============================================================================= 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 -4.560 -7.590 -6.311 -99.200 -91.000 TYR 11 0.840 9.508 -1.232 5.992 -99.200 -91.000 TYR 26 0.840 6.233 -2.924 8.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5vA21 ALA 1 HA -0.01 -0.13 0.22 -0.75 4.34 3.66 1x5vA21 ALA 1 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.39 1x5vA21 CYS 2 H -0.02 0.02 0.06 -0.55 8.50 8.01 1x5vA21 CYS 2 HA -0.02 0.28 0.72 -0.75 4.58 4.80 1x5vA21 CYS 2 HB2 -0.02 0.09 -0.02 -0.04 2.97 2.99 1x5vA21 CYS 2 HB3 -0.02 -0.01 0.04 -0.04 2.97 2.94 1x5vA21 GLY 3 H -0.02 0.83 -0.03 -0.55 8.43 8.66 1x5vA21 GLY 3 HA2 -0.04 0.05 0.48 -0.51 4.01 3.99 1x5vA21 GLY 3 HA3 -0.03 -0.02 0.17 -0.51 4.01 3.61 1x5vA21 ILE 4 H -0.08 0.16 0.22 -0.55 8.25 8.00 1x5vA21 ILE 4 HA -0.08 0.19 0.73 -0.75 4.18 4.26 1x5vA21 ILE 4 HB -0.22 -0.14 0.07 -0.04 1.89 1.56 1x5vA21 ILE 4 HG12 -0.13 0.16 0.05 -0.04 1.49 1.52 1x5vA21 ILE 4 HG13 -0.37 -0.20 -0.23 -0.04 1.21 0.36 1x5vA21 ILE 4 HG23 -0.08 0.10 -0.14 -0.04 0.93 0.76 1x5vA21 ILE 4 HD13 -0.23 0.03 -0.07 -0.04 0.88 0.56 1x5vA21 LEU 5 H -0.15 0.19 0.05 -0.55 8.37 7.90 1x5vA21 LEU 5 HA -0.03 0.05 -0.12 -0.75 4.35 3.50 1x5vA21 LEU 5 HB2 0.02 -0.03 0.25 -0.04 1.64 1.84 1x5vA21 LEU 5 HB3 -0.02 -0.03 0.09 -0.04 1.64 1.64 1x5vA21 LEU 5 HG -0.05 -0.01 -0.08 -0.04 1.64 1.47 1x5vA21 LEU 5 HD13 0.10 0.02 0.01 -0.04 0.93 1.02 1x5vA21 LEU 5 HD23 -0.01 0.00 0.02 -0.04 0.89 0.87 1x5vA21 HIS 6 H -0.33 -0.08 -0.89 -0.55 8.41 6.56 1x5vA21 HIS 6 HA 0.01 0.14 0.30 -0.75 4.63 4.33 1x5vA21 HIS 6 HB2 0.01 -0.02 0.20 -0.04 3.26 3.41 1x5vA21 HIS 6 HB3 0.01 0.15 0.11 -0.04 3.20 3.42 1x5vA21 HIS 6 HD2 0.00 0.02 -0.17 -0.04 6.97 6.78 1x5vA21 HIS 6 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 1x5vA21 ASP 7 H -0.05 0.69 0.23 -0.55 8.40 8.72 1x5vA21 ASP 7 HA 0.03 0.14 0.91 -0.75 4.63 4.96 1x5vA21 ASP 7 HB2 -0.08 -0.01 0.09 -0.04 2.71 2.66 1x5vA21 ASP 7 HB3 -0.05 -0.07 0.27 -0.04 2.70 2.80 1x5vA21 ASN 8 H 0.03 0.15 0.19 -0.55 8.53 8.36 1x5vA21 ASN 8 HA 0.03 0.25 0.70 -0.75 4.76 4.99 1x5vA21 ASN 8 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 1x5vA21 ASN 8 HB3 0.03 -0.01 0.17 -0.04 2.79 2.94 1x5vA21 ASN 8 HD21 0.03 0.01 0.16 -0.04 7.03 7.19 1x5vA21 ASN 8 HD22 0.01 0.01 0.08 -0.04 7.74 7.81 1x5vA21 CYS 9 H 0.02 0.57 0.15 -0.55 8.50 8.69 1x5vA21 CYS 9 HA -0.01 0.10 0.85 -0.75 4.58 4.77 1x5vA21 CYS 9 HB2 -0.01 0.02 -0.28 -0.04 2.97 2.66 1x5vA21 CYS 9 HB3 0.00 -0.04 -0.27 -0.04 2.97 2.62 1x5vA21 VAL 10 H -0.04 0.21 0.09 -0.55 8.24 7.94 1x5vA21 VAL 10 HA 0.01 0.07 0.78 -0.75 4.13 4.22 1x5vA21 VAL 10 HB -0.22 0.01 -0.05 -0.04 2.12 1.82 1x5vA21 VAL 10 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 1x5vA21 VAL 10 HG23 -0.12 0.01 -0.05 -0.04 0.95 0.75 1x5vA21 TYR 11 H 0.08 0.12 0.01 -0.55 8.29 7.94 1x5vA21 TYR 11 HA -0.22 0.11 0.07 -0.75 4.56 3.76 1x5vA21 TYR 11 HB2 -0.51 0.03 0.07 -0.04 3.06 2.61 1x5vA21 TYR 11 HB3 -1.10 -0.04 0.03 -0.04 2.98 1.83 1x5vA21 TYR 11 HD2 -0.27 -0.02 0.10 -0.04 7.15 6.91 1x5vA21 TYR 11 HE2 -0.01 0.01 0.03 -0.04 6.85 6.84 1x5vA21 VAL 12 H -0.09 0.50 0.34 -0.55 8.24 8.44 1x5vA21 VAL 12 HA -0.12 0.14 0.79 -0.75 4.13 4.19 1x5vA21 VAL 12 HB -0.09 -0.12 -0.06 -0.04 2.12 1.81 1x5vA21 VAL 12 HG13 -0.20 -0.02 -0.24 -0.04 0.97 0.48 1x5vA21 VAL 12 HG23 -0.08 0.06 0.05 -0.04 0.95 0.93 1x5vA21 PRO 13 HA -0.01 0.12 0.58 -0.51 4.44 4.63 1x5vA21 PRO 13 HB2 0.01 0.06 0.03 -0.04 2.28 2.33 1x5vA21 PRO 13 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 1x5vA21 PRO 13 HG2 0.01 -0.02 0.13 -0.04 2.03 2.10 1x5vA21 PRO 13 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 1x5vA21 PRO 13 HD2 -0.03 0.13 0.14 -0.04 3.68 3.88 1x5vA21 PRO 13 HD3 0.00 0.18 -0.23 -0.04 3.65 3.56 1x5vA21 ALA 14 H -0.02 0.19 0.02 -0.55 8.40 8.04 1x5vA21 ALA 14 HA -0.01 0.10 0.33 -0.75 4.34 4.00 1x5vA21 ALA 14 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1x5vA21 GLN 15 H -0.03 -0.06 -1.15 -0.55 8.47 6.69 1x5vA21 GLN 15 HA -0.03 0.19 0.64 -0.75 4.36 4.42 1x5vA21 GLN 15 HB2 -0.04 -0.00 -0.22 -0.04 2.15 1.85 1x5vA21 GLN 15 HB3 -0.06 -0.07 -0.05 -0.04 2.02 1.81 1x5vA21 GLN 15 HG2 -0.04 0.01 0.11 -0.04 2.40 2.44 1x5vA21 GLN 15 HG3 -0.03 0.04 0.04 -0.04 2.39 2.39 1x5vA21 GLN 15 HE21 -0.06 0.01 0.01 -0.04 6.97 6.89 1x5vA21 GLN 15 HE22 -0.06 -0.02 -0.02 -0.04 7.69 7.55 1x5vA21 ASN 16 H -0.02 0.34 -0.20 -0.55 8.53 8.11 1x5vA21 ASN 16 HA -0.03 0.16 0.55 -0.75 4.76 4.69 1x5vA21 ASN 16 HB2 -0.01 0.06 0.34 -0.04 2.88 3.23 1x5vA21 ASN 16 HB3 -0.01 -0.02 0.21 -0.04 2.79 2.93 1x5vA21 ASN 16 HD21 -0.01 -0.02 0.14 -0.04 7.03 7.10 1x5vA21 ASN 16 HD22 -0.01 0.07 0.08 -0.04 7.74 7.84 1x5vA21 PRO 17 HA -0.02 0.13 0.54 -0.51 4.44 4.59 1x5vA21 PRO 17 HB2 -0.02 -0.02 0.12 -0.04 2.28 2.31 1x5vA21 PRO 17 HB3 -0.03 0.08 0.16 -0.04 2.02 2.20 1x5vA21 PRO 17 HG2 -0.03 -0.08 0.03 -0.04 2.03 1.92 1x5vA21 PRO 17 HG3 -0.03 0.01 0.13 -0.04 2.03 2.10 1x5vA21 PRO 17 HD2 -0.03 -0.03 0.29 -0.04 3.68 3.86 1x5vA21 PRO 17 HD3 -0.04 0.35 0.35 -0.04 3.65 4.27 1x5vA21 CYS 18 H -0.02 0.07 -0.22 -0.55 8.50 7.79 1x5vA21 CYS 18 HA -0.02 -0.02 0.64 -0.75 4.58 4.42 1x5vA21 CYS 18 HB2 -0.01 0.05 -0.04 -0.04 2.97 2.92 1x5vA21 CYS 18 HB3 -0.02 0.10 -0.02 -0.04 2.97 2.99 1x5vA21 CYS 19 H -0.02 0.48 0.17 -0.55 8.50 8.57 1x5vA21 CYS 19 HA -0.01 0.09 0.70 -0.75 4.58 4.60 1x5vA21 CYS 19 HB2 -0.02 0.01 0.09 -0.04 2.97 3.00 1x5vA21 CYS 19 HB3 -0.01 0.03 -0.05 -0.04 2.97 2.89 1x5vA21 ARG 20 H -0.01 0.14 0.15 -0.55 8.46 8.19 1x5vA21 ARG 20 HA -0.01 0.00 0.29 -0.75 4.34 3.87 1x5vA21 ARG 20 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.02 1x5vA21 ARG 20 HB3 -0.00 0.00 0.04 -0.04 1.80 1.80 1x5vA21 ARG 20 HG2 -0.01 0.01 0.13 -0.04 1.67 1.77 1x5vA21 ARG 20 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 1x5vA21 ARG 20 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 1x5vA21 ARG 20 HD3 -0.01 0.08 -0.03 -0.04 3.22 3.22 1x5vA21 GLY 21 H -0.00 0.17 0.21 -0.55 8.43 8.26 1x5vA21 GLY 21 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 1x5vA21 GLY 21 HA3 -0.00 0.15 0.66 -0.51 4.01 4.31 1x5vA21 LEU 22 H -0.01 0.70 0.22 -0.55 8.37 8.74 1x5vA21 LEU 22 HA -0.00 -0.12 1.05 -0.75 4.35 4.53 1x5vA21 LEU 22 HB2 -0.02 0.10 0.03 -0.04 1.64 1.72 1x5vA21 LEU 22 HB3 -0.01 0.02 -0.26 -0.04 1.64 1.34 1x5vA21 LEU 22 HG -0.01 -0.10 -0.19 -0.04 1.64 1.29 1x5vA21 LEU 22 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.63 1x5vA21 LEU 22 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.70 1x5vA21 GLN 23 H 0.01 0.58 0.36 -0.55 8.47 8.87 1x5vA21 GLN 23 HA 0.01 0.08 0.70 -0.75 4.36 4.40 1x5vA21 GLN 23 HB2 0.02 0.00 0.02 -0.04 2.15 2.15 1x5vA21 GLN 23 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 1x5vA21 GLN 23 HG2 0.03 0.05 -0.43 -0.04 2.40 2.02 1x5vA21 GLN 23 HG3 0.03 -0.00 -0.04 -0.04 2.39 2.33 1x5vA21 GLN 23 HE21 0.07 0.04 -0.16 -0.04 6.97 6.88 1x5vA21 GLN 23 HE22 0.05 -0.01 -0.08 -0.04 7.69 7.61 1x5vA21 CYS 24 H 0.01 0.19 0.12 -0.55 8.50 8.27 1x5vA21 CYS 24 HA 0.01 0.09 0.80 -0.75 4.58 4.72 1x5vA21 CYS 24 HB2 -0.01 -0.02 0.00 -0.04 2.97 2.90 1x5vA21 CYS 24 HB3 -0.01 -0.03 0.06 -0.04 2.97 2.95 1x5vA21 ARG 25 H 0.03 0.67 0.25 -0.55 8.46 8.86 1x5vA21 ARG 25 HA 0.12 0.08 0.80 -0.75 4.34 4.58 1x5vA21 ARG 25 HB2 0.07 -0.04 -0.12 -0.04 1.90 1.77 1x5vA21 ARG 25 HB3 0.06 0.18 0.02 -0.04 1.80 2.03 1x5vA21 ARG 25 HG2 0.12 0.09 -0.20 -0.04 1.67 1.64 1x5vA21 ARG 25 HG3 0.15 -0.09 0.04 -0.04 1.67 1.73 1x5vA21 ARG 25 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.16 1x5vA21 ARG 25 HD3 0.05 0.02 -0.09 -0.04 3.22 3.16 1x5vA21 TYR 26 H 0.41 0.13 0.10 -0.55 8.29 8.37 1x5vA21 TYR 26 HA 0.10 -0.07 0.36 -0.75 4.56 4.20 1x5vA21 TYR 26 HB2 -0.03 0.00 0.21 -0.04 3.06 3.19 1x5vA21 TYR 26 HB3 -0.04 0.03 0.10 -0.04 2.98 3.03 1x5vA21 TYR 26 HD2 -0.18 -0.01 0.09 -0.04 7.15 7.01 1x5vA21 TYR 26 HE2 -0.52 0.02 0.04 -0.04 6.85 6.34 1x5vA21 GLY 27 H 0.08 0.31 0.33 -0.55 8.43 8.60 1x5vA21 GLY 27 HA2 0.07 -0.08 0.41 -0.51 4.01 3.90 1x5vA21 GLY 27 HA3 0.07 0.14 0.89 -0.51 4.01 4.61 1x5vA21 LYS 28 H 0.06 0.37 -0.17 -0.55 8.42 8.14 1x5vA21 LYS 28 HA 0.03 0.10 0.99 -0.75 4.32 4.69 1x5vA21 LYS 28 HB2 0.05 0.01 -0.18 -0.04 1.87 1.71 1x5vA21 LYS 28 HB3 0.05 -0.03 -0.37 -0.04 1.79 1.39 1x5vA21 LYS 28 HG2 0.05 -0.04 -0.16 -0.04 1.46 1.27 1x5vA21 LYS 28 HG3 0.04 -0.01 -0.43 -0.04 1.46 1.02 1x5vA21 LYS 28 HD2 0.06 0.09 -0.15 -0.04 1.69 1.66 1x5vA21 LYS 28 HD3 0.05 -0.04 -0.12 -0.04 1.68 1.53 1x5vA21 LYS 28 HE2 0.04 -0.04 -0.10 -0.04 2.99 2.85 1x5vA21 LYS 28 HE3 0.04 -0.01 -0.15 -0.04 2.99 2.83 1x5vA21 CYS 29 H 0.01 0.76 0.32 -0.55 8.50 9.04 1x5vA21 CYS 29 HA 0.01 0.10 0.99 -0.75 4.58 4.94 1x5vA21 CYS 29 HB2 -0.01 -0.04 -0.00 -0.04 2.97 2.87 1x5vA21 CYS 29 HB3 -0.03 0.16 0.03 -0.04 2.97 3.09 1x5vA21 LEU 30 H 0.01 0.85 0.24 -0.55 8.37 8.92 1x5vA21 LEU 30 HA 0.00 -0.00 0.64 -0.75 4.35 4.23 1x5vA21 LEU 30 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 1x5vA21 LEU 30 HB3 0.03 0.15 -0.19 -0.04 1.64 1.58 1x5vA21 LEU 30 HG 0.03 0.09 -0.11 -0.04 1.64 1.61 1x5vA21 LEU 30 HD13 0.02 -0.02 -0.25 -0.04 0.93 0.64 1x5vA21 LEU 30 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.74 1x5vA21 VAL 31 H 0.01 0.19 0.16 -0.55 8.24 8.05 1x5vA21 VAL 31 HA -0.00 0.05 0.63 -0.75 4.13 4.06 1x5vA21 VAL 31 HB 0.00 0.05 0.01 -0.04 2.12 2.15 1x5vA21 VAL 31 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.93 1x5vA21 VAL 31 HG23 0.01 0.01 0.16 -0.04 0.95 1.09 1x5vA21 GLN 32 H 0.00 0.35 0.40 -0.55 8.47 8.68 1x5vA21 GLN 32 HA 0.01 0.10 0.39 -0.75 4.36 4.10 1x5vA21 GLN 32 HB2 0.01 -0.13 0.12 -0.04 2.15 2.11 1x5vA21 GLN 32 HB3 0.01 0.14 0.19 -0.04 2.02 2.32 1x5vA21 GLN 32 HG2 0.01 0.01 0.08 -0.04 2.40 2.46 1x5vA21 GLN 32 HG3 0.01 -0.01 0.01 -0.04 2.39 2.37 1x5vA21 GLN 32 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1x5vA21 GLN 32 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1x5vA21 VAL 33 H 0.01 0.81 -0.16 -0.55 8.24 8.35 1x5vA21 VAL 33 HA 0.01 0.19 0.48 -0.75 4.13 4.05 1x5vA21 VAL 33 HB 0.01 0.00 0.03 -0.04 2.12 2.12 1x5vA21 VAL 33 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.74 1x5vA21 VAL 33 HG23 0.01 0.06 0.06 -0.04 0.95 1.03