============================================================================= 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 -1.999 6.355 4.235 -99.200 -91.000 HIS 19 0.900 -0.777 -5.383 -2.919 -99.200 -91.000 TYR 29 0.840 3.376 2.568 7.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4vA11 ALA 1 HA -0.14 -0.01 0.16 -0.75 4.34 3.60 1l4vA11 ALA 1 HB3 -0.22 0.00 -0.08 -0.04 1.41 1.07 1l4vA11 THR 2 H -0.08 0.05 0.08 -0.55 8.28 7.78 1l4vA11 THR 2 HA -0.06 0.01 0.27 -0.75 4.39 3.86 1l4vA11 THR 2 HB -0.05 0.12 0.08 -0.04 4.32 4.43 1l4vA11 THR 2 HG23 -0.04 -0.08 0.12 -0.04 1.22 1.19 1l4vA11 CYS 3 H -0.06 0.02 0.01 -0.55 8.50 7.92 1l4vA11 CYS 3 HA -0.06 0.20 0.72 -0.75 4.58 4.70 1l4vA11 CYS 3 HB2 -0.09 -0.05 -0.04 -0.04 2.97 2.75 1l4vA11 CYS 3 HB3 -0.10 0.07 -0.08 -0.04 2.97 2.82 1l4vA11 ASP 4 H -0.05 -0.10 0.14 -0.55 8.40 7.84 1l4vA11 ASP 4 HA -0.03 0.06 0.31 -0.75 4.63 4.22 1l4vA11 ASP 4 HB2 -0.02 -0.08 0.17 -0.04 2.71 2.74 1l4vA11 ASP 4 HB3 -0.03 0.08 0.06 -0.04 2.70 2.77 1l4vA11 LEU 5 H -0.02 0.07 0.16 -0.55 8.37 8.04 1l4vA11 LEU 5 HA -0.01 -0.07 0.41 -0.75 4.35 3.93 1l4vA11 LEU 5 HB2 -0.02 0.20 -0.33 -0.04 1.64 1.45 1l4vA11 LEU 5 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.65 1l4vA11 LEU 5 HG -0.01 -0.06 0.09 -0.04 1.64 1.62 1l4vA11 LEU 5 HD13 -0.01 0.05 0.01 -0.04 0.93 0.93 1l4vA11 LEU 5 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1l4vA11 LEU 6 H -0.01 0.11 0.02 -0.55 8.37 7.95 1l4vA11 LEU 6 HA -0.00 0.20 0.80 -0.75 4.35 4.59 1l4vA11 LEU 6 HB2 -0.00 0.01 0.14 -0.04 1.64 1.75 1l4vA11 LEU 6 HB3 -0.01 0.07 -0.09 -0.04 1.64 1.57 1l4vA11 LEU 6 HG -0.00 -0.06 -0.04 -0.04 1.64 1.49 1l4vA11 LEU 6 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 1l4vA11 LEU 6 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 1l4vA11 SER 7 H -0.00 0.08 -0.14 -0.55 8.46 7.85 1l4vA11 SER 7 HA 0.00 0.18 0.73 -0.75 4.49 4.65 1l4vA11 SER 7 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.05 1l4vA11 SER 7 HB3 0.00 0.07 0.16 -0.04 3.93 4.12 1l4vA11 GLY 8 H 0.00 0.27 -0.02 -0.55 8.43 8.14 1l4vA11 GLY 8 HA2 0.01 0.04 0.24 -0.51 4.01 3.78 1l4vA11 GLY 8 HA3 0.01 0.23 0.76 -0.51 4.01 4.50 1l4vA11 THR 9 H 0.01 -0.00 -0.14 -0.55 8.28 7.60 1l4vA11 THR 9 HA 0.01 0.02 0.33 -0.75 4.39 3.99 1l4vA11 THR 9 HB 0.01 0.18 0.15 -0.04 4.32 4.63 1l4vA11 THR 9 HG23 0.02 -0.01 0.08 -0.04 1.22 1.26 1l4vA11 GLY 10 H 0.01 0.12 -0.29 -0.55 8.43 7.73 1l4vA11 GLY 10 HA2 0.04 0.21 0.82 -0.51 4.01 4.56 1l4vA11 GLY 10 HA3 0.02 -0.01 0.21 -0.51 4.01 3.72 1l4vA11 ILE 11 H 0.04 0.09 -0.18 -0.55 8.25 7.66 1l4vA11 ILE 11 HA -0.04 0.13 0.34 -0.75 4.18 3.86 1l4vA11 ILE 11 HB 0.12 -0.03 -0.06 -0.04 1.89 1.89 1l4vA11 ILE 11 HG12 0.05 -0.02 0.03 -0.04 1.49 1.51 1l4vA11 ILE 11 HG13 0.03 -0.01 0.04 -0.04 1.21 1.22 1l4vA11 ILE 11 HG23 -0.13 0.01 -0.01 -0.04 0.93 0.75 1l4vA11 ILE 11 HD13 0.10 0.01 0.00 -0.04 0.88 0.95 1l4vA11 ASN 12 H -0.13 0.14 0.12 -0.55 8.53 8.12 1l4vA11 ASN 12 HA 0.01 0.14 0.85 -0.75 4.76 5.01 1l4vA11 ASN 12 HB2 -0.03 0.17 0.07 -0.04 2.88 3.06 1l4vA11 ASN 12 HB3 -0.07 -0.03 0.12 -0.04 2.79 2.77 1l4vA11 ASN 12 HD21 -0.02 0.16 0.01 -0.04 7.03 7.14 1l4vA11 ASN 12 HD22 -0.00 -0.07 0.01 -0.04 7.74 7.64 1l4vA11 HIS 13 H 0.13 0.08 0.20 -0.55 8.41 8.27 1l4vA11 HIS 13 HA 0.04 0.15 0.89 -0.75 4.63 4.95 1l4vA11 HIS 13 HB2 0.04 0.02 0.09 -0.04 3.26 3.37 1l4vA11 HIS 13 HB3 0.07 0.07 0.07 -0.04 3.20 3.37 1l4vA11 HIS 13 HD2 0.03 0.14 -0.17 -0.04 6.97 6.93 1l4vA11 HIS 13 HE1 0.11 0.02 -0.02 -0.04 7.75 7.81 1l4vA11 SER 14 H 0.12 0.05 0.17 -0.55 8.46 8.25 1l4vA11 SER 14 HA 0.07 0.12 0.34 -0.75 4.49 4.27 1l4vA11 SER 14 HB2 0.04 0.08 -0.03 -0.04 3.95 4.00 1l4vA11 SER 14 HB3 0.05 0.07 0.12 -0.04 3.93 4.13 1l4vA11 ALA 15 H 0.03 0.07 -0.21 -0.55 8.40 7.75 1l4vA11 ALA 15 HA 0.03 0.06 0.30 -0.75 4.34 3.98 1l4vA11 ALA 15 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1l4vA11 CYS 16 H 0.02 0.10 -0.48 -0.55 8.50 7.59 1l4vA11 CYS 16 HA 0.14 0.12 0.31 -0.75 4.58 4.40 1l4vA11 CYS 16 HB2 0.03 0.03 -0.13 -0.04 2.97 2.86 1l4vA11 CYS 16 HB3 0.02 0.01 -0.22 -0.04 2.97 2.74 1l4vA11 ALA 17 H 0.08 0.50 -0.09 -0.55 8.40 8.34 1l4vA11 ALA 17 HA 0.04 -0.09 0.35 -0.75 4.34 3.89 1l4vA11 ALA 17 HB3 0.07 0.06 0.10 -0.04 1.41 1.60 1l4vA11 ALA 18 H 0.07 0.47 -0.73 -0.55 8.40 7.67 1l4vA11 ALA 18 HA 0.02 0.10 0.69 -0.75 4.34 4.40 1l4vA11 ALA 18 HB3 0.05 -0.02 0.00 -0.04 1.41 1.39 1l4vA11 HIS 19 H 0.16 0.56 0.13 -0.55 8.41 8.71 1l4vA11 HIS 19 HA 0.00 0.04 0.38 -0.75 4.63 4.30 1l4vA11 HIS 19 HB2 -0.00 -0.02 0.10 -0.04 3.26 3.29 1l4vA11 HIS 19 HB3 -0.00 0.16 0.20 -0.04 3.20 3.52 1l4vA11 HIS 19 HD2 -0.00 -0.02 -0.05 -0.04 6.97 6.85 1l4vA11 HIS 19 HE1 -0.01 -0.03 -0.09 -0.04 7.75 7.57 1l4vA11 CYS 20 H -0.07 0.37 -0.49 -0.55 8.50 7.76 1l4vA11 CYS 20 HA -0.58 0.09 0.38 -0.75 4.58 3.71 1l4vA11 CYS 20 HB2 -0.04 -0.04 0.07 -0.04 2.97 2.92 1l4vA11 CYS 20 HB3 -0.08 -0.14 -0.10 -0.04 2.97 2.61 1l4vA11 LEU 21 H -0.06 0.35 -0.26 -0.55 8.37 7.85 1l4vA11 LEU 21 HA -0.04 0.09 0.17 -0.75 4.35 3.82 1l4vA11 LEU 21 HB2 -0.01 0.21 0.25 -0.04 1.64 2.05 1l4vA11 LEU 21 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1l4vA11 LEU 21 HG -0.01 -0.18 -0.29 -0.04 1.64 1.11 1l4vA11 LEU 21 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1l4vA11 LEU 21 HD23 -0.01 0.06 -0.01 -0.04 0.89 0.90 1l4vA11 LEU 22 H -0.05 0.46 -0.30 -0.55 8.37 7.93 1l4vA11 LEU 22 HA -0.02 0.02 0.34 -0.75 4.35 3.93 1l4vA11 LEU 22 HB2 -0.02 0.13 0.06 -0.04 1.64 1.77 1l4vA11 LEU 22 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 1l4vA11 LEU 22 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 1l4vA11 LEU 22 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 1l4vA11 LEU 22 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1l4vA11 ARG 23 H -0.13 0.31 -0.49 -0.55 8.46 7.59 1l4vA11 ARG 23 HA -0.05 -0.02 0.45 -0.75 4.34 3.97 1l4vA11 ARG 23 HB2 -0.27 0.20 0.33 -0.04 1.90 2.11 1l4vA11 ARG 23 HB3 -0.11 -0.10 -0.07 -0.04 1.80 1.48 1l4vA11 ARG 23 HG2 -0.05 -0.00 0.06 -0.04 1.67 1.64 1l4vA11 ARG 23 HG3 -0.08 -0.08 0.01 -0.04 1.67 1.47 1l4vA11 ARG 23 HD2 -0.03 0.06 0.17 -0.04 3.22 3.37 1l4vA11 ARG 23 HD3 -0.00 -0.04 0.05 -0.04 3.22 3.20 1l4vA11 GLY 24 H -0.06 0.34 -0.41 -0.55 8.43 7.76 1l4vA11 GLY 24 HA2 -0.02 0.03 0.28 -0.51 4.01 3.80 1l4vA11 GLY 24 HA3 -0.02 0.10 0.87 -0.51 4.01 4.44 1l4vA11 ASN 25 H -0.05 0.26 0.12 -0.55 8.53 8.31 1l4vA11 ASN 25 HA -0.02 0.11 0.70 -0.75 4.76 4.80 1l4vA11 ASN 25 HB2 -0.08 0.24 -0.29 -0.04 2.88 2.71 1l4vA11 ASN 25 HB3 -0.04 -0.20 -0.24 -0.04 2.79 2.27 1l4vA11 ASN 25 HD21 -0.04 0.09 -0.32 -0.04 7.03 6.72 1l4vA11 ASN 25 HD22 -0.02 -0.01 -0.23 -0.04 7.74 7.44 1l4vA11 ARG 26 H -0.00 0.56 0.49 -0.55 8.46 8.95 1l4vA11 ARG 26 HA -0.00 0.19 0.87 -0.75 4.34 4.64 1l4vA11 ARG 26 HB2 0.00 -0.19 0.07 -0.04 1.90 1.75 1l4vA11 ARG 26 HB3 0.01 0.21 0.02 -0.04 1.80 2.00 1l4vA11 ARG 26 HG2 0.01 0.01 0.19 -0.04 1.67 1.83 1l4vA11 ARG 26 HG3 0.01 -0.03 0.03 -0.04 1.67 1.63 1l4vA11 ARG 26 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 1l4vA11 ARG 26 HD3 0.02 0.10 -0.32 -0.04 3.22 2.98 1l4vA11 GLY 27 H 0.00 -0.02 0.09 -0.55 8.43 7.96 1l4vA11 GLY 27 HA2 0.02 -0.06 0.32 -0.51 4.01 3.77 1l4vA11 GLY 27 HA3 0.03 0.24 0.80 -0.51 4.01 4.57 1l4vA11 GLY 28 H 0.07 0.14 0.13 -0.55 8.43 8.24 1l4vA11 GLY 28 HA2 0.14 0.08 0.35 -0.51 4.01 4.07 1l4vA11 GLY 28 HA3 0.14 0.07 0.60 -0.51 4.01 4.31 1l4vA11 TYR 29 H 0.20 0.55 0.31 -0.55 8.29 8.80 1l4vA11 TYR 29 HA 0.12 0.10 0.68 -0.75 4.56 4.71 1l4vA11 TYR 29 HB2 0.23 -0.04 0.13 -0.04 3.06 3.34 1l4vA11 TYR 29 HB3 0.09 0.07 -0.26 -0.04 2.98 2.83 1l4vA11 TYR 29 HD2 0.07 0.01 -0.11 -0.04 7.15 7.08 1l4vA11 TYR 29 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.71 1l4vA11 CYS 30 H 0.11 0.20 0.18 -0.55 8.50 8.44 1l4vA11 CYS 30 HA -0.34 0.12 1.17 -0.75 4.58 4.77 1l4vA11 CYS 30 HB2 -0.16 -0.01 0.07 -0.04 2.97 2.83 1l4vA11 CYS 30 HB3 -0.21 -0.01 0.06 -0.04 2.97 2.77 1l4vA11 ASN 31 H -0.33 0.31 0.25 -0.55 8.53 8.22 1l4vA11 ASN 31 HA 0.15 0.11 0.59 -0.75 4.76 4.86 1l4vA11 ASN 31 HB2 -0.01 -0.14 0.04 -0.04 2.88 2.74 1l4vA11 ASN 31 HB3 0.09 0.08 0.11 -0.04 2.79 3.04 1l4vA11 ASN 31 HD21 -0.64 0.01 -0.03 -0.04 7.03 6.33 1l4vA11 ASN 31 HD22 -0.39 0.05 0.04 -0.04 7.74 7.40 1l4vA11 GLY 32 H 0.08 0.21 0.22 -0.55 8.43 8.40 1l4vA11 GLY 32 HA2 0.00 0.10 0.36 -0.51 4.01 3.96 1l4vA11 GLY 32 HA3 0.02 0.08 0.36 -0.51 4.01 3.96 1l4vA11 LYS 33 H 0.00 -0.06 -0.95 -0.55 8.42 6.85 1l4vA11 LYS 33 HA -0.01 0.07 0.33 -0.75 4.32 3.96 1l4vA11 LYS 33 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.84 1l4vA11 LYS 33 HB3 -0.02 -0.03 -0.05 -0.04 1.79 1.65 1l4vA11 LYS 33 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 1l4vA11 LYS 33 HG3 -0.01 0.03 0.12 -0.04 1.46 1.56 1l4vA11 LYS 33 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1l4vA11 LYS 33 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1l4vA11 LYS 33 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1l4vA11 LYS 33 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1l4vA11 ALA 34 H -0.03 0.32 -0.92 -0.55 8.40 7.21 1l4vA11 ALA 34 HA -0.05 -0.09 0.29 -0.75 4.34 3.74 1l4vA11 ALA 34 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.45 1l4vA11 VAL 35 H -0.07 0.35 -0.01 -0.55 8.24 7.96 1l4vA11 VAL 35 HA -0.06 0.16 0.91 -0.75 4.13 4.39 1l4vA11 VAL 35 HB -0.07 -0.09 -0.03 -0.04 2.12 1.89 1l4vA11 VAL 35 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 1l4vA11 VAL 35 HG23 -0.04 0.05 -0.34 -0.04 0.95 0.58 1l4vA11 CYS 36 H -0.07 0.19 0.14 -0.55 8.50 8.21 1l4vA11 CYS 36 HA -0.13 0.09 0.76 -0.75 4.58 4.54 1l4vA11 CYS 36 HB2 -0.07 0.09 0.21 -0.04 2.97 3.16 1l4vA11 CYS 36 HB3 -0.02 0.03 -0.03 -0.04 2.97 2.91 1l4vA11 VAL 37 H -0.27 0.37 0.37 -0.55 8.24 8.17 1l4vA11 VAL 37 HA -0.06 0.16 0.92 -0.75 4.13 4.39 1l4vA11 VAL 37 HB -0.40 -0.03 0.17 -0.04 2.12 1.82 1l4vA11 VAL 37 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 1l4vA11 VAL 37 HG23 -0.11 -0.01 -0.14 -0.04 0.95 0.65 1l4vA11 CYS 38 H -0.00 0.21 0.13 -0.55 8.50 8.29 1l4vA11 CYS 38 HA 0.05 0.14 0.78 -0.75 4.58 4.79 1l4vA11 CYS 38 HB2 0.02 0.05 -0.09 -0.04 2.97 2.91 1l4vA11 CYS 38 HB3 0.01 -0.04 -0.08 -0.04 2.97 2.82 1l4vA11 ARG 39 H 0.03 0.43 0.16 -0.55 8.46 8.53 1l4vA11 ARG 39 HA 0.02 0.14 0.73 -0.75 4.34 4.48 1l4vA11 ARG 39 HB2 0.03 0.08 -0.00 -0.04 1.90 1.97 1l4vA11 ARG 39 HB3 0.04 0.05 -0.03 -0.04 1.80 1.81 1l4vA11 ARG 39 HG2 0.08 -0.11 -0.14 -0.04 1.67 1.46 1l4vA11 ARG 39 HG3 0.04 0.23 0.15 -0.04 1.67 2.05 1l4vA11 ARG 39 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.17 1l4vA11 ARG 39 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1l4vA11 ASN 40 H 0.01 0.21 0.08 -0.55 8.53 8.27 1l4vA11 ASN 40 HA -0.00 -0.06 0.83 -0.75 4.76 4.78 1l4vA11 ASN 40 HB2 -0.00 0.19 0.12 -0.04 2.88 3.14 1l4vA11 ASN 40 HB3 -0.01 0.01 -0.00 -0.04 2.79 2.75 1l4vA11 ASN 40 HD21 -0.00 0.02 0.00 -0.04 7.03 7.01 1l4vA11 ASN 40 HD22 0.00 0.01 0.03 -0.04 7.74 7.74