============================================================================= 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 -2.580 6.017 4.680 -99.200 -91.000 HIS 19 0.900 -2.818 -2.933 -3.623 -99.200 -91.000 TYR 29 0.840 2.418 3.042 6.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4vA13 ALA 1 HA -0.06 -0.07 0.24 -0.75 4.34 3.70 1l4vA13 ALA 1 HB3 -0.08 -0.00 -0.02 -0.04 1.41 1.27 1l4vA13 THR 2 H -0.03 0.16 0.15 -0.55 8.28 8.01 1l4vA13 THR 2 HA -0.03 -0.05 1.14 -0.75 4.39 4.70 1l4vA13 THR 2 HB -0.02 0.09 0.11 -0.04 4.32 4.47 1l4vA13 THR 2 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.11 1l4vA13 CYS 3 H -0.04 0.15 -0.08 -0.55 8.50 7.99 1l4vA13 CYS 3 HA 0.00 0.02 0.27 -0.75 4.58 4.11 1l4vA13 CYS 3 HB2 -0.04 -0.07 -0.11 -0.04 2.97 2.71 1l4vA13 CYS 3 HB3 -0.00 0.02 0.07 -0.04 2.97 3.01 1l4vA13 ASP 4 H 0.03 -0.09 0.08 -0.55 8.40 7.87 1l4vA13 ASP 4 HA 0.02 -0.08 0.05 -0.75 4.63 3.87 1l4vA13 ASP 4 HB2 0.01 0.18 0.07 -0.04 2.71 2.92 1l4vA13 ASP 4 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 1l4vA13 LEU 5 H 0.01 0.06 -0.07 -0.55 8.37 7.82 1l4vA13 LEU 5 HA 0.01 0.22 0.76 -0.75 4.35 4.59 1l4vA13 LEU 5 HB2 0.02 -0.02 -0.19 -0.04 1.64 1.41 1l4vA13 LEU 5 HB3 0.01 0.01 0.15 -0.04 1.64 1.78 1l4vA13 LEU 5 HG 0.02 0.08 0.03 -0.04 1.64 1.74 1l4vA13 LEU 5 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1l4vA13 LEU 5 HD23 0.01 0.00 -0.09 -0.04 0.89 0.78 1l4vA13 LEU 6 H 0.00 0.25 0.01 -0.55 8.37 8.09 1l4vA13 LEU 6 HA 0.00 0.04 0.32 -0.75 4.35 3.96 1l4vA13 LEU 6 HB2 0.00 -0.06 -0.34 -0.04 1.64 1.20 1l4vA13 LEU 6 HB3 0.00 0.09 0.23 -0.04 1.64 1.93 1l4vA13 LEU 6 HG -0.00 -0.00 0.06 -0.04 1.64 1.66 1l4vA13 LEU 6 HD13 0.00 -0.00 0.02 -0.04 0.93 0.90 1l4vA13 LEU 6 HD23 0.00 -0.00 0.07 -0.04 0.89 0.92 1l4vA13 SER 7 H 0.00 0.13 -0.17 -0.55 8.46 7.88 1l4vA13 SER 7 HA 0.00 0.13 0.42 -0.75 4.49 4.29 1l4vA13 SER 7 HB2 0.01 0.23 -0.51 -0.04 3.95 3.63 1l4vA13 SER 7 HB3 0.01 -0.13 -0.26 -0.04 3.93 3.51 1l4vA13 GLY 8 H 0.01 0.15 0.06 -0.55 8.43 8.10 1l4vA13 GLY 8 HA2 0.01 0.22 0.71 -0.51 4.01 4.43 1l4vA13 GLY 8 HA3 0.01 0.05 0.37 -0.51 4.01 3.92 1l4vA13 THR 9 H 0.01 0.14 0.07 -0.55 8.28 7.95 1l4vA13 THR 9 HA 0.02 0.15 0.67 -0.75 4.39 4.47 1l4vA13 THR 9 HB 0.01 0.05 0.24 -0.04 4.32 4.58 1l4vA13 THR 9 HG23 0.01 0.02 0.04 -0.04 1.22 1.24 1l4vA13 GLY 10 H 0.02 0.54 -0.52 -0.55 8.43 7.92 1l4vA13 GLY 10 HA2 0.01 0.24 0.57 -0.51 4.01 4.32 1l4vA13 GLY 10 HA3 0.02 -0.16 0.17 -0.51 4.01 3.53 1l4vA13 ILE 11 H 0.03 0.03 -0.33 -0.55 8.25 7.43 1l4vA13 ILE 11 HA 0.07 -0.05 0.35 -0.75 4.18 3.80 1l4vA13 ILE 11 HB 0.01 0.07 -0.08 -0.04 1.89 1.86 1l4vA13 ILE 11 HG12 0.03 0.03 -0.00 -0.04 1.49 1.50 1l4vA13 ILE 11 HG13 0.03 -0.08 -0.01 -0.04 1.21 1.11 1l4vA13 ILE 11 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1l4vA13 ILE 11 HD13 0.01 0.05 -0.07 -0.04 0.88 0.82 1l4vA13 ASN 12 H 0.11 0.07 0.10 -0.55 8.53 8.27 1l4vA13 ASN 12 HA 0.09 0.19 0.95 -0.75 4.76 5.25 1l4vA13 ASN 12 HB2 0.05 -0.09 -0.11 -0.04 2.88 2.70 1l4vA13 ASN 12 HB3 0.06 -0.05 -0.07 -0.04 2.79 2.70 1l4vA13 ASN 12 HD21 0.04 0.31 -0.19 -0.04 7.03 7.15 1l4vA13 ASN 12 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.68 1l4vA13 HIS 13 H 0.16 0.15 0.13 -0.55 8.41 8.31 1l4vA13 HIS 13 HA 0.06 0.14 0.94 -0.75 4.63 5.03 1l4vA13 HIS 13 HB2 0.03 -0.00 0.14 -0.04 3.26 3.39 1l4vA13 HIS 13 HB3 0.04 0.11 0.01 -0.04 3.20 3.32 1l4vA13 HIS 13 HD2 0.06 -0.09 -0.55 -0.04 6.97 6.34 1l4vA13 HIS 13 HE1 0.07 0.06 -0.02 -0.04 7.75 7.81 1l4vA13 SER 14 H 0.12 0.12 0.14 -0.55 8.46 8.30 1l4vA13 SER 14 HA 0.02 0.12 0.31 -0.75 4.49 4.19 1l4vA13 SER 14 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 1l4vA13 SER 14 HB3 0.00 0.10 -0.01 -0.04 3.93 3.98 1l4vA13 ALA 15 H 0.02 0.06 -0.22 -0.55 8.40 7.72 1l4vA13 ALA 15 HA -0.07 0.06 0.29 -0.75 4.34 3.88 1l4vA13 ALA 15 HB3 0.13 0.03 -0.07 -0.04 1.41 1.45 1l4vA13 CYS 16 H 0.02 0.09 -0.43 -0.55 8.50 7.63 1l4vA13 CYS 16 HA 0.19 0.05 0.20 -0.75 4.58 4.28 1l4vA13 CYS 16 HB2 -0.01 0.02 -0.08 -0.04 2.97 2.86 1l4vA13 CYS 16 HB3 -0.02 0.03 -0.39 -0.04 2.97 2.55 1l4vA13 ALA 17 H -0.06 0.45 -0.23 -0.55 8.40 8.01 1l4vA13 ALA 17 HA -0.04 -0.07 0.26 -0.75 4.34 3.73 1l4vA13 ALA 17 HB3 -0.01 0.05 0.14 -0.04 1.41 1.55 1l4vA13 ALA 18 H -0.34 0.48 -0.87 -0.55 8.40 7.12 1l4vA13 ALA 18 HA -0.11 0.06 0.57 -0.75 4.34 4.10 1l4vA13 ALA 18 HB3 -0.21 -0.03 0.03 -0.04 1.41 1.16 1l4vA13 HIS 19 H -1.29 0.46 0.12 -0.55 8.41 7.16 1l4vA13 HIS 19 HA 0.00 0.05 0.37 -0.75 4.63 4.30 1l4vA13 HIS 19 HB2 -0.00 0.03 -0.09 -0.04 3.26 3.17 1l4vA13 HIS 19 HB3 -0.00 0.00 0.07 -0.04 3.20 3.22 1l4vA13 HIS 19 HD2 -0.01 0.01 -0.00 -0.04 6.97 6.93 1l4vA13 HIS 19 HE1 0.00 -0.13 -0.13 -0.04 7.75 7.45 1l4vA13 CYS 20 H -0.11 0.37 -0.52 -0.55 8.50 7.70 1l4vA13 CYS 20 HA 0.04 0.04 0.23 -0.75 4.58 4.14 1l4vA13 CYS 20 HB2 -0.00 0.28 -0.04 -0.04 2.97 3.16 1l4vA13 CYS 20 HB3 -0.02 0.04 -0.12 -0.04 2.97 2.83 1l4vA13 LEU 21 H -0.03 0.44 -0.34 -0.55 8.37 7.90 1l4vA13 LEU 21 HA -0.00 0.01 0.23 -0.75 4.35 3.83 1l4vA13 LEU 21 HB2 -0.02 0.21 0.23 -0.04 1.64 2.02 1l4vA13 LEU 21 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1l4vA13 LEU 21 HG -0.01 -0.08 -0.06 -0.04 1.64 1.45 1l4vA13 LEU 21 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1l4vA13 LEU 21 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 1l4vA13 LEU 22 H 0.00 0.39 -0.21 -0.55 8.37 8.01 1l4vA13 LEU 22 HA 0.01 0.00 0.33 -0.75 4.35 3.93 1l4vA13 LEU 22 HB2 0.04 0.05 0.13 -0.04 1.64 1.82 1l4vA13 LEU 22 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.58 1l4vA13 LEU 22 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 1l4vA13 LEU 22 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1l4vA13 LEU 22 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1l4vA13 ARG 23 H 0.03 0.50 -0.40 -0.55 8.46 8.04 1l4vA13 ARG 23 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 1l4vA13 ARG 23 HB2 0.04 0.13 0.16 -0.04 1.90 2.19 1l4vA13 ARG 23 HB3 0.02 -0.07 -0.09 -0.04 1.80 1.62 1l4vA13 ARG 23 HG2 0.03 -0.02 -0.00 -0.04 1.67 1.63 1l4vA13 ARG 23 HG3 0.03 -0.09 -0.05 -0.04 1.67 1.52 1l4vA13 ARG 23 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 1l4vA13 ARG 23 HD3 0.01 0.05 0.13 -0.04 3.22 3.37 1l4vA13 GLY 24 H 0.01 0.47 -0.45 -0.55 8.43 7.92 1l4vA13 GLY 24 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1l4vA13 GLY 24 HA3 0.01 0.07 0.83 -0.51 4.01 4.40 1l4vA13 ASN 25 H 0.01 0.28 0.12 -0.55 8.53 8.39 1l4vA13 ASN 25 HA 0.01 0.17 0.72 -0.75 4.76 4.91 1l4vA13 ASN 25 HB2 0.01 0.22 -0.16 -0.04 2.88 2.91 1l4vA13 ASN 25 HB3 0.01 -0.16 -0.11 -0.04 2.79 2.49 1l4vA13 ASN 25 HD21 0.01 0.13 -0.22 -0.04 7.03 6.91 1l4vA13 ASN 25 HD22 0.01 -0.07 -0.12 -0.04 7.74 7.53 1l4vA13 ARG 26 H 0.01 0.24 0.26 -0.55 8.46 8.42 1l4vA13 ARG 26 HA 0.00 0.18 0.89 -0.75 4.34 4.67 1l4vA13 ARG 26 HB2 0.01 -0.02 0.07 -0.04 1.90 1.91 1l4vA13 ARG 26 HB3 0.01 0.10 0.08 -0.04 1.80 1.95 1l4vA13 ARG 26 HG2 0.00 -0.03 0.15 -0.04 1.67 1.74 1l4vA13 ARG 26 HG3 0.00 0.02 0.11 -0.04 1.67 1.76 1l4vA13 ARG 26 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 1l4vA13 ARG 26 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1l4vA13 GLY 27 H 0.01 -0.04 0.24 -0.55 8.43 8.10 1l4vA13 GLY 27 HA2 0.00 0.03 0.37 -0.51 4.01 3.90 1l4vA13 GLY 27 HA3 0.01 0.13 0.54 -0.51 4.01 4.18 1l4vA13 GLY 28 H 0.02 0.24 0.22 -0.55 8.43 8.36 1l4vA13 GLY 28 HA2 0.06 0.23 0.48 -0.51 4.01 4.26 1l4vA13 GLY 28 HA3 0.01 -0.02 -0.01 -0.51 4.01 3.49 1l4vA13 TYR 29 H 0.01 0.63 0.18 -0.55 8.29 8.56 1l4vA13 TYR 29 HA -0.19 -0.03 0.53 -0.75 4.56 4.11 1l4vA13 TYR 29 HB2 -0.28 -0.09 0.18 -0.04 3.06 2.82 1l4vA13 TYR 29 HB3 -0.10 -0.02 -0.49 -0.04 2.98 2.34 1l4vA13 TYR 29 HD2 -0.22 -0.12 -0.02 -0.04 7.15 6.75 1l4vA13 TYR 29 HE2 -0.03 -0.11 -0.08 -0.04 6.85 6.58 1l4vA13 CYS 30 H -0.37 0.05 0.20 -0.55 8.50 7.84 1l4vA13 CYS 30 HA -0.31 0.02 0.35 -0.75 4.58 3.88 1l4vA13 CYS 30 HB2 -0.16 -0.01 0.15 -0.04 2.97 2.92 1l4vA13 CYS 30 HB3 -0.15 0.04 -0.09 -0.04 2.97 2.72 1l4vA13 ASN 31 H -0.26 0.01 0.17 -0.55 8.53 7.91 1l4vA13 ASN 31 HA -0.28 0.05 0.48 -0.75 4.76 4.25 1l4vA13 ASN 31 HB2 -0.43 0.27 -0.15 -0.04 2.88 2.53 1l4vA13 ASN 31 HB3 -0.18 0.02 0.03 -0.04 2.79 2.63 1l4vA13 ASN 31 HD21 0.04 -0.04 0.05 -0.04 7.03 7.03 1l4vA13 ASN 31 HD22 -0.03 0.15 0.09 -0.04 7.74 7.92 1l4vA13 GLY 32 H -0.01 0.22 0.11 -0.55 8.43 8.20 1l4vA13 GLY 32 HA2 0.00 0.07 0.44 -0.51 4.01 4.02 1l4vA13 GLY 32 HA3 -0.02 0.06 0.49 -0.51 4.01 4.03 1l4vA13 LYS 33 H -0.04 0.44 0.53 -0.55 8.42 8.79 1l4vA13 LYS 33 HA 0.01 0.11 0.50 -0.75 4.32 4.18 1l4vA13 LYS 33 HB2 0.00 0.17 -0.06 -0.04 1.87 1.94 1l4vA13 LYS 33 HB3 -0.01 -0.06 -0.06 -0.04 1.79 1.62 1l4vA13 LYS 33 HG2 -0.00 -0.00 -0.25 -0.04 1.46 1.16 1l4vA13 LYS 33 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1l4vA13 LYS 33 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1l4vA13 LYS 33 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 1l4vA13 LYS 33 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1l4vA13 LYS 33 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1l4vA13 ALA 34 H -0.03 0.02 0.36 -0.55 8.40 8.20 1l4vA13 ALA 34 HA -0.03 0.04 0.52 -0.75 4.34 4.12 1l4vA13 ALA 34 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1l4vA13 VAL 35 H -0.07 0.26 0.43 -0.55 8.24 8.31 1l4vA13 VAL 35 HA -0.05 0.23 1.05 -0.75 4.13 4.60 1l4vA13 VAL 35 HB -0.07 -0.01 0.09 -0.04 2.12 2.09 1l4vA13 VAL 35 HG13 -0.04 0.06 -0.00 -0.04 0.97 0.95 1l4vA13 VAL 35 HG23 -0.03 -0.03 0.05 -0.04 0.95 0.89 1l4vA13 CYS 36 H -0.05 0.55 0.32 -0.55 8.50 8.77 1l4vA13 CYS 36 HA -0.14 0.02 0.52 -0.75 4.58 4.24 1l4vA13 CYS 36 HB2 -0.03 -0.01 -0.40 -0.04 2.97 2.49 1l4vA13 CYS 36 HB3 -0.01 0.07 -0.08 -0.04 2.97 2.90 1l4vA13 VAL 37 H -0.19 0.49 0.20 -0.55 8.24 8.20 1l4vA13 VAL 37 HA -0.03 0.11 0.94 -0.75 4.13 4.39 1l4vA13 VAL 37 HB -0.11 0.07 0.15 -0.04 2.12 2.19 1l4vA13 VAL 37 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.87 1l4vA13 VAL 37 HG23 -0.06 -0.02 -0.28 -0.04 0.95 0.55 1l4vA13 CYS 38 H 0.00 0.13 0.09 -0.55 8.50 8.17 1l4vA13 CYS 38 HA 0.02 -0.03 0.39 -0.75 4.58 4.21 1l4vA13 CYS 38 HB2 0.02 0.02 0.12 -0.04 2.97 3.08 1l4vA13 CYS 38 HB3 0.02 -0.03 0.04 -0.04 2.97 2.96 1l4vA13 ARG 39 H 0.03 0.17 0.22 -0.55 8.46 8.32 1l4vA13 ARG 39 HA 0.04 -0.01 0.53 -0.75 4.34 4.14 1l4vA13 ARG 39 HB2 0.08 -0.01 -0.56 -0.04 1.90 1.36 1l4vA13 ARG 39 HB3 0.03 -0.09 -0.19 -0.04 1.80 1.52 1l4vA13 ARG 39 HG2 0.03 -0.06 -0.09 -0.04 1.67 1.51 1l4vA13 ARG 39 HG3 0.07 0.09 0.06 -0.04 1.67 1.85 1l4vA13 ARG 39 HD2 0.02 0.00 -0.08 -0.04 3.22 3.12 1l4vA13 ARG 39 HD3 0.04 -0.04 -0.20 -0.04 3.22 2.98 1l4vA13 ASN 40 H 0.02 0.15 0.00 -0.55 8.53 8.15 1l4vA13 ASN 40 HA 0.01 0.17 0.45 -0.75 4.76 4.64 1l4vA13 ASN 40 HB2 0.01 -0.01 0.08 -0.04 2.88 2.92 1l4vA13 ASN 40 HB3 0.01 -0.05 -0.18 -0.04 2.79 2.53 1l4vA13 ASN 40 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1l4vA13 ASN 40 HD22 0.01 0.03 0.01 -0.04 7.74 7.74