============================================================================= 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 -2.682 5.359 4.584 -99.200 -91.000 HIS 19 0.900 -0.983 -5.742 -2.790 -99.200 -91.000 TYR 29 0.840 3.473 2.445 6.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4vA2 ALA 1 HA -0.06 -0.05 0.16 -0.75 4.34 3.64 1l4vA2 ALA 1 HB3 -0.09 -0.05 0.02 -0.04 1.41 1.26 1l4vA2 THR 2 H -0.04 0.05 0.12 -0.55 8.28 7.86 1l4vA2 THR 2 HA -0.04 0.39 1.03 -0.75 4.39 5.02 1l4vA2 THR 2 HB -0.02 -0.05 -0.02 -0.04 4.32 4.19 1l4vA2 THR 2 HG23 -0.03 0.02 0.10 -0.04 1.22 1.28 1l4vA2 CYS 3 H -0.03 0.40 0.20 -0.55 8.50 8.52 1l4vA2 CYS 3 HA -0.01 0.10 0.81 -0.75 4.58 4.73 1l4vA2 CYS 3 HB2 -0.04 0.04 -0.05 -0.04 2.97 2.88 1l4vA2 CYS 3 HB3 -0.07 -0.10 -0.10 -0.04 2.97 2.66 1l4vA2 ASP 4 H -0.00 0.11 0.03 -0.55 8.40 7.99 1l4vA2 ASP 4 HA -0.00 0.05 0.29 -0.75 4.63 4.22 1l4vA2 ASP 4 HB2 0.01 -0.06 -0.48 -0.04 2.71 2.14 1l4vA2 ASP 4 HB3 0.00 -0.04 0.02 -0.04 2.70 2.63 1l4vA2 LEU 5 H -0.00 0.10 -0.03 -0.55 8.37 7.89 1l4vA2 LEU 5 HA -0.01 0.22 0.85 -0.75 4.35 4.66 1l4vA2 LEU 5 HB2 -0.01 0.05 0.17 -0.04 1.64 1.81 1l4vA2 LEU 5 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 1l4vA2 LEU 5 HG -0.00 -0.01 -0.04 -0.04 1.64 1.55 1l4vA2 LEU 5 HD13 -0.00 0.02 0.05 -0.04 0.93 0.95 1l4vA2 LEU 5 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 1l4vA2 LEU 6 H -0.01 0.24 -0.11 -0.55 8.37 7.95 1l4vA2 LEU 6 HA -0.00 0.01 0.43 -0.75 4.35 4.03 1l4vA2 LEU 6 HB2 -0.01 -0.03 -0.42 -0.04 1.64 1.14 1l4vA2 LEU 6 HB3 -0.00 0.02 0.20 -0.04 1.64 1.82 1l4vA2 LEU 6 HG -0.00 -0.01 -0.00 -0.04 1.64 1.58 1l4vA2 LEU 6 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1l4vA2 LEU 6 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 1l4vA2 SER 7 H 0.00 0.14 0.12 -0.55 8.46 8.18 1l4vA2 SER 7 HA 0.00 0.24 0.69 -0.75 4.49 4.66 1l4vA2 SER 7 HB2 0.00 -0.04 -0.24 -0.04 3.95 3.64 1l4vA2 SER 7 HB3 0.00 -0.03 0.02 -0.04 3.93 3.89 1l4vA2 GLY 8 H 0.00 0.15 0.08 -0.55 8.43 8.11 1l4vA2 GLY 8 HA2 0.01 0.15 0.54 -0.51 4.01 4.20 1l4vA2 GLY 8 HA3 0.00 0.03 0.38 -0.51 4.01 3.92 1l4vA2 THR 9 H 0.00 0.11 0.03 -0.55 8.28 7.88 1l4vA2 THR 9 HA 0.00 0.13 0.46 -0.75 4.39 4.23 1l4vA2 THR 9 HB 0.00 -0.00 0.10 -0.04 4.32 4.38 1l4vA2 THR 9 HG23 0.00 -0.01 0.05 -0.04 1.22 1.22 1l4vA2 GLY 10 H 0.01 0.61 -0.79 -0.55 8.43 7.72 1l4vA2 GLY 10 HA2 0.01 0.00 0.17 -0.51 4.01 3.69 1l4vA2 GLY 10 HA3 0.02 -0.04 0.22 -0.51 4.01 3.70 1l4vA2 ILE 11 H 0.05 0.09 -0.01 -0.55 8.25 7.84 1l4vA2 ILE 11 HA 0.08 -0.08 0.36 -0.75 4.18 3.79 1l4vA2 ILE 11 HB -0.02 0.24 -0.31 -0.04 1.89 1.76 1l4vA2 ILE 11 HG12 -0.03 -0.00 0.00 -0.04 1.49 1.42 1l4vA2 ILE 11 HG13 0.02 -0.04 -0.05 -0.04 1.21 1.10 1l4vA2 ILE 11 HG23 -0.18 -0.03 -0.03 -0.04 0.93 0.65 1l4vA2 ILE 11 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1l4vA2 ASN 12 H 0.24 0.09 -0.07 -0.55 8.53 8.23 1l4vA2 ASN 12 HA 0.03 0.17 0.65 -0.75 4.76 4.86 1l4vA2 ASN 12 HB2 0.04 -0.06 0.12 -0.04 2.88 2.95 1l4vA2 ASN 12 HB3 0.03 0.25 -0.22 -0.04 2.79 2.81 1l4vA2 ASN 12 HD21 0.05 -0.01 -0.68 -0.04 7.03 6.34 1l4vA2 ASN 12 HD22 0.04 0.09 -0.29 -0.04 7.74 7.54 1l4vA2 HIS 13 H 0.03 0.23 0.05 -0.55 8.41 8.17 1l4vA2 HIS 13 HA 0.03 0.11 0.59 -0.75 4.63 4.61 1l4vA2 HIS 13 HB2 0.04 0.05 0.08 -0.04 3.26 3.39 1l4vA2 HIS 13 HB3 0.07 0.19 0.16 -0.04 3.20 3.57 1l4vA2 HIS 13 HD2 0.07 0.10 0.04 -0.04 6.97 7.13 1l4vA2 HIS 13 HE1 0.03 -0.01 0.04 -0.04 7.75 7.76 1l4vA2 SER 14 H 0.07 0.09 -0.05 -0.55 8.46 8.03 1l4vA2 SER 14 HA 0.06 0.10 0.27 -0.75 4.49 4.17 1l4vA2 SER 14 HB2 0.02 0.06 0.08 -0.04 3.95 4.08 1l4vA2 SER 14 HB3 0.03 -0.06 0.07 -0.04 3.93 3.93 1l4vA2 ALA 15 H 0.05 0.12 -0.23 -0.55 8.40 7.79 1l4vA2 ALA 15 HA 0.05 0.05 0.33 -0.75 4.34 4.02 1l4vA2 ALA 15 HB3 0.03 0.03 0.03 -0.04 1.41 1.47 1l4vA2 CYS 16 H 0.08 0.13 -0.47 -0.55 8.50 7.69 1l4vA2 CYS 16 HA 0.18 0.07 0.38 -0.75 4.58 4.46 1l4vA2 CYS 16 HB2 0.06 0.01 0.04 -0.04 2.97 3.04 1l4vA2 CYS 16 HB3 0.07 0.04 -0.09 -0.04 2.97 2.96 1l4vA2 ALA 17 H 0.09 0.73 0.10 -0.55 8.40 8.77 1l4vA2 ALA 17 HA 0.01 -0.12 0.30 -0.75 4.34 3.78 1l4vA2 ALA 17 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 1l4vA2 ALA 18 H 0.06 0.41 -1.01 -0.55 8.40 7.32 1l4vA2 ALA 18 HA 0.02 0.07 0.59 -0.75 4.34 4.26 1l4vA2 ALA 18 HB3 0.05 -0.01 0.00 -0.04 1.41 1.41 1l4vA2 HIS 19 H 0.15 0.58 0.17 -0.55 8.41 8.77 1l4vA2 HIS 19 HA 0.01 0.04 0.43 -0.75 4.63 4.36 1l4vA2 HIS 19 HB2 0.01 -0.02 0.10 -0.04 3.26 3.30 1l4vA2 HIS 19 HB3 0.01 0.12 0.22 -0.04 3.20 3.51 1l4vA2 HIS 19 HD2 0.01 0.06 0.13 -0.04 6.97 7.12 1l4vA2 HIS 19 HE1 0.00 0.01 -0.10 -0.04 7.75 7.62 1l4vA2 CYS 20 H -0.25 0.67 -0.15 -0.55 8.50 8.22 1l4vA2 CYS 20 HA -0.69 0.04 0.23 -0.75 4.58 3.40 1l4vA2 CYS 20 HB2 -0.14 0.18 -0.09 -0.04 2.97 2.88 1l4vA2 CYS 20 HB3 -0.10 -0.03 -0.11 -0.04 2.97 2.69 1l4vA2 LEU 21 H -0.10 0.34 -0.55 -0.55 8.37 7.51 1l4vA2 LEU 21 HA -0.05 0.02 0.23 -0.75 4.35 3.80 1l4vA2 LEU 21 HB2 -0.02 0.27 0.26 -0.04 1.64 2.10 1l4vA2 LEU 21 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.57 1l4vA2 LEU 21 HG -0.02 -0.09 -0.09 -0.04 1.64 1.40 1l4vA2 LEU 21 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 1l4vA2 LEU 21 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 1l4vA2 LEU 22 H -0.05 0.47 -0.12 -0.55 8.37 8.14 1l4vA2 LEU 22 HA -0.01 -0.00 0.36 -0.75 4.35 3.93 1l4vA2 LEU 22 HB2 0.00 0.09 0.17 -0.04 1.64 1.86 1l4vA2 LEU 22 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 1l4vA2 LEU 22 HG 0.00 0.00 0.06 -0.04 1.64 1.66 1l4vA2 LEU 22 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1l4vA2 LEU 22 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1l4vA2 ARG 23 H -0.12 0.45 -0.54 -0.55 8.46 7.69 1l4vA2 ARG 23 HA -0.01 -0.03 0.43 -0.75 4.34 3.97 1l4vA2 ARG 23 HB2 -0.29 0.11 0.05 -0.04 1.90 1.74 1l4vA2 ARG 23 HB3 -0.12 -0.02 -0.06 -0.04 1.80 1.56 1l4vA2 ARG 23 HG2 0.09 -0.03 0.00 -0.04 1.67 1.69 1l4vA2 ARG 23 HG3 0.09 -0.09 -0.05 -0.04 1.67 1.58 1l4vA2 ARG 23 HD2 0.01 0.04 0.16 -0.04 3.22 3.40 1l4vA2 ARG 23 HD3 0.04 -0.06 0.01 -0.04 3.22 3.17 1l4vA2 GLY 24 H -0.06 0.48 -0.33 -0.55 8.43 7.98 1l4vA2 GLY 24 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 1l4vA2 GLY 24 HA3 -0.02 0.08 0.86 -0.51 4.01 4.42 1l4vA2 ASN 25 H -0.05 0.29 0.19 -0.55 8.53 8.42 1l4vA2 ASN 25 HA -0.02 0.16 0.78 -0.75 4.76 4.92 1l4vA2 ASN 25 HB2 -0.08 0.25 -0.17 -0.04 2.88 2.83 1l4vA2 ASN 25 HB3 -0.05 -0.19 -0.13 -0.04 2.79 2.39 1l4vA2 ASN 25 HD21 -0.04 0.12 -0.27 -0.04 7.03 6.80 1l4vA2 ASN 25 HD22 -0.01 -0.05 -0.14 -0.04 7.74 7.51 1l4vA2 ARG 26 H -0.02 0.36 0.31 -0.55 8.46 8.56 1l4vA2 ARG 26 HA -0.01 0.18 0.90 -0.75 4.34 4.65 1l4vA2 ARG 26 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.91 1l4vA2 ARG 26 HB3 -0.01 0.17 0.07 -0.04 1.80 1.99 1l4vA2 ARG 26 HG2 -0.01 -0.02 0.20 -0.04 1.67 1.80 1l4vA2 ARG 26 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1l4vA2 ARG 26 HD2 -0.01 -0.00 -0.09 -0.04 3.22 3.07 1l4vA2 ARG 26 HD3 -0.01 -0.01 -0.19 -0.04 3.22 2.97 1l4vA2 GLY 27 H -0.02 -0.00 0.20 -0.55 8.43 8.06 1l4vA2 GLY 27 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1l4vA2 GLY 27 HA3 0.01 0.18 0.66 -0.51 4.01 4.35 1l4vA2 GLY 28 H 0.05 0.16 0.15 -0.55 8.43 8.24 1l4vA2 GLY 28 HA2 0.10 0.33 0.66 -0.51 4.01 4.59 1l4vA2 GLY 28 HA3 0.07 -0.04 0.07 -0.51 4.01 3.60 1l4vA2 TYR 29 H 0.21 0.56 0.16 -0.55 8.29 8.67 1l4vA2 TYR 29 HA -0.22 0.01 0.65 -0.75 4.56 4.24 1l4vA2 TYR 29 HB2 -0.31 -0.06 0.07 -0.04 3.06 2.72 1l4vA2 TYR 29 HB3 -0.09 0.03 -0.38 -0.04 2.98 2.49 1l4vA2 TYR 29 HD2 -0.09 0.02 0.00 -0.04 7.15 7.04 1l4vA2 TYR 29 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.74 1l4vA2 CYS 30 H -0.49 0.06 0.07 -0.55 8.50 7.59 1l4vA2 CYS 30 HA -0.33 0.02 0.32 -0.75 4.58 3.84 1l4vA2 CYS 30 HB2 -0.15 -0.07 0.02 -0.04 2.97 2.72 1l4vA2 CYS 30 HB3 -0.19 0.01 0.02 -0.04 2.97 2.76 1l4vA2 ASN 31 H -0.35 0.12 -0.13 -0.55 8.53 7.62 1l4vA2 ASN 31 HA -0.34 0.21 0.80 -0.75 4.76 4.67 1l4vA2 ASN 31 HB2 -0.43 0.07 -0.05 -0.04 2.88 2.43 1l4vA2 ASN 31 HB3 -0.21 0.30 0.07 -0.04 2.79 2.92 1l4vA2 ASN 31 HD21 0.08 0.01 0.05 -0.04 7.03 7.12 1l4vA2 ASN 31 HD22 0.26 0.06 0.04 -0.04 7.74 8.06 1l4vA2 GLY 32 H -0.03 0.21 0.08 -0.55 8.43 8.14 1l4vA2 GLY 32 HA2 -0.01 0.07 0.42 -0.51 4.01 3.98 1l4vA2 GLY 32 HA3 -0.03 0.03 0.45 -0.51 4.01 3.95 1l4vA2 LYS 33 H -0.06 0.24 0.64 -0.55 8.42 8.69 1l4vA2 LYS 33 HA -0.03 0.11 0.51 -0.75 4.32 4.17 1l4vA2 LYS 33 HB2 -0.01 0.05 0.08 -0.04 1.87 1.94 1l4vA2 LYS 33 HB3 -0.02 -0.05 -0.33 -0.04 1.79 1.35 1l4vA2 LYS 33 HG2 -0.03 -0.07 -0.13 -0.04 1.46 1.19 1l4vA2 LYS 33 HG3 -0.02 -0.01 -0.29 -0.04 1.46 1.10 1l4vA2 LYS 33 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 1l4vA2 LYS 33 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1l4vA2 LYS 33 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.84 1l4vA2 LYS 33 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1l4vA2 ALA 34 H -0.05 -0.07 0.34 -0.55 8.40 8.08 1l4vA2 ALA 34 HA -0.06 0.10 0.54 -0.75 4.34 4.17 1l4vA2 ALA 34 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1l4vA2 VAL 35 H -0.08 0.24 0.29 -0.55 8.24 8.13 1l4vA2 VAL 35 HA -0.05 0.31 0.96 -0.75 4.13 4.61 1l4vA2 VAL 35 HB -0.06 -0.07 0.18 -0.04 2.12 2.13 1l4vA2 VAL 35 HG13 -0.03 0.04 0.02 -0.04 0.97 0.96 1l4vA2 VAL 35 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.83 1l4vA2 CYS 36 H -0.07 0.22 -0.15 -0.55 8.50 7.94 1l4vA2 CYS 36 HA -0.19 -0.05 0.32 -0.75 4.58 3.90 1l4vA2 CYS 36 HB2 -0.05 0.02 -0.51 -0.04 2.97 2.40 1l4vA2 CYS 36 HB3 -0.02 0.06 -0.26 -0.04 2.97 2.72 1l4vA2 VAL 37 H -0.11 0.40 0.28 -0.55 8.24 8.26 1l4vA2 VAL 37 HA 0.03 0.15 0.94 -0.75 4.13 4.50 1l4vA2 VAL 37 HB 0.09 -0.06 0.20 -0.04 2.12 2.31 1l4vA2 VAL 37 HG13 0.07 0.00 -0.03 -0.04 0.97 0.98 1l4vA2 VAL 37 HG23 0.00 0.05 -0.12 -0.04 0.95 0.84 1l4vA2 CYS 38 H 0.06 0.16 0.09 -0.55 8.50 8.26 1l4vA2 CYS 38 HA 0.05 -0.04 0.35 -0.75 4.58 4.19 1l4vA2 CYS 38 HB2 0.05 0.03 0.10 -0.04 2.97 3.10 1l4vA2 CYS 38 HB3 0.01 -0.04 0.03 -0.04 2.97 2.94 1l4vA2 ARG 39 H 0.01 0.07 0.17 -0.55 8.46 8.15 1l4vA2 ARG 39 HA 0.01 -0.03 0.48 -0.75 4.34 4.04 1l4vA2 ARG 39 HB2 0.03 0.10 -0.37 -0.04 1.90 1.63 1l4vA2 ARG 39 HB3 -0.00 -0.03 -0.07 -0.04 1.80 1.65 1l4vA2 ARG 39 HG2 -0.02 -0.05 -0.06 -0.04 1.67 1.50 1l4vA2 ARG 39 HG3 -0.01 0.03 0.11 -0.04 1.67 1.76 1l4vA2 ARG 39 HD2 -0.10 -0.00 -0.12 -0.04 3.22 2.96 1l4vA2 ARG 39 HD3 -0.07 -0.02 -0.11 -0.04 3.22 2.99 1l4vA2 ASN 40 H -0.00 0.14 0.04 -0.55 8.53 8.17 1l4vA2 ASN 40 HA -0.01 0.16 0.46 -0.75 4.76 4.61 1l4vA2 ASN 40 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 1l4vA2 ASN 40 HB3 -0.01 -0.04 -0.18 -0.04 2.79 2.53 1l4vA2 ASN 40 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1l4vA2 ASN 40 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73