============================================================================= 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 -1.763 7.290 2.443 -99.200 -91.000 HIS 19 0.900 -0.873 -5.312 -2.829 -99.200 -91.000 TYR 29 0.840 3.201 2.220 7.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4vA4 ALA 1 HA -0.12 -0.05 0.19 -0.75 4.34 3.60 1l4vA4 ALA 1 HB3 -0.20 0.00 0.01 -0.04 1.41 1.18 1l4vA4 THR 2 H -0.06 0.10 0.08 -0.55 8.28 7.84 1l4vA4 THR 2 HA -0.06 -0.17 0.46 -0.75 4.39 3.87 1l4vA4 THR 2 HB -0.04 0.13 0.01 -0.04 4.32 4.38 1l4vA4 THR 2 HG23 -0.04 -0.01 0.10 -0.04 1.22 1.23 1l4vA4 CYS 3 H -0.07 0.32 0.07 -0.55 8.50 8.28 1l4vA4 CYS 3 HA -0.07 0.19 0.43 -0.75 4.58 4.38 1l4vA4 CYS 3 HB2 -0.10 -0.03 0.14 -0.04 2.97 2.94 1l4vA4 CYS 3 HB3 -0.12 -0.18 0.27 -0.04 2.97 2.90 1l4vA4 ASP 4 H -0.05 0.21 -1.35 -0.55 8.40 6.66 1l4vA4 ASP 4 HA -0.03 -0.04 0.23 -0.75 4.63 4.04 1l4vA4 ASP 4 HB2 -0.04 0.12 -0.40 -0.04 2.71 2.36 1l4vA4 ASP 4 HB3 -0.03 -0.01 -0.03 -0.04 2.70 2.59 1l4vA4 LEU 5 H -0.03 0.19 -0.06 -0.55 8.37 7.93 1l4vA4 LEU 5 HA -0.03 0.09 0.49 -0.75 4.35 4.15 1l4vA4 LEU 5 HB2 -0.03 -0.02 0.14 -0.04 1.64 1.69 1l4vA4 LEU 5 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1l4vA4 LEU 5 HG -0.04 0.00 -0.04 -0.04 1.64 1.53 1l4vA4 LEU 5 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 1l4vA4 LEU 5 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 1l4vA4 LEU 6 H -0.02 0.06 -0.07 -0.55 8.37 7.79 1l4vA4 LEU 6 HA -0.01 0.24 0.82 -0.75 4.35 4.64 1l4vA4 LEU 6 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.70 1l4vA4 LEU 6 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 1l4vA4 LEU 6 HG -0.02 0.04 -0.57 -0.04 1.64 1.05 1l4vA4 LEU 6 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1l4vA4 LEU 6 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1l4vA4 SER 7 H -0.01 0.23 0.16 -0.55 8.46 8.29 1l4vA4 SER 7 HA -0.01 0.12 0.66 -0.75 4.49 4.51 1l4vA4 SER 7 HB2 -0.01 -0.01 -0.18 -0.04 3.95 3.71 1l4vA4 SER 7 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.82 1l4vA4 GLY 8 H -0.01 0.08 0.07 -0.55 8.43 8.02 1l4vA4 GLY 8 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.85 1l4vA4 GLY 8 HA3 -0.01 0.22 0.73 -0.51 4.01 4.44 1l4vA4 THR 9 H -0.00 0.06 0.12 -0.55 8.28 7.90 1l4vA4 THR 9 HA -0.00 -0.03 0.33 -0.75 4.39 3.93 1l4vA4 THR 9 HB -0.00 0.07 0.14 -0.04 4.32 4.49 1l4vA4 THR 9 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.16 1l4vA4 GLY 10 H -0.01 -0.07 -0.17 -0.55 8.43 7.63 1l4vA4 GLY 10 HA2 -0.02 0.05 0.21 -0.51 4.01 3.74 1l4vA4 GLY 10 HA3 -0.02 -0.06 0.20 -0.51 4.01 3.62 1l4vA4 ILE 11 H -0.02 -0.13 0.05 -0.55 8.25 7.60 1l4vA4 ILE 11 HA -0.07 0.11 0.49 -0.75 4.18 3.95 1l4vA4 ILE 11 HB -0.02 -0.05 0.16 -0.04 1.89 1.94 1l4vA4 ILE 11 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.41 1l4vA4 ILE 11 HG13 -0.11 -0.02 0.15 -0.04 1.21 1.19 1l4vA4 ILE 11 HG23 0.00 -0.03 -0.15 -0.04 0.93 0.71 1l4vA4 ILE 11 HD13 -0.01 0.01 0.08 -0.04 0.88 0.92 1l4vA4 ASN 12 H -0.21 0.20 0.32 -0.55 8.53 8.29 1l4vA4 ASN 12 HA -0.03 0.04 0.45 -0.75 4.76 4.46 1l4vA4 ASN 12 HB2 -0.05 0.46 -0.33 -0.04 2.88 2.92 1l4vA4 ASN 12 HB3 -0.06 -0.08 -0.05 -0.04 2.79 2.55 1l4vA4 ASN 12 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 1l4vA4 ASN 12 HD22 -0.01 0.17 0.02 -0.04 7.74 7.87 1l4vA4 HIS 13 H 0.04 0.06 0.11 -0.55 8.41 8.07 1l4vA4 HIS 13 HA 0.03 0.14 0.74 -0.75 4.63 4.78 1l4vA4 HIS 13 HB2 0.03 -0.06 0.10 -0.04 3.26 3.29 1l4vA4 HIS 13 HB3 0.04 0.06 0.09 -0.04 3.20 3.35 1l4vA4 HIS 13 HD2 0.02 -0.05 -0.18 -0.04 6.97 6.72 1l4vA4 HIS 13 HE1 0.06 0.07 0.05 -0.04 7.75 7.90 1l4vA4 SER 14 H 0.15 0.22 0.18 -0.55 8.46 8.47 1l4vA4 SER 14 HA 0.08 0.10 0.38 -0.75 4.49 4.29 1l4vA4 SER 14 HB2 0.05 0.08 0.07 -0.04 3.95 4.11 1l4vA4 SER 14 HB3 0.06 0.03 0.17 -0.04 3.93 4.16 1l4vA4 ALA 15 H 0.05 -0.04 -0.41 -0.55 8.40 7.45 1l4vA4 ALA 15 HA 0.05 0.05 0.33 -0.75 4.34 4.02 1l4vA4 ALA 15 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1l4vA4 CYS 16 H 0.06 0.41 -0.34 -0.55 8.50 8.07 1l4vA4 CYS 16 HA 0.17 0.14 0.32 -0.75 4.58 4.46 1l4vA4 CYS 16 HB2 0.03 0.02 -0.04 -0.04 2.97 2.93 1l4vA4 CYS 16 HB3 0.07 -0.02 -0.07 -0.04 2.97 2.91 1l4vA4 ALA 17 H 0.08 0.26 -0.09 -0.55 8.40 8.11 1l4vA4 ALA 17 HA 0.02 -0.06 0.20 -0.75 4.34 3.75 1l4vA4 ALA 17 HB3 0.06 -0.06 0.16 -0.04 1.41 1.52 1l4vA4 ALA 18 H 0.06 0.43 -0.79 -0.55 8.40 7.55 1l4vA4 ALA 18 HA 0.02 0.06 0.52 -0.75 4.34 4.18 1l4vA4 ALA 18 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 1l4vA4 HIS 19 H 0.14 0.61 0.11 -0.55 8.41 8.72 1l4vA4 HIS 19 HA 0.00 0.02 0.36 -0.75 4.63 4.26 1l4vA4 HIS 19 HB2 -0.00 -0.04 0.09 -0.04 3.26 3.27 1l4vA4 HIS 19 HB3 -0.00 0.16 0.20 -0.04 3.20 3.52 1l4vA4 HIS 19 HD2 -0.01 0.07 0.08 -0.04 6.97 7.08 1l4vA4 HIS 19 HE1 -0.01 -0.02 -0.11 -0.04 7.75 7.57 1l4vA4 CYS 20 H -0.23 0.52 -0.50 -0.55 8.50 7.74 1l4vA4 CYS 20 HA -0.65 0.05 0.29 -0.75 4.58 3.52 1l4vA4 CYS 20 HB2 -0.16 0.15 -0.14 -0.04 2.97 2.78 1l4vA4 CYS 20 HB3 -0.10 -0.02 -0.10 -0.04 2.97 2.72 1l4vA4 LEU 21 H -0.09 0.50 -0.24 -0.55 8.37 8.00 1l4vA4 LEU 21 HA -0.05 -0.02 0.17 -0.75 4.35 3.70 1l4vA4 LEU 21 HB2 -0.03 0.21 0.24 -0.04 1.64 2.03 1l4vA4 LEU 21 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.55 1l4vA4 LEU 21 HG -0.02 -0.14 -0.21 -0.04 1.64 1.23 1l4vA4 LEU 21 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1l4vA4 LEU 21 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.83 1l4vA4 LEU 22 H -0.05 0.49 -0.27 -0.55 8.37 7.99 1l4vA4 LEU 22 HA -0.02 0.02 0.35 -0.75 4.35 3.95 1l4vA4 LEU 22 HB2 -0.00 0.10 0.04 -0.04 1.64 1.73 1l4vA4 LEU 22 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 1l4vA4 LEU 22 HG -0.01 0.01 0.05 -0.04 1.64 1.65 1l4vA4 LEU 22 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1l4vA4 LEU 22 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1l4vA4 ARG 23 H -0.12 0.39 -0.61 -0.55 8.46 7.57 1l4vA4 ARG 23 HA -0.01 0.01 0.55 -0.75 4.34 4.14 1l4vA4 ARG 23 HB2 -0.24 0.18 0.27 -0.04 1.90 2.07 1l4vA4 ARG 23 HB3 -0.08 -0.10 -0.06 -0.04 1.80 1.52 1l4vA4 ARG 23 HG2 0.07 -0.01 0.02 -0.04 1.67 1.71 1l4vA4 ARG 23 HG3 0.08 -0.08 -0.03 -0.04 1.67 1.60 1l4vA4 ARG 23 HD2 0.00 0.03 0.09 -0.04 3.22 3.31 1l4vA4 ARG 23 HD3 0.03 -0.02 0.07 -0.04 3.22 3.26 1l4vA4 GLY 24 H -0.05 0.35 -0.22 -0.55 8.43 7.96 1l4vA4 GLY 24 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 1l4vA4 GLY 24 HA3 -0.02 0.10 0.88 -0.51 4.01 4.47 1l4vA4 ASN 25 H -0.05 0.24 0.17 -0.55 8.53 8.34 1l4vA4 ASN 25 HA -0.02 0.17 0.75 -0.75 4.76 4.91 1l4vA4 ASN 25 HB2 -0.08 0.24 -0.23 -0.04 2.88 2.77 1l4vA4 ASN 25 HB3 -0.04 -0.18 -0.09 -0.04 2.79 2.44 1l4vA4 ASN 25 HD21 -0.04 0.12 -0.27 -0.04 7.03 6.79 1l4vA4 ASN 25 HD22 -0.02 -0.05 -0.12 -0.04 7.74 7.52 1l4vA4 ARG 26 H -0.01 0.33 0.29 -0.55 8.46 8.52 1l4vA4 ARG 26 HA -0.01 0.20 0.92 -0.75 4.34 4.70 1l4vA4 ARG 26 HB2 -0.00 0.07 0.07 -0.04 1.90 2.00 1l4vA4 ARG 26 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 1l4vA4 ARG 26 HG2 0.00 -0.03 0.14 -0.04 1.67 1.74 1l4vA4 ARG 26 HG3 -0.00 0.04 0.12 -0.04 1.67 1.79 1l4vA4 ARG 26 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1l4vA4 ARG 26 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1l4vA4 GLY 27 H -0.01 -0.02 0.22 -0.55 8.43 8.07 1l4vA4 GLY 27 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 1l4vA4 GLY 27 HA3 0.02 0.14 0.63 -0.51 4.01 4.29 1l4vA4 GLY 28 H 0.06 0.23 0.20 -0.55 8.43 8.38 1l4vA4 GLY 28 HA2 0.10 0.24 0.39 -0.51 4.01 4.23 1l4vA4 GLY 28 HA3 0.04 -0.02 0.13 -0.51 4.01 3.65 1l4vA4 TYR 29 H 0.03 0.84 0.24 -0.55 8.29 8.84 1l4vA4 TYR 29 HA 0.08 0.03 0.71 -0.75 4.56 4.62 1l4vA4 TYR 29 HB2 0.06 0.01 0.02 -0.04 3.06 3.11 1l4vA4 TYR 29 HB3 0.03 0.00 -0.28 -0.04 2.98 2.70 1l4vA4 TYR 29 HD2 0.04 0.07 -0.21 -0.04 7.15 7.02 1l4vA4 TYR 29 HE2 0.02 0.00 -0.06 -0.04 6.85 6.78 1l4vA4 CYS 30 H 0.15 0.12 0.13 -0.55 8.50 8.35 1l4vA4 CYS 30 HA -0.18 0.13 0.47 -0.75 4.58 4.25 1l4vA4 CYS 30 HB2 -0.08 -0.02 0.18 -0.04 2.97 3.01 1l4vA4 CYS 30 HB3 -0.05 0.05 0.10 -0.04 2.97 3.02 1l4vA4 ASN 31 H -0.35 0.41 0.44 -0.55 8.53 8.48 1l4vA4 ASN 31 HA 0.13 0.22 0.76 -0.75 4.76 5.12 1l4vA4 ASN 31 HB2 0.17 -0.00 0.14 -0.04 2.88 3.14 1l4vA4 ASN 31 HB3 -0.71 0.12 0.15 -0.04 2.79 2.31 1l4vA4 ASN 31 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 1l4vA4 ASN 31 HD22 0.07 0.01 0.05 -0.04 7.74 7.83 1l4vA4 GLY 32 H 0.07 0.19 0.11 -0.55 8.43 8.25 1l4vA4 GLY 32 HA2 0.02 0.07 0.43 -0.51 4.01 4.02 1l4vA4 GLY 32 HA3 -0.00 0.02 0.48 -0.51 4.01 4.01 1l4vA4 LYS 33 H -0.01 0.37 0.46 -0.55 8.42 8.68 1l4vA4 LYS 33 HA 0.02 0.11 0.40 -0.75 4.32 4.09 1l4vA4 LYS 33 HB2 0.01 0.17 -0.02 -0.04 1.87 1.99 1l4vA4 LYS 33 HB3 -0.01 -0.09 -0.16 -0.04 1.79 1.49 1l4vA4 LYS 33 HG2 -0.01 -0.01 -0.28 -0.04 1.46 1.11 1l4vA4 LYS 33 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.46 1l4vA4 LYS 33 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 1l4vA4 LYS 33 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1l4vA4 LYS 33 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1l4vA4 LYS 33 HE3 0.01 0.05 0.06 -0.04 2.99 3.07 1l4vA4 ALA 34 H -0.03 -0.06 0.26 -0.55 8.40 8.03 1l4vA4 ALA 34 HA -0.07 0.12 0.38 -0.75 4.34 4.02 1l4vA4 ALA 34 HB3 -0.04 0.04 -0.10 -0.04 1.41 1.27 1l4vA4 VAL 35 H -0.06 0.28 0.27 -0.55 8.24 8.17 1l4vA4 VAL 35 HA -0.06 0.14 0.90 -0.75 4.13 4.36 1l4vA4 VAL 35 HB -0.07 0.01 0.14 -0.04 2.12 2.16 1l4vA4 VAL 35 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 1l4vA4 VAL 35 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.83 1l4vA4 CYS 36 H -0.06 0.18 0.00 -0.55 8.50 8.07 1l4vA4 CYS 36 HA -0.09 -0.04 0.27 -0.75 4.58 3.97 1l4vA4 CYS 36 HB2 -0.04 0.16 -0.27 -0.04 2.97 2.79 1l4vA4 CYS 36 HB3 -0.02 0.06 -0.00 -0.04 2.97 2.96 1l4vA4 VAL 37 H -0.25 0.33 0.18 -0.55 8.24 7.96 1l4vA4 VAL 37 HA -0.08 0.10 0.80 -0.75 4.13 4.20 1l4vA4 VAL 37 HB -0.63 0.18 0.37 -0.04 2.12 1.99 1l4vA4 VAL 37 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.90 1l4vA4 VAL 37 HG23 -0.13 -0.03 -0.04 -0.04 0.95 0.71 1l4vA4 CYS 38 H -0.01 0.17 0.10 -0.55 8.50 8.21 1l4vA4 CYS 38 HA 0.01 0.04 0.48 -0.75 4.58 4.35 1l4vA4 CYS 38 HB2 0.01 0.02 0.10 -0.04 2.97 3.06 1l4vA4 CYS 38 HB3 -0.00 -0.05 0.04 -0.04 2.97 2.92 1l4vA4 ARG 39 H 0.01 0.18 0.16 -0.55 8.46 8.25 1l4vA4 ARG 39 HA 0.03 0.00 0.44 -0.75 4.34 4.06 1l4vA4 ARG 39 HB2 0.10 0.17 -0.46 -0.04 1.90 1.67 1l4vA4 ARG 39 HB3 0.05 -0.07 -0.25 -0.04 1.80 1.49 1l4vA4 ARG 39 HG2 0.03 -0.08 -0.12 -0.04 1.67 1.46 1l4vA4 ARG 39 HG3 0.07 0.05 -0.01 -0.04 1.67 1.74 1l4vA4 ARG 39 HD2 0.03 0.01 -0.10 -0.04 3.22 3.12 1l4vA4 ARG 39 HD3 0.05 -0.01 -0.16 -0.04 3.22 3.06 1l4vA4 ASN 40 H 0.01 0.21 0.02 -0.55 8.53 8.22 1l4vA4 ASN 40 HA -0.00 0.01 0.64 -0.75 4.76 4.66 1l4vA4 ASN 40 HB2 0.00 0.00 0.05 -0.04 2.88 2.90 1l4vA4 ASN 40 HB3 0.00 0.03 0.08 -0.04 2.79 2.87 1l4vA4 ASN 40 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 1l4vA4 ASN 40 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76