============================================================================= 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 -5.013 -7.410 -6.431 -99.200 -91.000 TYR 11 0.840 8.293 -0.590 7.180 -99.200 -91.000 TYR 26 0.840 8.251 -5.934 5.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA20 ALA 1 HA -0.01 -0.13 0.22 -0.75 4.34 3.66 1x5vA20 ALA 1 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1x5vA20 CYS 2 H -0.02 0.02 0.08 -0.55 8.50 8.03 1x5vA20 CYS 2 HA -0.01 0.34 0.74 -0.75 4.58 4.89 1x5vA20 CYS 2 HB2 -0.01 0.04 -0.10 -0.04 2.97 2.85 1x5vA20 CYS 2 HB3 -0.01 -0.02 0.02 -0.04 2.97 2.92 1x5vA20 GLY 3 H -0.02 0.79 -0.02 -0.55 8.43 8.63 1x5vA20 GLY 3 HA2 -0.04 0.05 0.51 -0.51 4.01 4.03 1x5vA20 GLY 3 HA3 -0.02 -0.02 0.14 -0.51 4.01 3.59 1x5vA20 ILE 4 H -0.08 0.13 0.15 -0.55 8.25 7.90 1x5vA20 ILE 4 HA -0.07 0.19 0.73 -0.75 4.18 4.27 1x5vA20 ILE 4 HB -0.22 -0.10 0.06 -0.04 1.89 1.59 1x5vA20 ILE 4 HG12 -0.15 0.07 0.02 -0.04 1.49 1.39 1x5vA20 ILE 4 HG13 -0.36 -0.16 -0.34 -0.04 1.21 0.31 1x5vA20 ILE 4 HG23 -0.08 0.09 -0.12 -0.04 0.93 0.78 1x5vA20 ILE 4 HD13 -0.35 0.03 -0.08 -0.04 0.88 0.44 1x5vA20 LEU 5 H -0.09 0.18 0.05 -0.55 8.37 7.96 1x5vA20 LEU 5 HA -0.01 0.03 -0.06 -0.75 4.35 3.57 1x5vA20 LEU 5 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 1x5vA20 LEU 5 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 1x5vA20 LEU 5 HG 0.24 0.06 -0.28 -0.04 1.64 1.62 1x5vA20 LEU 5 HD13 0.09 0.01 -0.03 -0.04 0.93 0.96 1x5vA20 LEU 5 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.76 1x5vA20 HIS 6 H -0.33 -0.08 -0.83 -0.55 8.41 6.63 1x5vA20 HIS 6 HA -0.00 0.20 0.50 -0.75 4.63 4.57 1x5vA20 HIS 6 HB2 -0.00 -0.02 0.16 -0.04 3.26 3.36 1x5vA20 HIS 6 HB3 -0.00 0.09 -0.05 -0.04 3.20 3.20 1x5vA20 HIS 6 HD2 -0.00 0.00 -0.15 -0.04 6.97 6.78 1x5vA20 HIS 6 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 1x5vA20 ASP 7 H -0.04 0.66 0.13 -0.55 8.40 8.60 1x5vA20 ASP 7 HA -0.01 0.17 1.02 -0.75 4.63 5.05 1x5vA20 ASP 7 HB2 -0.10 -0.04 0.07 -0.04 2.71 2.60 1x5vA20 ASP 7 HB3 -0.05 -0.04 0.20 -0.04 2.70 2.77 1x5vA20 ASN 8 H -0.00 0.15 0.18 -0.55 8.53 8.31 1x5vA20 ASN 8 HA -0.02 0.21 0.88 -0.75 4.76 5.08 1x5vA20 ASN 8 HB2 -0.01 -0.07 0.18 -0.04 2.88 2.93 1x5vA20 ASN 8 HB3 -0.03 0.05 0.11 -0.04 2.79 2.88 1x5vA20 ASN 8 HD21 -0.01 -0.03 0.05 -0.04 7.03 7.01 1x5vA20 ASN 8 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 1x5vA20 CYS 9 H -0.03 0.44 -0.14 -0.55 8.50 8.22 1x5vA20 CYS 9 HA -0.00 0.08 0.54 -0.75 4.58 4.44 1x5vA20 CYS 9 HB2 0.01 0.01 0.02 -0.04 2.97 2.96 1x5vA20 CYS 9 HB3 -0.00 0.11 -0.36 -0.04 2.97 2.67 1x5vA20 VAL 10 H 0.03 0.20 0.08 -0.55 8.24 8.01 1x5vA20 VAL 10 HA 0.20 0.02 0.78 -0.75 4.13 4.38 1x5vA20 VAL 10 HB 0.21 0.01 -0.03 -0.04 2.12 2.28 1x5vA20 VAL 10 HG13 0.11 0.02 -0.05 -0.04 0.97 1.01 1x5vA20 VAL 10 HG23 0.02 0.01 -0.06 -0.04 0.95 0.89 1x5vA20 TYR 11 H 0.70 0.10 0.04 -0.55 8.29 8.58 1x5vA20 TYR 11 HA 0.06 0.26 0.09 -0.75 4.56 4.22 1x5vA20 TYR 11 HB2 0.06 0.08 0.16 -0.04 3.06 3.31 1x5vA20 TYR 11 HB3 0.16 -0.18 0.18 -0.04 2.98 3.11 1x5vA20 TYR 11 HD2 0.14 -0.04 0.12 -0.04 7.15 7.33 1x5vA20 TYR 11 HE2 -0.09 0.01 0.04 -0.04 6.85 6.77 1x5vA20 VAL 12 H 0.02 0.58 0.26 -0.55 8.24 8.55 1x5vA20 VAL 12 HA -0.14 0.15 0.84 -0.75 4.13 4.22 1x5vA20 VAL 12 HB -0.07 -0.09 0.05 -0.04 2.12 1.97 1x5vA20 VAL 12 HG13 -0.16 -0.02 -0.26 -0.04 0.97 0.49 1x5vA20 VAL 12 HG23 -0.02 0.10 -0.01 -0.04 0.95 0.97 1x5vA20 PRO 13 HA 0.01 0.06 0.41 -0.51 4.44 4.41 1x5vA20 PRO 13 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1x5vA20 PRO 13 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1x5vA20 PRO 13 HG2 0.05 0.05 0.02 -0.04 2.03 2.10 1x5vA20 PRO 13 HG3 0.06 0.11 0.02 -0.04 2.03 2.18 1x5vA20 PRO 13 HD2 -0.02 0.10 0.04 -0.04 3.68 3.75 1x5vA20 PRO 13 HD3 0.03 0.07 -0.60 -0.04 3.65 3.11 1x5vA20 ALA 14 H -0.03 0.12 -0.24 -0.55 8.40 7.71 1x5vA20 ALA 14 HA -0.01 0.05 0.34 -0.75 4.34 3.97 1x5vA20 ALA 14 HB3 -0.03 0.00 0.03 -0.04 1.41 1.37 1x5vA20 GLN 15 H -0.03 0.12 -0.52 -0.55 8.47 7.49 1x5vA20 GLN 15 HA -0.01 0.19 0.78 -0.75 4.36 4.56 1x5vA20 GLN 15 HB2 -0.02 -0.03 0.09 -0.04 2.15 2.14 1x5vA20 GLN 15 HB3 -0.02 0.01 0.11 -0.04 2.02 2.09 1x5vA20 GLN 15 HG2 -0.03 -0.12 -0.25 -0.04 2.40 1.96 1x5vA20 GLN 15 HG3 -0.02 -0.02 -0.05 -0.04 2.39 2.26 1x5vA20 GLN 15 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1x5vA20 GLN 15 HE22 -0.02 -0.09 -0.15 -0.04 7.69 7.39 1x5vA20 ASN 16 H -0.01 0.42 -0.37 -0.55 8.53 8.02 1x5vA20 ASN 16 HA -0.00 0.02 0.36 -0.75 4.76 4.38 1x5vA20 ASN 16 HB2 0.00 0.12 0.28 -0.04 2.88 3.25 1x5vA20 ASN 16 HB3 -0.00 0.01 0.16 -0.04 2.79 2.91 1x5vA20 ASN 16 HD21 0.01 -0.02 0.09 -0.04 7.03 7.07 1x5vA20 ASN 16 HD22 0.01 0.28 0.14 -0.04 7.74 8.12 1x5vA20 PRO 17 HA -0.01 0.14 0.52 -0.51 4.44 4.59 1x5vA20 PRO 17 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.26 1x5vA20 PRO 17 HB3 -0.01 0.08 0.17 -0.04 2.02 2.21 1x5vA20 PRO 17 HG2 -0.00 -0.07 0.03 -0.04 2.03 1.95 1x5vA20 PRO 17 HG3 0.00 0.00 0.09 -0.04 2.03 2.08 1x5vA20 PRO 17 HD2 0.00 -0.05 0.19 -0.04 3.68 3.78 1x5vA20 PRO 17 HD3 -0.00 0.31 0.20 -0.04 3.65 4.12 1x5vA20 CYS 18 H -0.00 0.05 -0.19 -0.55 8.50 7.81 1x5vA20 CYS 18 HA -0.02 0.03 0.64 -0.75 4.58 4.48 1x5vA20 CYS 18 HB2 -0.00 0.04 -0.10 -0.04 2.97 2.86 1x5vA20 CYS 18 HB3 -0.01 0.10 -0.08 -0.04 2.97 2.94 1x5vA20 CYS 19 H -0.02 0.51 0.16 -0.55 8.50 8.61 1x5vA20 CYS 19 HA -0.01 0.09 0.62 -0.75 4.58 4.53 1x5vA20 CYS 19 HB2 -0.02 0.01 0.08 -0.04 2.97 3.00 1x5vA20 CYS 19 HB3 -0.01 0.04 -0.05 -0.04 2.97 2.91 1x5vA20 ARG 20 H -0.00 0.13 0.15 -0.55 8.46 8.19 1x5vA20 ARG 20 HA -0.00 0.01 0.39 -0.75 4.34 3.98 1x5vA20 ARG 20 HB2 -0.00 -0.02 0.19 -0.04 1.90 2.02 1x5vA20 ARG 20 HB3 -0.00 0.00 0.04 -0.04 1.80 1.80 1x5vA20 ARG 20 HG2 -0.00 0.02 0.13 -0.04 1.67 1.78 1x5vA20 ARG 20 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 1x5vA20 ARG 20 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.18 1x5vA20 ARG 20 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1x5vA20 GLY 21 H 0.00 0.17 0.24 -0.55 8.43 8.29 1x5vA20 GLY 21 HA2 0.00 -0.00 0.37 -0.51 4.01 3.87 1x5vA20 GLY 21 HA3 0.00 0.18 0.80 -0.51 4.01 4.48 1x5vA20 LEU 22 H 0.00 0.56 0.20 -0.55 8.37 8.58 1x5vA20 LEU 22 HA 0.00 -0.10 1.03 -0.75 4.35 4.53 1x5vA20 LEU 22 HB2 -0.01 0.06 -0.03 -0.04 1.64 1.63 1x5vA20 LEU 22 HB3 -0.00 0.05 -0.23 -0.04 1.64 1.42 1x5vA20 LEU 22 HG -0.01 0.05 -0.27 -0.04 1.64 1.37 1x5vA20 LEU 22 HD13 -0.03 -0.05 -0.08 -0.04 0.93 0.73 1x5vA20 LEU 22 HD23 -0.00 0.00 -0.21 -0.04 0.89 0.65 1x5vA20 GLN 23 H 0.01 0.69 0.19 -0.55 8.47 8.82 1x5vA20 GLN 23 HA 0.02 0.12 0.77 -0.75 4.36 4.51 1x5vA20 GLN 23 HB2 0.02 -0.01 -0.08 -0.04 2.15 2.04 1x5vA20 GLN 23 HB3 0.02 -0.00 -0.08 -0.04 2.02 1.92 1x5vA20 GLN 23 HG2 0.04 -0.03 -0.34 -0.04 2.40 2.03 1x5vA20 GLN 23 HG3 0.03 0.03 -0.12 -0.04 2.39 2.29 1x5vA20 GLN 23 HE21 0.03 0.01 -0.08 -0.04 6.97 6.89 1x5vA20 GLN 23 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1x5vA20 CYS 24 H 0.03 0.25 0.03 -0.55 8.50 8.26 1x5vA20 CYS 24 HA 0.03 0.02 0.60 -0.75 4.58 4.47 1x5vA20 CYS 24 HB2 0.02 -0.02 -0.03 -0.04 2.97 2.89 1x5vA20 CYS 24 HB3 0.03 -0.03 0.06 -0.04 2.97 2.99 1x5vA20 ARG 25 H 0.04 0.56 0.29 -0.55 8.46 8.80 1x5vA20 ARG 25 HA 0.12 0.06 0.79 -0.75 4.34 4.56 1x5vA20 ARG 25 HB2 0.04 0.20 0.11 -0.04 1.90 2.21 1x5vA20 ARG 25 HB3 0.06 -0.05 0.04 -0.04 1.80 1.80 1x5vA20 ARG 25 HG2 0.05 -0.04 -0.12 -0.04 1.67 1.52 1x5vA20 ARG 25 HG3 0.04 0.11 -0.15 -0.04 1.67 1.63 1x5vA20 ARG 25 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 1x5vA20 ARG 25 HD3 0.02 0.03 -0.02 -0.04 3.22 3.22 1x5vA20 TYR 26 H 0.20 0.14 0.11 -0.55 8.29 8.19 1x5vA20 TYR 26 HA 0.15 -0.16 0.43 -0.75 4.56 4.23 1x5vA20 TYR 26 HB2 -0.22 -0.03 0.22 -0.04 3.06 2.99 1x5vA20 TYR 26 HB3 -0.14 0.03 0.23 -0.04 2.98 3.06 1x5vA20 TYR 26 HD2 0.11 -0.10 0.07 -0.04 7.15 7.19 1x5vA20 TYR 26 HE2 0.04 0.01 -0.01 -0.04 6.85 6.84 1x5vA20 GLY 27 H -0.11 0.76 0.47 -0.55 8.43 9.01 1x5vA20 GLY 27 HA2 -0.28 -0.09 0.41 -0.51 4.01 3.55 1x5vA20 GLY 27 HA3 -0.23 0.14 0.89 -0.51 4.01 4.31 1x5vA20 LYS 28 H -0.03 0.38 -0.25 -0.55 8.42 7.97 1x5vA20 LYS 28 HA -0.01 0.10 0.92 -0.75 4.32 4.58 1x5vA20 LYS 28 HB2 -0.02 -0.01 -0.31 -0.04 1.87 1.50 1x5vA20 LYS 28 HB3 -0.00 -0.03 -0.07 -0.04 1.79 1.64 1x5vA20 LYS 28 HG2 0.02 0.13 -0.43 -0.04 1.46 1.13 1x5vA20 LYS 28 HG3 0.02 -0.04 -0.19 -0.04 1.46 1.21 1x5vA20 LYS 28 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 1x5vA20 LYS 28 HD3 0.01 -0.04 -0.12 -0.04 1.68 1.49 1x5vA20 LYS 28 HE2 0.04 0.15 -0.02 -0.04 2.99 3.12 1x5vA20 LYS 28 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.96 1x5vA20 CYS 29 H 0.00 0.82 0.28 -0.55 8.50 9.05 1x5vA20 CYS 29 HA 0.02 -0.05 0.89 -0.75 4.58 4.69 1x5vA20 CYS 29 HB2 -0.00 -0.05 -0.01 -0.04 2.97 2.87 1x5vA20 CYS 29 HB3 -0.02 0.12 0.16 -0.04 2.97 3.19 1x5vA20 LEU 30 H 0.02 0.78 0.25 -0.55 8.37 8.86 1x5vA20 LEU 30 HA 0.02 0.31 0.88 -0.75 4.35 4.80 1x5vA20 LEU 30 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 1x5vA20 LEU 30 HB3 0.02 -0.04 0.11 -0.04 1.64 1.69 1x5vA20 LEU 30 HG 0.02 0.01 -0.37 -0.04 1.64 1.26 1x5vA20 LEU 30 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 1x5vA20 LEU 30 HD23 0.03 0.06 0.01 -0.04 0.89 0.94 1x5vA20 VAL 31 H 0.02 0.21 0.16 -0.55 8.24 8.08 1x5vA20 VAL 31 HA 0.01 0.07 0.75 -0.75 4.13 4.21 1x5vA20 VAL 31 HB 0.01 -0.01 0.14 -0.04 2.12 2.22 1x5vA20 VAL 31 HG13 0.01 0.03 -0.15 -0.04 0.97 0.81 1x5vA20 VAL 31 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 1x5vA20 GLN 32 H 0.01 0.34 0.37 -0.55 8.47 8.64 1x5vA20 GLN 32 HA 0.01 0.01 0.50 -0.75 4.36 4.13 1x5vA20 GLN 32 HB2 0.01 -0.12 -0.22 -0.04 2.15 1.78 1x5vA20 GLN 32 HB3 0.01 0.16 0.07 -0.04 2.02 2.22 1x5vA20 GLN 32 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.29 1x5vA20 GLN 32 HG3 0.01 -0.02 -0.12 -0.04 2.39 2.22 1x5vA20 GLN 32 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1x5vA20 GLN 32 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.55 1x5vA20 VAL 33 H 0.01 0.31 0.22 -0.55 8.24 8.23 1x5vA20 VAL 33 HA 0.01 0.22 0.64 -0.75 4.13 4.24 1x5vA20 VAL 33 HB 0.01 0.00 0.09 -0.04 2.12 2.18 1x5vA20 VAL 33 HG13 0.01 -0.00 0.03 -0.04 0.97 0.96 1x5vA20 VAL 33 HG23 0.01 0.08 -0.13 -0.04 0.95 0.87