============================================================================= 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 13 0.900 -2.611 6.084 4.274 -99.200 -91.000 HIS 19 0.900 -0.801 -5.071 -2.452 -99.200 -91.000 TYR 29 0.840 2.639 2.660 6.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4vA8 ALA 1 HA -0.13 -0.10 0.14 -0.75 4.34 3.50 1l4vA8 ALA 1 HB3 -0.23 0.01 0.00 -0.04 1.41 1.15 1l4vA8 THR 2 H -0.06 0.00 0.04 -0.55 8.28 7.71 1l4vA8 THR 2 HA -0.03 0.16 0.43 -0.75 4.39 4.20 1l4vA8 THR 2 HB -0.04 0.16 -0.03 -0.04 4.32 4.37 1l4vA8 THR 2 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 1l4vA8 CYS 3 H -0.01 0.02 -0.03 -0.55 8.50 7.94 1l4vA8 CYS 3 HA 0.00 0.14 0.39 -0.75 4.58 4.36 1l4vA8 CYS 3 HB2 0.02 0.12 0.28 -0.04 2.97 3.35 1l4vA8 CYS 3 HB3 0.02 -0.04 0.13 -0.04 2.97 3.04 1l4vA8 ASP 4 H -0.01 0.73 0.18 -0.55 8.40 8.76 1l4vA8 ASP 4 HA -0.00 0.07 0.52 -0.75 4.63 4.46 1l4vA8 ASP 4 HB2 -0.01 -0.20 0.17 -0.04 2.71 2.63 1l4vA8 ASP 4 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 1l4vA8 LEU 5 H -0.00 0.09 0.09 -0.55 8.37 8.00 1l4vA8 LEU 5 HA -0.00 -0.01 0.32 -0.75 4.35 3.91 1l4vA8 LEU 5 HB2 -0.00 -0.06 -0.37 -0.04 1.64 1.17 1l4vA8 LEU 5 HB3 -0.00 0.10 0.19 -0.04 1.64 1.88 1l4vA8 LEU 5 HG -0.00 -0.04 0.04 -0.04 1.64 1.60 1l4vA8 LEU 5 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 1l4vA8 LEU 5 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1l4vA8 LEU 6 H 0.00 -0.02 -0.12 -0.55 8.37 7.68 1l4vA8 LEU 6 HA 0.00 -0.04 0.28 -0.75 4.35 3.83 1l4vA8 LEU 6 HB2 0.00 0.10 -0.33 -0.04 1.64 1.37 1l4vA8 LEU 6 HB3 0.00 0.06 0.00 -0.04 1.64 1.66 1l4vA8 LEU 6 HG 0.00 -0.09 -0.01 -0.04 1.64 1.50 1l4vA8 LEU 6 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1l4vA8 LEU 6 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1l4vA8 SER 7 H 0.01 0.03 -0.09 -0.55 8.46 7.85 1l4vA8 SER 7 HA 0.01 0.01 0.21 -0.75 4.49 3.97 1l4vA8 SER 7 HB2 0.02 -0.02 -0.11 -0.04 3.95 3.80 1l4vA8 SER 7 HB3 0.02 0.09 0.06 -0.04 3.93 4.05 1l4vA8 GLY 8 H 0.00 0.10 0.18 -0.55 8.43 8.17 1l4vA8 GLY 8 HA2 -0.00 0.12 0.40 -0.51 4.01 4.01 1l4vA8 GLY 8 HA3 -0.00 -0.11 0.38 -0.51 4.01 3.77 1l4vA8 THR 9 H -0.00 -0.12 -0.16 -0.55 8.28 7.45 1l4vA8 THR 9 HA -0.00 0.26 0.59 -0.75 4.39 4.49 1l4vA8 THR 9 HB -0.02 -0.26 0.10 -0.04 4.32 4.09 1l4vA8 THR 9 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1l4vA8 GLY 10 H -0.04 -0.02 0.18 -0.55 8.43 8.01 1l4vA8 GLY 10 HA2 -0.02 0.15 0.48 -0.51 4.01 4.11 1l4vA8 GLY 10 HA3 -0.07 0.15 0.37 -0.51 4.01 3.95 1l4vA8 ILE 11 H -0.06 -0.02 0.17 -0.55 8.25 7.80 1l4vA8 ILE 11 HA -0.16 0.23 0.81 -0.75 4.18 4.31 1l4vA8 ILE 11 HB -0.03 0.03 0.14 -0.04 1.89 1.99 1l4vA8 ILE 11 HG12 -0.05 -0.17 0.06 -0.04 1.49 1.28 1l4vA8 ILE 11 HG13 -0.03 0.10 0.04 -0.04 1.21 1.28 1l4vA8 ILE 11 HG23 -0.03 0.02 0.16 -0.04 0.93 1.04 1l4vA8 ILE 11 HD13 -0.08 0.03 -0.13 -0.04 0.88 0.66 1l4vA8 ASN 12 H -0.03 0.16 -0.56 -0.55 8.53 7.55 1l4vA8 ASN 12 HA 0.04 0.21 0.70 -0.75 4.76 4.96 1l4vA8 ASN 12 HB2 0.05 -0.05 -0.02 -0.04 2.88 2.82 1l4vA8 ASN 12 HB3 0.10 0.03 -0.08 -0.04 2.79 2.80 1l4vA8 ASN 12 HD21 0.01 -0.15 -0.08 -0.04 7.03 6.77 1l4vA8 ASN 12 HD22 0.01 0.13 -0.03 -0.04 7.74 7.81 1l4vA8 HIS 13 H 0.07 0.17 -0.26 -0.55 8.41 7.84 1l4vA8 HIS 13 HA 0.08 -0.03 0.43 -0.75 4.63 4.36 1l4vA8 HIS 13 HB2 0.04 -0.01 0.11 -0.04 3.26 3.35 1l4vA8 HIS 13 HB3 0.06 0.09 0.05 -0.04 3.20 3.35 1l4vA8 HIS 13 HD2 0.01 0.02 0.05 -0.04 6.97 7.01 1l4vA8 HIS 13 HE1 0.08 0.05 0.07 -0.04 7.75 7.90 1l4vA8 SER 14 H 0.11 0.13 -0.25 -0.55 8.46 7.91 1l4vA8 SER 14 HA 0.08 0.08 0.31 -0.75 4.49 4.20 1l4vA8 SER 14 HB2 0.04 -0.02 0.06 -0.04 3.95 4.00 1l4vA8 SER 14 HB3 0.04 0.06 -0.01 -0.04 3.93 3.98 1l4vA8 ALA 15 H 0.06 0.12 -0.22 -0.55 8.40 7.81 1l4vA8 ALA 15 HA 0.06 -0.01 0.34 -0.75 4.34 3.97 1l4vA8 ALA 15 HB3 0.03 0.04 0.04 -0.04 1.41 1.49 1l4vA8 CYS 16 H 0.09 0.29 -0.40 -0.55 8.50 7.92 1l4vA8 CYS 16 HA 0.14 0.12 0.38 -0.75 4.58 4.46 1l4vA8 CYS 16 HB2 0.08 0.07 0.10 -0.04 2.97 3.18 1l4vA8 CYS 16 HB3 0.05 -0.02 -0.44 -0.04 2.97 2.52 1l4vA8 ALA 17 H 0.09 0.71 0.09 -0.55 8.40 8.75 1l4vA8 ALA 17 HA 0.03 -0.05 0.48 -0.75 4.34 4.05 1l4vA8 ALA 17 HB3 0.05 0.05 0.17 -0.04 1.41 1.63 1l4vA8 ALA 18 H 0.08 0.51 -0.52 -0.55 8.40 7.92 1l4vA8 ALA 18 HA 0.02 0.07 0.60 -0.75 4.34 4.28 1l4vA8 ALA 18 HB3 0.05 -0.04 -0.02 -0.04 1.41 1.36 1l4vA8 HIS 19 H 0.15 0.59 0.10 -0.55 8.41 8.71 1l4vA8 HIS 19 HA 0.01 0.02 0.34 -0.75 4.63 4.24 1l4vA8 HIS 19 HB2 0.00 -0.04 0.08 -0.04 3.26 3.26 1l4vA8 HIS 19 HB3 0.01 0.24 0.21 -0.04 3.20 3.61 1l4vA8 HIS 19 HD2 -0.00 -0.02 -0.11 -0.04 6.97 6.78 1l4vA8 HIS 19 HE1 -0.01 -0.04 -0.11 -0.04 7.75 7.54 1l4vA8 CYS 20 H -0.16 0.32 -0.57 -0.55 8.50 7.53 1l4vA8 CYS 20 HA -0.70 0.05 0.27 -0.75 4.58 3.45 1l4vA8 CYS 20 HB2 -0.08 0.10 0.04 -0.04 2.97 2.99 1l4vA8 CYS 20 HB3 -0.11 -0.12 -0.16 -0.04 2.97 2.55 1l4vA8 LEU 21 H -0.09 0.37 -0.35 -0.55 8.37 7.75 1l4vA8 LEU 21 HA -0.05 0.05 0.24 -0.75 4.35 3.84 1l4vA8 LEU 21 HB2 -0.03 0.21 0.26 -0.04 1.64 2.05 1l4vA8 LEU 21 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 1l4vA8 LEU 21 HG -0.02 -0.07 -0.10 -0.04 1.64 1.41 1l4vA8 LEU 21 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 1l4vA8 LEU 21 HD23 -0.01 0.03 0.01 -0.04 0.89 0.87 1l4vA8 LEU 22 H -0.06 0.51 -0.19 -0.55 8.37 8.08 1l4vA8 LEU 22 HA -0.02 -0.00 0.32 -0.75 4.35 3.89 1l4vA8 LEU 22 HB2 -0.02 0.10 0.07 -0.04 1.64 1.74 1l4vA8 LEU 22 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1l4vA8 LEU 22 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 1l4vA8 LEU 22 HD13 0.01 0.00 -0.08 -0.04 0.93 0.83 1l4vA8 LEU 22 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 1l4vA8 ARG 23 H -0.14 0.36 -0.62 -0.55 8.46 7.51 1l4vA8 ARG 23 HA -0.03 -0.01 0.52 -0.75 4.34 4.07 1l4vA8 ARG 23 HB2 -0.28 0.18 0.23 -0.04 1.90 1.99 1l4vA8 ARG 23 HB3 -0.10 -0.09 -0.08 -0.04 1.80 1.49 1l4vA8 ARG 23 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1l4vA8 ARG 23 HG3 0.04 -0.09 -0.04 -0.04 1.67 1.54 1l4vA8 ARG 23 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 1l4vA8 ARG 23 HD3 -0.01 0.05 0.15 -0.04 3.22 3.37 1l4vA8 GLY 24 H -0.06 0.50 -0.23 -0.55 8.43 8.09 1l4vA8 GLY 24 HA2 -0.03 0.01 0.31 -0.51 4.01 3.80 1l4vA8 GLY 24 HA3 -0.02 0.09 0.87 -0.51 4.01 4.43 1l4vA8 ASN 25 H -0.06 0.28 0.14 -0.55 8.53 8.35 1l4vA8 ASN 25 HA -0.03 0.15 0.75 -0.75 4.76 4.88 1l4vA8 ASN 25 HB2 -0.09 0.20 -0.27 -0.04 2.88 2.68 1l4vA8 ASN 25 HB3 -0.05 -0.17 -0.10 -0.04 2.79 2.43 1l4vA8 ASN 25 HD21 -0.05 0.10 -0.34 -0.04 7.03 6.70 1l4vA8 ASN 25 HD22 -0.02 -0.05 -0.18 -0.04 7.74 7.45 1l4vA8 ARG 26 H -0.01 0.48 0.41 -0.55 8.46 8.79 1l4vA8 ARG 26 HA -0.01 0.21 0.93 -0.75 4.34 4.72 1l4vA8 ARG 26 HB2 -0.00 -0.07 0.06 -0.04 1.90 1.85 1l4vA8 ARG 26 HB3 0.00 0.09 0.03 -0.04 1.80 1.88 1l4vA8 ARG 26 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 1l4vA8 ARG 26 HG3 -0.00 0.04 0.18 -0.04 1.67 1.84 1l4vA8 ARG 26 HD2 -0.00 0.04 0.02 -0.04 3.22 3.23 1l4vA8 ARG 26 HD3 0.00 -0.07 -0.04 -0.04 3.22 3.07 1l4vA8 GLY 27 H -0.01 0.06 0.25 -0.55 8.43 8.19 1l4vA8 GLY 27 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 1l4vA8 GLY 27 HA3 0.02 0.15 0.66 -0.51 4.01 4.33 1l4vA8 GLY 28 H 0.05 0.25 0.23 -0.55 8.43 8.41 1l4vA8 GLY 28 HA2 0.08 0.01 0.37 -0.51 4.01 3.96 1l4vA8 GLY 28 HA3 0.02 0.17 0.44 -0.51 4.01 4.14 1l4vA8 TYR 29 H -0.19 0.45 0.22 -0.55 8.29 8.21 1l4vA8 TYR 29 HA -0.10 0.09 0.63 -0.75 4.56 4.42 1l4vA8 TYR 29 HB2 -0.49 -0.03 0.07 -0.04 3.06 2.57 1l4vA8 TYR 29 HB3 -0.18 0.07 -0.29 -0.04 2.98 2.54 1l4vA8 TYR 29 HD2 -0.11 0.08 -0.32 -0.04 7.15 6.76 1l4vA8 TYR 29 HE2 -0.04 0.00 -0.12 -0.04 6.85 6.66 1l4vA8 CYS 30 H 0.02 0.10 0.06 -0.55 8.50 8.13 1l4vA8 CYS 30 HA -0.09 -0.01 0.36 -0.75 4.58 4.09 1l4vA8 CYS 30 HB2 0.12 -0.05 -0.02 -0.04 2.97 2.98 1l4vA8 CYS 30 HB3 0.15 0.03 0.06 -0.04 2.97 3.17 1l4vA8 ASN 31 H -0.21 0.43 0.25 -0.55 8.53 8.45 1l4vA8 ASN 31 HA 0.11 0.18 0.77 -0.75 4.76 5.06 1l4vA8 ASN 31 HB2 -0.57 0.01 0.06 -0.04 2.88 2.34 1l4vA8 ASN 31 HB3 -0.18 0.15 0.16 -0.04 2.79 2.88 1l4vA8 ASN 31 HD21 0.11 0.02 0.04 -0.04 7.03 7.15 1l4vA8 ASN 31 HD22 0.28 0.03 0.01 -0.04 7.74 8.02 1l4vA8 GLY 32 H 0.06 0.18 0.10 -0.55 8.43 8.23 1l4vA8 GLY 32 HA2 0.03 0.06 0.42 -0.51 4.01 4.01 1l4vA8 GLY 32 HA3 0.01 0.01 0.45 -0.51 4.01 3.96 1l4vA8 LYS 33 H 0.00 0.44 0.44 -0.55 8.42 8.75 1l4vA8 LYS 33 HA 0.03 0.15 0.47 -0.75 4.32 4.21 1l4vA8 LYS 33 HB2 0.01 0.17 -0.06 -0.04 1.87 1.95 1l4vA8 LYS 33 HB3 0.01 -0.14 -0.02 -0.04 1.79 1.59 1l4vA8 LYS 33 HG2 0.00 -0.03 -0.25 -0.04 1.46 1.14 1l4vA8 LYS 33 HG3 0.01 0.03 -0.10 -0.04 1.46 1.37 1l4vA8 LYS 33 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1l4vA8 LYS 33 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 1l4vA8 LYS 33 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1l4vA8 LYS 33 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1l4vA8 ALA 34 H -0.00 0.12 0.17 -0.55 8.40 8.14 1l4vA8 ALA 34 HA -0.00 0.15 0.83 -0.75 4.34 4.56 1l4vA8 ALA 34 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 1l4vA8 VAL 35 H -0.03 0.22 0.11 -0.55 8.24 7.99 1l4vA8 VAL 35 HA -0.04 0.18 0.86 -0.75 4.13 4.37 1l4vA8 VAL 35 HB -0.05 0.04 0.16 -0.04 2.12 2.23 1l4vA8 VAL 35 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.81 1l4vA8 VAL 35 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.85 1l4vA8 CYS 36 H -0.06 0.20 0.11 -0.55 8.50 8.20 1l4vA8 CYS 36 HA -0.14 0.05 0.54 -0.75 4.58 4.27 1l4vA8 CYS 36 HB2 -0.05 -0.21 0.09 -0.04 2.97 2.76 1l4vA8 CYS 36 HB3 -0.06 0.03 0.19 -0.04 2.97 3.09 1l4vA8 VAL 37 H -0.34 0.40 0.44 -0.55 8.24 8.19 1l4vA8 VAL 37 HA -0.10 0.15 0.77 -0.75 4.13 4.20 1l4vA8 VAL 37 HB -0.50 -0.02 0.15 -0.04 2.12 1.71 1l4vA8 VAL 37 HG13 -0.07 -0.01 0.06 -0.04 0.97 0.91 1l4vA8 VAL 37 HG23 -0.16 0.03 -0.01 -0.04 0.95 0.77 1l4vA8 CYS 38 H -0.04 0.21 0.23 -0.55 8.50 8.35 1l4vA8 CYS 38 HA -0.01 0.12 0.88 -0.75 4.58 4.82 1l4vA8 CYS 38 HB2 0.02 0.03 -0.37 -0.04 2.97 2.60 1l4vA8 CYS 38 HB3 0.00 -0.01 -0.07 -0.04 2.97 2.85 1l4vA8 ARG 39 H 0.00 0.45 0.32 -0.55 8.46 8.67 1l4vA8 ARG 39 HA 0.00 0.06 0.49 -0.75 4.34 4.14 1l4vA8 ARG 39 HB2 0.01 -0.03 0.03 -0.04 1.90 1.87 1l4vA8 ARG 39 HB3 0.02 0.20 -0.10 -0.04 1.80 1.88 1l4vA8 ARG 39 HG2 0.04 0.00 -0.25 -0.04 1.67 1.42 1l4vA8 ARG 39 HG3 0.02 0.14 -0.06 -0.04 1.67 1.73 1l4vA8 ARG 39 HD2 0.02 0.01 -0.25 -0.04 3.22 2.95 1l4vA8 ARG 39 HD3 0.01 -0.08 -0.43 -0.04 3.22 2.69 1l4vA8 ASN 40 H -0.00 0.22 0.08 -0.55 8.53 8.29 1l4vA8 ASN 40 HA -0.01 0.06 0.82 -0.75 4.76 4.88 1l4vA8 ASN 40 HB2 -0.01 0.04 0.01 -0.04 2.88 2.89 1l4vA8 ASN 40 HB3 -0.01 0.01 0.10 -0.04 2.79 2.86 1l4vA8 ASN 40 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.97 1l4vA8 ASN 40 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72