 -0.04 2.70 2.68 1x5vA14 ASN 8 H 0.02 0.12 0.20 -0.55 8.53 8.32 1x5vA14 ASN 8 HA 0.03 0.26 0.82 -0.75 4.76 5.11 1x5vA14 ASN 8 HB2 0.02 -0.07 0.23 -0.04 2.88 3.02 1x5vA14 ASN 8 HB3 0.03 0.03 0.07 -0.04 2.79 2.87 1x5vA14 ASN 8 HD21 0.03 -0.02 0.03 -0.04 7.03 7.03 1x5vA14 ASN 8 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 1x5vA14 CYS 9 H 0.03 0.51 0.16 -0.55 8.50 8.65 1x5vA14 CYS 9 HA 0.01 0.06 0.67 -0.75 4.58 4.56 1x5vA14 CYS 9 HB2 0.00 0.03 0.00 -0.04 2.97 2.96 1x5vA14 CYS 9 HB3 -0.00 0.08 -0.26 -0.04 2.97 2.75 1x5vA14 VAL 10 H -0.01 0.17 0.11 -0.55 8.24 7.96 1x5vA14 VAL 10 HA 0.07 0.04 0.54 -0.75 4.13 4.03 1x5vA14 VAL 10 HB -0.05 0.04 0.05 -0.04 2.12 2.12 1x5vA14 VAL 10 HG13 -0.09 0.01 -0.05 -0.04 0.97 0.79 1x5vA14 VAL 10 HG23 -0.35 0.02 -0.07 -0.04 0.95 0.51 1x5vA14 TYR 11 H 0.03 0.11 0.02 -0.55 8.29 7.89 1x5vA14 TYR 11 HA 0.03 0.25 0.11 -0.75 4.56 4.21 1x5vA14 TYR 11 HB2 0.11 0.04 0.14 -0.04 3.06 3.31 1x5vA14 TYR 11 HB3 0.15 -0.09 -0.03 -0.04 2.98 2.96 1x5vA14 TYR 11 HD2 0.09 -0.03 0.12 -0.04 7.15 7.29 1x5vA14 TYR 11 HE2 0.03 0.02 0.02 -0.04 6.85 6.89 1x5vA14 VAL 12 H -0.00 0.83 0.17 -0.55 8.24 8.68 1x5vA14 VAL 12 HA -0.02 0.17 0.85 -0.75 4.13 4.38 1x5vA14 VAL 12 HB -0.11 -0.01 -0.16 -0.04 2.12 1.80 1x5vA14 VAL 12 HG13 -0.04 0.10 -0.02 -0.04 0.97 0.96 1x5vA14 VAL 12 HG23 -0.03 -0.05 -0.10 -0.04 0.95 0.73 1x5vA14 PRO 13 HA 0.02 0.08 0.43 -0.51 4.44 4.46 1x5vA14 PRO 13 HB2 0.02 0.05 -0.02 -0.04 2.28 2.30 1x5vA14 PRO 13 HB3 0.04 0.05 0.07 -0.04 2.02 2.13 1x5vA14 PRO 13 HG2 0.04 -0.02 0.09 -0.04 2.03 2.10 1x5vA14 PRO 13 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 1x5vA14 PRO 13 HD2 0.05 0.13 0.15 -0.04 3.68 3.96 1x5vA14 PRO 13 HD3 0.10 0.19 -0.27 -0.04 3.65 3.63 1x5vA14 ALA 14 H 0.01 0.15 -0.12 -0.55 8.40 7.90 1x5vA14 ALA 14 HA 0.01 0.07 0.27 -0.75 4.34 3.93 1x5vA14 ALA 14 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1x5vA14 GLN 15 H -0.00 0.04 -0.81 -0.55 8.47 7.15 1x5vA14 GLN 15 HA -0.01 0.19 0.63 -0.75 4.36 4.42 1x5vA14 GLN 15 HB2 -0.01 0.02 -0.15 -0.04 2.15 1.96 1x5vA14 GLN 15 HB3 -0.02 -0.07 -0.01 -0.04 2.02 1.88 1x5vA14 GLN 15 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 1x5vA14 GLN 15 HG3 -0.01 -0.01 0.11 -0.04 2.39 2.44 1x5vA14 GLN 15 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1x5vA14 GLN 15 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 1x5vA14 ASN 16 H -0.00 0.40 -0.17 -0.55 8.53 8.21 1x5vA14 ASN 16 HA -0.00 0.12 0.59 -0.75 4.76 4.71 1x5vA14 ASN 16 HB2 0.00 -0.14 0.12 -0.04 2.88 2.82 1x5vA14 ASN 16 HB3 0.01 -0.10 0.28 -0.04 2.79 2.94 1x5vA14 ASN 16 HD21 -0.00 0.07 0.05 -0.04 7.03 7.10 1x5vA14 ASN 16 HD22 -0.00 -0.09 0.01 -0.04 7.74 7.62 1x5vA14 PRO 17 HA -0.01 0.11 0.45 -0.51 4.44 4.49 1x5vA14 PRO 17 HB2 -0.01 0.00 0.09 -0.04 2.28 2.32 1x5vA14 PRO 17 HB3 -0.01 0.05 0.15 -0.04 2.02 2.16 1x5vA14 PRO 17 HG2 -0.01 -0.05 0.03 -0.04 2.03 1.96 1x5vA14 PRO 17 HG3 -0.01 -0.01 0.13 -0.04 2.03 2.10 1x5vA14 PRO 17 HD2 -0.01 -0.03 0.27 -0.04 3.68 3.87 1x5vA14 PRO 17 HD3 -0.01 0.37 0.40 -0.04 3.65 4.36 1x5vA14 CYS 18 H -0.01 0.02 -0.33 -0.55 8.50 7.64 1x5vA14 CYS 18 HA -0.02 -0.06 0.55 -0.75 4.58 4.29 1x5vA14 CYS 18 HB2 -0.01 -0.07 -0.07 -0.04 2.97 2.77 1x5vA14 CYS 18 HB3 -0.01 0.12 -0.18 -0.04 2.97 2.87 1x5vA14 CYS 19 H -0.02 0.66 0.07 -0.55 8.50 8.66 1x5vA14 CYS 19 HA -0.01 0.02 0.41 -0.75 4.58 4.25 1x5vA14 CYS 19 HB2 -0.02 0.30 -0.07 -0.04 2.97 3.14 1x5vA14 CYS 19 HB3 -0.02 -0.05 -0.11 -0.04 2.97 2.75 1x5vA14 ARG 20 H -0.01 0.10 0.16 -0.55 8.46 8.16 1x5vA14 ARG 20 HA -0.00 0.07 0.44 -0.75 4.34 4.09 1x5vA14 ARG 20 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.02 1x5vA14 ARG 20 HB3 -0.00 -0.00 0.01 -0.04 1.80 1.77 1x5vA14 ARG 20 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.67 1x5vA14 ARG 20 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 1x5vA14 ARG 20 HD2 -0.00 0.04 0.03 -0.04 3.22 3.24 1x5vA14 ARG 20 HD3 -0.01 0.13 -0.02 -0.04 3.22 3.28 1x5vA14 GLY 21 H -0.00 0.19 0.18 -0.55 8.43 8.25 1x5vA14 GLY 21 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.85 1x5vA14 GLY 21 HA3 -0.00 0.19 0.82 -0.51 4.01 4.50 1x5vA14 LEU 22 H -0.01 0.63 0.03 -0.55 8.37 8.47 1x5vA14 LEU 22 HA -0.01 -0.01 1.01 -0.75 4.35 4.59 1x5vA14 LEU 22 HB2 -0.02 0.07 -0.12 -0.04 1.64 1.53 1x5vA14 LEU 22 HB3 -0.01 -0.02 -0.28 -0.04 1.64 1.28 1x5vA14 LEU 22 HG -0.01 0.07 -0.44 -0.04 1.64 1.21 1x5vA14 LEU 22 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.66 1x5vA14 LEU 22 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.66 1x5vA14 GLN 23 H -0.01 0.74 0.28 -0.55 8.47 8.93 1x5vA14 GLN 23 HA -0.00 0.15 0.96 -0.75 4.36 4.71 1x5vA14 GLN 23 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 1x5vA14 GLN 23 HB3 0.00 0.04 -0.08 -0.04 2.02 1.93 1x5vA14 GLN 23 HG2 0.00 0.07 -0.16 -0.04 2.40 2.27 1x5vA14 GLN 23 HG3 -0.00 -0.07 -0.34 -0.04 2.39 1.93 1x5vA14 GLN 23 HE21 0.01 0.01 -0.05 -0.04 6.97 6.91 1x5vA14 GLN 23 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 1x5vA14 CYS 24 H 0.01 0.20 0.06 -0.55 8.50 8.22 1x5vA14 CYS 24 HA -0.00 0.00 0.40 -0.75 4.58 4.23 1x5vA14 CYS 24 HB2 0.02 -0.04 0.02 -0.04 2.97 2.93 1x5vA14 CYS 24 HB3 0.03 0.13 -0.42 -0.04 2.97 2.67 1x5vA14 ARG 25 H -0.05 0.53 0.41 -0.55 8.46 8.80 1x5vA14 ARG 25 HA -0.13 0.06 0.81 -0.75 4.34 4.33 1x5vA14 ARG 25 HB2 -0.18 0.00 0.10 -0.04 1.90 1.78 1x5vA14 ARG 25 HB3 -0.25 0.11 0.06 -0.04 1.80 1.69 1x5vA14 ARG 25 HG2 -1.49 -0.03 0.05 -0.04 1.67 0.15 1x5vA14 ARG 25 HG3 -0.53 -0.02 0.08 -0.04 1.67 1.16 1x5vA14 ARG 25 HD2 -0.22 0.01 -0.00 -0.04 3.22 2.96 1x5vA14 ARG 25 HD3 -0.37 0.02 -0.03 -0.04 3.22 2.80 1x5vA14 TYR 26 H -0.42 0.14 0.11 -0.55 8.29 7.56 1x5vA14 TYR 26 HA 0.31 -0.11 0.34 -0.75 4.56 4.35 1x5vA14 TYR 26 HB2 -0.09 0.03 0.13 -0.04 3.06 3.09 1x5vA14 TYR 26 HB3 -0.49 -0.00 0.16 -0.04 2.98 2.61 1x5vA14 TYR 26 HD2 -0.12 0.02 0.12 -0.04 7.15 7.12 1x5vA14 TYR 26 HE2 -0.06 0.02 0.04 -0.04 6.85 6.81 1x5vA14 GLY 27 H 0.17 0.28 0.30 -0.55 8.43 8.63 1x5vA14 GLY 27 HA2 0.10 -0.09 0.36 -0.51 4.01 3.86 1x5vA14 GLY 27 HA3 0.08 0.14 0.85 -0.51 4.01 4.57 1x5vA14 LYS 28 H -0.02 0.30 -0.28 -0.55 8.42 7.87 1x5vA14 LYS 28 HA 0.02 0.14 0.93 -0.75 4.32 4.66 1x5vA14 LYS 28 HB2 0.03 0.08 -0.14 -0.04 1.87 1.80 1x5vA14 LYS 28 HB3 0.02 -0.03 -0.27 -0.04 1.79 1.47 1x5vA14 LYS 28 HG2 -0.04 -0.02 -0.11 -0.04 1.46 1.25 1x5vA14 LYS 28 HG3 -0.05 -0.03 -0.21 -0.04 1.46 1.13 1x5vA14 LYS 28 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.50 1x5vA14 LYS 28 HD3 0.00 0.07 -0.10 -0.04 1.68 1.61 1x5vA14 LYS 28 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1x5vA14 LYS 28 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 1x5vA14 CYS 29 H 0.01 0.78 0.19 -0.55 8.50 8.93 1x5vA14 CYS 29 HA -0.01 -0.04 0.70 -0.75 4.58 4.47 1x5vA14 CYS 29 HB2 -0.01 -0.03 -0.07 -0.04 2.97 2.82 1x5vA14 CYS 29 HB3 -0.01 -0.07 -0.03 -0.04 2.97 2.81 1x5vA14 LEU 30 H -0.02 0.77 0.24 -0.55 8.37 8.81 1x5vA14 LEU 30 HA 0.01 0.26 0.99 -0.75 4.35 4.86 1x5vA14 LEU 30 HB2 -0.03 -0.00 0.11 -0.04 1.64 1.68 1x5vA14 LEU 30 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.57 1x5vA14 LEU 30 HG -0.06 0.05 -0.17 -0.04 1.64 1.42 1x5vA14 LEU 30 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1x5vA14 LEU 30 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.79 1x5vA14 VAL 31 H 0.02 0.30 0.19 -0.55 8.24 8.20 1x5vA14 VAL 31 HA -0.00 -0.01 0.68 -0.75 4.13 4.05 1x5vA14 VAL 31 HB 0.02 -0.04 0.15 -0.04 2.12 2.20 1x5vA14 VAL 31 HG13 0.02 0.02 0.14 -0.04 0.97 1.11 1x5vA14 VAL 31 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.78 1x5vA14 GLN 32 H -0.00 0.29 0.48 -0.55 8.47 8.70 1x5vA14 GLN 32 HA -0.00 0.07 0.50 -0.75 4.36 4.17 1x5vA14 GLN 32 HB2 -0.00 -0.06 0.09 -0.04 2.15 2.14 1x5vA14 GLN 32 HB3 -0.00 0.13 0.12 -0.04 2.02 2.23 1x5vA14 GLN 32 HG2 -0.00 -0.04 -0.05 -0.04 2.40 2.27 1x5vA14 GLN 32 HG3 -0.00 -0.00 -0.09 -0.04 2.39 2.25 1x5vA14 GLN 32 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1x5vA14 GLN 32 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1x5vA14 VAL 33 H -0.00 0.53 0.13 -0.55 8.24 8.34 1x5vA14 VAL 33 HA 0.00 0.15 0.48 -0.75 4.13 4.00 1x5vA14 VAL 33 HB -0.00 -0.00 0.07 -0.04 2.12 2.15 1x5vA14 VAL 33 HG13 -0.00 0.00 0.04 -0.04 0.97 0.98 1x5vA14 VAL 33 HG23 -0.00 0.04 0.06 -0.04 0.95 1.00