============================================================================= 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 -5.245 -7.019 -6.707 -99.200 -91.000 TYR 11 0.840 3.808 1.714 7.508 -99.200 -91.000 TYR 26 0.840 8.793 -4.252 5.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA22 ALA 1 HA -0.02 -0.12 0.20 -0.75 4.34 3.65 1x5vA22 ALA 1 HB3 -0.02 -0.01 0.00 -0.04 1.41 1.34 1x5vA22 CYS 2 H -0.02 0.07 0.07 -0.55 8.50 8.06 1x5vA22 CYS 2 HA -0.02 0.34 0.86 -0.75 4.58 5.00 1x5vA22 CYS 2 HB2 -0.02 -0.00 0.08 -0.04 2.97 2.99 1x5vA22 CYS 2 HB3 -0.02 -0.08 0.09 -0.04 2.97 2.91 1x5vA22 GLY 3 H -0.03 0.92 0.02 -0.55 8.43 8.80 1x5vA22 GLY 3 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 1x5vA22 GLY 3 HA3 -0.03 -0.03 0.00 -0.51 4.01 3.44 1x5vA22 ILE 4 H -0.09 0.14 0.14 -0.55 8.25 7.89 1x5vA22 ILE 4 HA -0.07 0.20 0.77 -0.75 4.18 4.32 1x5vA22 ILE 4 HB -0.24 -0.08 0.03 -0.04 1.89 1.57 1x5vA22 ILE 4 HG12 -0.18 0.07 0.03 -0.04 1.49 1.36 1x5vA22 ILE 4 HG13 -0.46 -0.15 -0.37 -0.04 1.21 0.19 1x5vA22 ILE 4 HG23 -0.08 0.09 -0.11 -0.04 0.93 0.79 1x5vA22 ILE 4 HD13 -0.38 0.03 -0.07 -0.04 0.88 0.43 1x5vA22 LEU 5 H -0.07 0.20 0.04 -0.55 8.37 8.00 1x5vA22 LEU 5 HA 0.00 0.04 -0.14 -0.75 4.35 3.50 1x5vA22 LEU 5 HB2 0.06 0.01 0.08 -0.04 1.64 1.75 1x5vA22 LEU 5 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 1x5vA22 LEU 5 HG 0.23 -0.01 -0.15 -0.04 1.64 1.67 1x5vA22 LEU 5 HD13 0.10 0.01 -0.05 -0.04 0.93 0.96 1x5vA22 LEU 5 HD23 0.03 -0.01 0.01 -0.04 0.89 0.89 1x5vA22 HIS 6 H -0.31 -0.07 -0.96 -0.55 8.41 6.53 1x5vA22 HIS 6 HA 0.00 0.23 0.61 -0.75 4.63 4.72 1x5vA22 HIS 6 HB2 0.00 -0.00 0.16 -0.04 3.26 3.38 1x5vA22 HIS 6 HB3 0.00 0.07 -0.07 -0.04 3.20 3.17 1x5vA22 HIS 6 HD2 0.00 -0.01 -0.16 -0.04 6.97 6.75 1x5vA22 HIS 6 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 1x5vA22 ASP 7 H -0.05 0.52 0.13 -0.55 8.40 8.45 1x5vA22 ASP 7 HA -0.02 0.21 0.85 -0.75 4.63 4.91 1x5vA22 ASP 7 HB2 -0.12 -0.13 0.07 -0.04 2.71 2.48 1x5vA22 ASP 7 HB3 -0.06 -0.02 0.04 -0.04 2.70 2.62 1x5vA22 ASN 8 H -0.02 0.18 0.18 -0.55 8.53 8.33 1x5vA22 ASN 8 HA -0.01 0.21 1.10 -0.75 4.76 5.30 1x5vA22 ASN 8 HB2 -0.01 -0.07 0.18 -0.04 2.88 2.94 1x5vA22 ASN 8 HB3 -0.02 0.09 0.09 -0.04 2.79 2.91 1x5vA22 ASN 8 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 1x5vA22 ASN 8 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 1x5vA22 CYS 9 H -0.03 0.42 -0.15 -0.55 8.50 8.18 1x5vA22 CYS 9 HA -0.06 0.09 0.64 -0.75 4.58 4.50 1x5vA22 CYS 9 HB2 -0.03 0.08 0.00 -0.04 2.97 2.98 1x5vA22 CYS 9 HB3 -0.03 0.12 -0.28 -0.04 2.97 2.74 1x5vA22 VAL 10 H -0.09 0.21 0.12 -0.55 8.24 7.93 1x5vA22 VAL 10 HA -0.31 0.00 0.77 -0.75 4.13 3.83 1x5vA22 VAL 10 HB -0.38 0.01 -0.07 -0.04 2.12 1.65 1x5vA22 VAL 10 HG13 -0.48 0.02 -0.10 -0.04 0.97 0.36 1x5vA22 VAL 10 HG23 -0.09 0.01 -0.04 -0.04 0.95 0.80 1x5vA22 TYR 11 H 0.18 0.10 -0.01 -0.55 8.29 8.01 1x5vA22 TYR 11 HA 0.04 0.13 0.24 -0.75 4.56 4.22 1x5vA22 TYR 11 HB2 0.15 -0.05 -0.05 -0.04 3.06 3.07 1x5vA22 TYR 11 HB3 0.27 -0.03 0.19 -0.04 2.98 3.37 1x5vA22 TYR 11 HD2 0.05 0.20 0.06 -0.04 7.15 7.43 1x5vA22 TYR 11 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1x5vA22 VAL 12 H -0.06 0.67 0.18 -0.55 8.24 8.48 1x5vA22 VAL 12 HA -0.15 0.19 0.79 -0.75 4.13 4.22 1x5vA22 VAL 12 HB -0.05 0.10 0.03 -0.04 2.12 2.16 1x5vA22 VAL 12 HG13 -0.04 -0.05 -0.09 -0.04 0.97 0.74 1x5vA22 VAL 12 HG23 0.01 -0.02 -0.27 -0.04 0.95 0.63 1x5vA22 PRO 13 HA -0.18 0.08 0.26 -0.51 4.44 4.09 1x5vA22 PRO 13 HB2 -0.11 0.01 0.08 -0.04 2.28 2.22 1x5vA22 PRO 13 HB3 -0.13 0.06 0.06 -0.04 2.02 1.97 1x5vA22 PRO 13 HG2 -0.18 0.06 0.06 -0.04 2.03 1.93 1x5vA22 PRO 13 HG3 -0.50 0.06 0.02 -0.04 2.03 1.57 1x5vA22 PRO 13 HD2 -0.17 0.08 0.14 -0.04 3.68 3.69 1x5vA22 PRO 13 HD3 -0.49 0.32 -0.07 -0.04 3.65 3.37 1x5vA22 ALA 14 H -0.08 0.12 -0.12 -0.55 8.40 7.78 1x5vA22 ALA 14 HA -0.04 0.08 0.33 -0.75 4.34 3.96 1x5vA22 ALA 14 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 1x5vA22 GLN 15 H -0.06 0.12 -0.77 -0.55 8.47 7.21 1x5vA22 GLN 15 HA -0.03 0.22 0.82 -0.75 4.36 4.61 1x5vA22 GLN 15 HB2 -0.03 -0.04 -0.16 -0.04 2.15 1.88 1x5vA22 GLN 15 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.93 1x5vA22 GLN 15 HG2 -0.03 -0.01 0.17 -0.04 2.40 2.49 1x5vA22 GLN 15 HG3 -0.02 0.05 0.05 -0.04 2.39 2.43 1x5vA22 GLN 15 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 1x5vA22 GLN 15 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1x5vA22 ASN 16 H -0.04 0.41 -0.23 -0.55 8.53 8.12 1x5vA22 ASN 16 HA -0.03 0.03 0.70 -0.75 4.76 4.71 1x5vA22 ASN 16 HB2 -0.05 -0.05 0.18 -0.04 2.88 2.92 1x5vA22 ASN 16 HB3 -0.03 0.06 0.23 -0.04 2.79 3.01 1x5vA22 ASN 16 HD21 -0.01 0.07 -0.02 -0.04 7.03 7.03 1x5vA22 ASN 16 HD22 0.01 0.38 0.07 -0.04 7.74 8.15 1x5vA22 PRO 17 HA -0.02 0.13 0.26 -0.51 4.44 4.30 1x5vA22 PRO 17 HB2 -0.02 0.01 0.09 -0.04 2.28 2.32 1x5vA22 PRO 17 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1x5vA22 PRO 17 HG2 -0.02 -0.10 -0.05 -0.04 2.03 1.82 1x5vA22 PRO 17 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 1x5vA22 PRO 17 HD2 -0.01 -0.08 0.20 -0.04 3.68 3.75 1x5vA22 PRO 17 HD3 -0.03 0.49 0.47 -0.04 3.65 4.55 1x5vA22 CYS 18 H -0.01 0.04 -0.50 -0.55 8.50 7.48 1x5vA22 CYS 18 HA -0.02 0.05 0.44 -0.75 4.58 4.29 1x5vA22 CYS 18 HB2 0.00 0.16 -0.23 -0.04 2.97 2.86 1x5vA22 CYS 18 HB3 -0.01 0.03 -0.19 -0.04 2.97 2.76 1x5vA22 CYS 19 H -0.02 0.53 0.19 -0.55 8.50 8.66 1x5vA22 CYS 19 HA -0.01 0.02 0.46 -0.75 4.58 4.29 1x5vA22 CYS 19 HB2 -0.01 -0.05 0.03 -0.04 2.97 2.90 1x5vA22 CYS 19 HB3 -0.01 0.01 0.03 -0.04 2.97 2.96 1x5vA22 ARG 20 H -0.00 0.10 0.17 -0.55 8.46 8.17 1x5vA22 ARG 20 HA -0.00 0.04 0.37 -0.75 4.34 4.00 1x5vA22 ARG 20 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 1x5vA22 ARG 20 HB3 -0.00 0.03 0.18 -0.04 1.80 1.97 1x5vA22 ARG 20 HG2 -0.00 -0.06 0.14 -0.04 1.67 1.71 1x5vA22 ARG 20 HG3 0.00 0.02 0.11 -0.04 1.67 1.75 1x5vA22 ARG 20 HD2 -0.00 0.01 0.06 -0.04 3.22 3.25 1x5vA22 ARG 20 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.20 1x5vA22 GLY 21 H 0.01 0.18 0.22 -0.55 8.43 8.29 1x5vA22 GLY 21 HA2 0.01 -0.01 0.39 -0.51 4.01 3.88 1x5vA22 GLY 21 HA3 0.01 0.15 0.82 -0.51 4.01 4.47 1x5vA22 LEU 22 H 0.00 0.83 0.15 -0.55 8.37 8.81 1x5vA22 LEU 22 HA 0.01 0.01 1.00 -0.75 4.35 4.62 1x5vA22 LEU 22 HB2 -0.00 0.03 -0.07 -0.04 1.64 1.56 1x5vA22 LEU 22 HB3 0.00 -0.04 -0.17 -0.04 1.64 1.39 1x5vA22 LEU 22 HG -0.00 0.09 -0.20 -0.04 1.64 1.48 1x5vA22 LEU 22 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 1x5vA22 LEU 22 HD23 0.01 -0.00 -0.21 -0.04 0.89 0.65 1x5vA22 GLN 23 H 0.03 0.81 0.33 -0.55 8.47 9.08 1x5vA22 GLN 23 HA 0.05 0.13 0.86 -0.75 4.36 4.64 1x5vA22 GLN 23 HB2 0.05 0.04 -0.23 -0.04 2.15 1.97 1x5vA22 GLN 23 HB3 0.06 -0.03 -0.05 -0.04 2.02 1.97 1x5vA22 GLN 23 HG2 0.20 0.12 -0.22 -0.04 2.40 2.47 1x5vA22 GLN 23 HG3 0.12 -0.00 0.01 -0.04 2.39 2.48 1x5vA22 GLN 23 HE21 0.08 0.03 -0.06 -0.04 6.97 6.98 1x5vA22 GLN 23 HE22 0.10 -0.02 -0.05 -0.04 7.69 7.68 1x5vA22 CYS 24 H 0.09 0.17 0.05 -0.55 8.50 8.26 1x5vA22 CYS 24 HA 0.05 0.00 0.43 -0.75 4.58 4.31 1x5vA22 CYS 24 HB2 0.09 -0.03 -0.14 -0.04 2.97 2.85 1x5vA22 CYS 24 HB3 0.06 0.15 -0.59 -0.04 2.97 2.55 1x5vA22 ARG 25 H 0.05 0.60 0.40 -0.55 8.46 8.96 1x5vA22 ARG 25 HA 0.02 0.06 0.77 -0.75 4.34 4.45 1x5vA22 ARG 25 HB2 0.01 -0.01 0.11 -0.04 1.90 1.96 1x5vA22 ARG 25 HB3 0.03 0.25 0.19 -0.04 1.80 2.22 1x5vA22 ARG 25 HG2 0.02 0.02 -0.06 -0.04 1.67 1.61 1x5vA22 ARG 25 HG3 0.06 0.00 -0.35 -0.04 1.67 1.34 1x5vA22 ARG 25 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1x5vA22 ARG 25 HD3 -0.04 -0.07 0.12 -0.04 3.22 3.19 1x5vA22 TYR 26 H 0.13 0.17 0.07 -0.55 8.29 8.11 1x5vA22 TYR 26 HA 0.09 -0.21 0.49 -0.75 4.56 4.17 1x5vA22 TYR 26 HB2 0.05 0.02 0.21 -0.04 3.06 3.30 1x5vA22 TYR 26 HB3 0.01 0.04 0.25 -0.04 2.98 3.24 1x5vA22 TYR 26 HD2 0.08 0.01 0.06 -0.04 7.15 7.25 1x5vA22 TYR 26 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 1x5vA22 GLY 27 H -0.08 0.83 0.62 -0.55 8.43 9.26 1x5vA22 GLY 27 HA2 -0.09 -0.09 0.33 -0.51 4.01 3.66 1x5vA22 GLY 27 HA3 0.01 0.09 0.61 -0.51 4.01 4.21 1x5vA22 LYS 28 H 0.02 0.27 0.03 -0.55 8.42 8.19 1x5vA22 LYS 28 HA -0.00 0.05 1.14 -0.75 4.32 4.75 1x5vA22 LYS 28 HB2 0.02 0.12 0.05 -0.04 1.87 2.02 1x5vA22 LYS 28 HB3 0.01 -0.03 -0.26 -0.04 1.79 1.48 1x5vA22 LYS 28 HG2 0.02 -0.08 -0.09 -0.04 1.46 1.27 1x5vA22 LYS 28 HG3 0.02 -0.01 -0.20 -0.04 1.46 1.23 1x5vA22 LYS 28 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.57 1x5vA22 LYS 28 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.55 1x5vA22 LYS 28 HE2 0.03 0.13 -0.05 -0.04 2.99 3.07 1x5vA22 LYS 28 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 1x5vA22 CYS 29 H 0.00 0.84 0.33 -0.55 8.50 9.12 1x5vA22 CYS 29 HA 0.03 -0.06 0.48 -0.75 4.58 4.27 1x5vA22 CYS 29 HB2 -0.01 -0.07 -0.13 -0.04 2.97 2.71 1x5vA22 CYS 29 HB3 -0.02 0.28 -0.02 -0.04 2.97 3.17 1x5vA22 LEU 30 H 0.03 0.66 0.22 -0.55 8.37 8.73 1x5vA22 LEU 30 HA 0.03 0.22 0.90 -0.75 4.35 4.74 1x5vA22 LEU 30 HB2 0.02 0.06 0.00 -0.04 1.64 1.69 1x5vA22 LEU 30 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 1x5vA22 LEU 30 HG 0.02 0.03 -0.31 -0.04 1.64 1.35 1x5vA22 LEU 30 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1x5vA22 LEU 30 HD23 0.02 0.06 -0.04 -0.04 0.89 0.90 1x5vA22 VAL 31 H 0.02 0.21 0.15 -0.55 8.24 8.07 1x5vA22 VAL 31 HA 0.02 0.08 0.67 -0.75 4.13 4.14 1x5vA22 VAL 31 HB 0.02 -0.01 0.18 -0.04 2.12 2.27 1x5vA22 VAL 31 HG13 0.01 0.01 -0.16 -0.04 0.97 0.80 1x5vA22 VAL 31 HG23 0.03 0.00 0.04 -0.04 0.95 0.98 1x5vA22 GLN 32 H 0.02 0.35 0.39 -0.55 8.47 8.68 1x5vA22 GLN 32 HA 0.02 -0.01 0.62 -0.75 4.36 4.24 1x5vA22 GLN 32 HB2 0.03 -0.08 0.00 -0.04 2.15 2.06 1x5vA22 GLN 32 HB3 0.02 0.21 0.10 -0.04 2.02 2.31 1x5vA22 GLN 32 HG2 0.03 -0.03 -0.03 -0.04 2.40 2.32 1x5vA22 GLN 32 HG3 0.04 -0.02 -0.08 -0.04 2.39 2.28 1x5vA22 GLN 32 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.85 1x5vA22 GLN 32 HE22 0.02 -0.02 -0.11 -0.04 7.69 7.54 1x5vA22 VAL 33 H 0.01 0.28 0.14 -0.55 8.24 8.12 1x5vA22 VAL 33 HA 0.01 0.18 0.45 -0.75 4.13 4.01 1x5vA22 VAL 33 HB 0.01 0.08 -0.25 -0.04 2.12 1.92 1x5vA22 VAL 33 HG13 0.01 0.04 -0.03 -0.04 0.97 0.94 1x5vA22 VAL 33 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94